Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_tetrahydrofuran.com Output=isavuconazole_2113413_M062X_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-29398.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= 29400. 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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00897 SCF Done: E(RM062X) = -1754.22092666 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97243 -25.28404 -25.27363 -19.67240 -14.86856 Alpha occ. eigenvalues -- -14.80891 -14.77767 -14.77285 -14.76609 -10.66074 Alpha occ. eigenvalues -- -10.65990 -10.64935 -10.63915 -10.63027 -10.62112 Alpha occ. eigenvalues -- -10.61165 -10.61121 -10.60578 -10.60127 -10.60063 Alpha occ. eigenvalues -- -10.59964 -10.59196 -10.59010 -10.58585 -10.57927 Alpha occ. eigenvalues -- -10.57832 -10.57712 -10.57178 -10.56739 -10.54938 Alpha occ. eigenvalues -- -8.31780 -6.23747 -6.23518 -6.23332 -1.37964 Alpha occ. eigenvalues -- -1.37411 -1.21943 -1.19077 -1.09439 -1.03054 Alpha occ. eigenvalues -- -1.02405 -1.01373 -0.98570 -0.96532 -0.95164 Alpha occ. eigenvalues -- -0.90840 -0.90562 -0.86464 -0.86222 -0.85458 Alpha occ. eigenvalues -- -0.84581 -0.81381 -0.74952 -0.73384 -0.72829 Alpha occ. eigenvalues -- -0.71622 -0.70887 -0.70653 -0.69573 -0.66343 Alpha occ. eigenvalues -- -0.65038 -0.64127 -0.63941 -0.63550 -0.61799 Alpha occ. eigenvalues -- -0.61423 -0.59800 -0.59488 -0.57732 -0.56914 Alpha occ. eigenvalues -- -0.56802 -0.56399 -0.54965 -0.53956 -0.53617 Alpha occ. eigenvalues -- -0.53190 -0.52287 -0.51381 -0.50959 -0.50826 Alpha occ. eigenvalues -- -0.50431 -0.49208 -0.49160 -0.47841 -0.47809 Alpha occ. eigenvalues -- -0.47201 -0.46362 -0.45340 -0.44672 -0.44487 Alpha occ. eigenvalues -- -0.44121 -0.43118 -0.42179 -0.42112 -0.40244 Alpha occ. eigenvalues -- -0.40127 -0.39155 -0.36846 -0.36517 -0.35788 Alpha occ. eigenvalues -- -0.35604 -0.34632 -0.34035 -0.33319 -0.32629 Alpha occ. eigenvalues -- -0.30913 -0.28627 -0.26987 Alpha virt. eigenvalues -- -0.06497 -0.03379 0.00140 0.01889 0.03587 Alpha virt. eigenvalues -- 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-0.040431 0.501483 4.973914 31 C 0.001063 0.005025 -0.037898 0.241338 -0.038023 0.004588 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 -0.006028 0.002650 0.000122 -0.000001 0.000003 -0.000201 38 H -0.034464 0.372678 -0.029966 0.003308 0.000553 0.004444 39 H 0.002507 -0.025739 0.378952 -0.039685 0.003668 0.000586 40 H 0.002698 0.000541 0.003734 -0.040585 0.379543 -0.025985 41 H -0.039055 0.004329 0.000496 0.003407 -0.032756 0.377874 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 0.001772 -0.000001 0.003557 2 F -0.000000 -0.000000 -0.000000 -0.001157 0.000380 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000453 4 O 0.000000 0.000006 0.000000 0.005342 0.000000 0.001426 5 H -0.000000 -0.000041 -0.000012 0.000325 -0.000000 -0.000104 6 N 0.000000 -0.039604 -0.027854 0.000000 0.000000 0.000000 7 N 0.000000 -0.046832 0.002606 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004860 -0.041994 0.000008 -0.000000 0.000111 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000673 10 N 0.897495 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406036 0.005475 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005893 0.395196 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000110 0.001211 0.000209 0.000000 -0.004341 14 C -0.000000 0.000000 -0.000042 -0.003288 -0.000008 -0.024892 15 C 0.000000 0.000000 0.000089 -0.038098 0.000150 -0.021502 16 C 0.000000 0.000000 -0.000001 0.369105 0.002915 0.002299 17 C 0.000000 -0.000000 -0.000000 -0.021023 -0.041489 0.000097 18 C -0.000000 -0.000000 0.000000 0.005045 0.365199 0.000050 19 C -0.000000 0.000000 -0.000001 0.000689 -0.022898 0.000185 20 C 0.000000 0.000000 -0.000013 0.003272 0.003270 -0.007309 21 C -0.000000 0.000000 0.000004 -0.000666 0.000127 0.386624 22 C 0.000000 0.000000 0.000000 0.000881 -0.000007 -0.018302 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000015 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000436 25 C 0.001063 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005025 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037898 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241338 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038023 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004588 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.677897 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.493725 -0.000090 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000090 0.463738 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.504421 -0.000086 -0.000114 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.515770 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000114 -0.000003 0.474758 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004662 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004818 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 -0.000000 0.000000 0.000072 42 H 0.000000 0.000004 0.001206 -0.000010 0.000000 0.001378 43 H -0.000000 -0.000001 -0.000007 -0.000008 -0.000000 0.000576 37 38 39 40 41 42 1 S -0.027657 0.000016 -0.000000 -0.000000 0.000097 -0.000008 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.007442 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002760 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000244 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003559 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035530 9 N 0.004139 0.000020 0.000001 -0.000003 0.014974 -0.000004 10 N 0.000000 -0.000000 0.000554 0.000536 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000239 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001833 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385751 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027243 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001439 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000206 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000131 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000216 21 C -0.000066 0.000000 0.000000 -0.000000 -0.000033 0.000950 22 C 0.002037 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361326 0.004758 0.000005 0.000001 0.000607 -0.000000 24 C -0.004141 -0.010647 -0.000164 -0.000162 -0.010875 0.000000 25 C -0.006028 -0.034464 0.002507 0.002698 -0.039055 0.000000 26 C 0.002650 0.372678 -0.025739 0.000541 0.004329 -0.000000 27 C 0.000122 -0.029966 0.378952 0.003734 0.000496 -0.000000 28 C -0.000001 0.003308 -0.039685 -0.040585 0.003407 0.000000 29 C 0.000003 0.000553 0.003668 0.379543 -0.032756 -0.000000 30 C -0.000201 0.004444 0.000586 -0.025985 0.377874 -0.000000 31 C 0.000000 -0.000195 -0.004662 -0.004818 -0.000174 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 0.001206 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 0.001378 37 H 0.466391 0.001674 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001674 0.539031 -0.003991 0.000015 -0.000128 0.000000 39 H -0.000000 -0.003991 0.517628 -0.000128 0.000014 0.000000 40 H 0.000000 0.000015 -0.000128 0.519077 -0.003917 -0.000000 41 H -0.000008 -0.000128 0.000014 -0.003917 0.520575 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.497041 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018370 43 1 S 0.000049 2 F -0.000000 3 F 0.000301 4 O 0.000045 5 H 0.000121 6 N -0.000144 7 N 0.000218 8 N -0.042363 9 N -0.000003 10 N 0.000000 11 C 0.000163 12 C 0.000980 13 C 0.388309 14 C -0.041400 15 C 0.005629 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003711 22 C -0.000059 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 0.000576 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018370 43 H 0.510075 Mulliken charges: 1 1 S 0.340050 2 F -0.297616 3 F -0.290751 4 O -0.590644 5 H 0.380761 6 N -0.518003 7 N -0.337813 8 N -0.285455 9 N -0.503643 10 N -0.512295 11 C 0.220621 12 C 0.286537 13 C -0.094309 14 C 0.295265 15 C -0.130534 16 C -0.136451 17 C 0.322531 18 C -0.173066 19 C -0.116876 20 C 0.335678 21 C -0.157939 22 C 0.088592 23 C -0.391566 24 C 0.250354 25 C 0.065458 26 C -0.154397 27 C -0.113218 28 C 0.043147 29 C -0.107828 30 C -0.146539 31 C 0.258366 32 H 0.176153 33 H 0.198660 34 H 0.173435 35 H 0.176692 36 H 0.205227 37 H 0.199763 38 H 0.152894 39 H 0.170456 40 H 0.169453 41 H 0.164787 42 H 0.184442 43 H 0.199622 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340050 2 F -0.297616 3 F -0.290751 4 O -0.209883 6 N -0.518003 7 N -0.337813 8 N -0.285455 9 N -0.503643 10 N -0.512295 11 C 0.396774 12 C 0.485197 13 C 0.289755 14 C 0.295265 15 C -0.130534 16 C 0.036984 17 C 0.322531 18 C 0.003626 19 C -0.116876 20 C 0.335678 21 C 0.047288 22 C 0.088592 23 C -0.191804 24 C 0.250354 25 C 0.065458 26 C -0.001503 27 C 0.057238 28 C 0.043147 29 C 0.061625 30 C 0.018247 31 C 0.258366 Electronic spatial extent (au): = 99985.5573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8420 Y= -4.3514 Z= -2.8892 Tot= 5.9464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.3772 YY= -237.4296 ZZ= -296.8885 XY= 23.6849 XZ= 28.8504 YZ= -67.6718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 71.8545 YY= -6.1978 ZZ= -65.6567 XY= 23.6849 XZ= 28.8504 YZ= -67.6718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -965.4234 YYY= -4677.1456 ZZZ= -6277.4164 XYY= -171.0409 XXY= -1185.1144 XXZ= -1080.2804 XZZ= -165.6000 YZZ= -2922.5065 YYZ= -2050.8421 XYZ= 277.3520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7467.1908 YYYY= -69713.7601 ZZZZ= -116664.2788 XXXY= -6855.3173 XXXZ= -3906.4065 YYYX= -6452.4015 YYYZ= -36785.8181 ZZZX= -2879.5314 ZZZY= -58180.9742 XXYY= -10517.6084 XXZZ= -12173.1948 YYZZ= -38797.3897 XXYZ= -8145.9289 YYXZ= 900.8443 ZZXY= -429.5193 N-N= 2.863366196036D+03 E-N=-9.832401335615D+03 KE= 1.742187431474D+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 -0.000329275 0.000804895 0.000877937 2 9 -0.002078875 -0.000808345 -0.000657154 3 9 -0.001611462 0.000463066 0.000366708 4 8 -0.000100225 -0.000246454 -0.003570611 5 1 -0.000954161 0.000579948 0.003291572 6 7 -0.000425778 -0.000569528 -0.001535431 7 7 0.000954574 0.001098634 -0.001040501 8 7 -0.000206210 0.000432029 -0.002418144 9 7 0.000205910 0.001034411 0.000299228 10 7 -0.000273115 0.000477606 0.001075889 11 6 -0.001562944 -0.003233797 -0.001243959 12 6 0.000546483 0.002279060 0.004768318 13 6 0.001046085 0.001160894 0.001522638 14 6 0.001677372 -0.001263454 0.001058379 15 6 -0.001423936 0.000868337 -0.001200403 16 6 0.000479984 0.000118960 0.000303638 17 6 0.002288586 0.001643759 0.000823192 18 6 -0.002049765 -0.001604318 0.000734400 19 6 0.000847995 0.003134786 -0.000578885 20 6 0.001574158 -0.003233605 -0.000001944 21 6 0.001244455 0.000151215 0.000010699 22 6 0.000383996 -0.000194812 -0.001952110 23 6 -0.000676572 -0.000951859 0.000898117 24 6 -0.000194909 -0.000643147 -0.000396243 25 6 -0.000101579 0.000229038 0.000169303 26 6 -0.000364383 -0.001427670 0.000080824 27 6 -0.000642140 -0.000755279 0.001184574 28 6 0.000206536 -0.000251334 -0.000888232 29 6 0.000385370 0.001846584 0.000501787 30 6 0.000148746 0.000430837 -0.000037268 31 6 0.000502337 -0.000735147 -0.001852911 32 1 -0.000064496 -0.000077863 0.000233028 33 1 0.000266695 -0.000493654 0.000413821 34 1 0.000200389 0.000041011 0.000077979 35 1 0.000042681 -0.000018556 -0.000520987 36 1 0.000056415 -0.000391957 -0.000541001 37 1 0.000190876 -0.000078886 -0.000238551 38 1 -0.000044654 0.000438156 0.000344763 39 1 0.000112175 -0.000244155 -0.000538345 40 1 0.000127412 -0.000212446 -0.000465119 41 1 -0.000194606 0.000260064 0.000665426 42 1 0.000168823 -0.000783252 0.000143081 43 1 -0.000358969 0.000726229 -0.000167501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004768318 RMS 0.001158952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569835 RMS 0.000676864 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=-4.12132458D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02173269 RMS(Int)= 0.00020458 Iteration 2 RMS(Cart)= 0.00032561 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00000 0.00000 -0.00008 -0.00008 3.29657 R2 3.24108 -0.00038 0.00000 -0.00131 -0.00131 3.23977 R3 2.52860 0.00232 0.00000 0.00402 0.00402 2.53263 R4 2.55378 -0.00151 0.00000 -0.00275 -0.00275 2.55103 R5 1.85559 -0.00345 0.00000 -0.00676 -0.00676 1.84883 R6 2.60942 0.00003 0.00000 0.00006 0.00006 2.60948 R7 2.55736 0.00160 0.00000 0.00332 0.00332 2.56068 R8 2.49118 0.00357 0.00000 0.00597 0.00597 2.49715 R9 2.55366 0.00073 0.00000 0.00091 0.00092 2.55458 R10 2.49675 -0.00065 0.00000 -0.00108 -0.00108 2.49567 R11 2.53959 -0.00213 0.00000 -0.00397 -0.00398 2.53561 R12 2.74635 0.00085 0.00000 0.00225 0.00225 2.74860 R13 2.45501 0.00113 0.00000 0.00176 0.00176 2.45677 R14 2.60176 0.00147 0.00000 0.00308 0.00308 2.60484 R15 2.18717 0.00121 0.00000 0.00093 0.00093 2.18810 R16 2.04201 -0.00010 0.00000 -0.00027 -0.00027 2.04175 R17 2.04222 -0.00023 0.00000 -0.00064 -0.00064 2.04158 R18 2.86609 0.00020 0.00000 0.00064 0.00064 2.86673 R19 2.05622 -0.00062 0.00000 -0.00178 -0.00178 2.05444 R20 2.06829 -0.00078 0.00000 -0.00228 -0.00228 2.06601 R21 2.92950 0.00132 0.00000 0.00532 0.00531 2.93481 R22 2.78588 -0.00079 0.00000 -0.00289 -0.00290 2.78298 R23 2.81022 -0.00068 0.00000 -0.00238 -0.00239 2.80783 R24 2.79273 -0.00061 0.00000 -0.00183 -0.00183 2.79090 R25 2.97103 0.00019 0.00000 0.00101 0.00103 2.97206 R26 2.54339 0.00014 0.00000 0.00007 0.00007 2.54346 R27 2.04699 -0.00008 0.00000 -0.00021 -0.00021 2.04677 R28 2.75664 -0.00077 0.00000 -0.00206 -0.00206 2.75458 R29 2.53085 0.00180 0.00000 0.00338 0.00338 2.53424 R30 2.05701 -0.00021 0.00000 -0.00060 -0.00060 2.05641 R31 2.50603 0.00202 0.00000 0.00354 0.00354 2.50957 R32 2.79236 0.00008 0.00000 0.00024 0.00024 2.79259 R33 2.05257 -0.00046 0.00000 -0.00130 -0.00130 2.05127 R34 2.58483 0.00007 0.00000 0.00012 0.00012 2.58495 R35 2.04171 -0.00015 0.00000 -0.00041 -0.00041 2.04129 R36 2.78647 0.00027 0.00000 0.00078 0.00078 2.78724 R37 2.64605 0.00087 0.00000 0.00192 0.00192 2.64798 R38 2.64557 0.00101 0.00000 0.00222 0.00222 2.64779 R39 2.61870 -0.00038 0.00000 -0.00078 -0.00078 2.61792 R40 2.05104 -0.00048 0.00000 -0.00135 -0.00135 2.04969 R41 2.64473 0.00071 0.00000 0.00156 0.00156 2.64628 R42 2.04958 -0.00028 0.00000 -0.00080 -0.00080 2.04878 R43 2.64322 0.00037 0.00000 0.00078 0.00078 2.64400 R44 2.71916 -0.00085 0.00000 -0.00213 -0.00213 2.71703 R45 2.62103 -0.00054 0.00000 -0.00114 -0.00114 2.61989 R46 2.04995 -0.00027 0.00000 -0.00077 -0.00077 2.04917 R47 2.04839 -0.00040 0.00000 -0.00113 -0.00113 2.04726 A1 1.55006 0.00126 0.00000 0.00445 0.00444 1.55449 A2 1.86897 0.00074 0.00000 0.00463 0.00463 1.87361 A3 1.79265 0.00087 0.00000 0.00584 0.00583 1.79848 A4 1.79222 0.00158 0.00000 0.00523 0.00523 1.79745 A5 1.90837 0.00069 0.00000 0.00181 0.00180 1.91017 A6 2.09352 0.00056 0.00000 0.00273 0.00273 2.09624 A7 2.28127 -0.00125 0.00000 -0.00451 -0.00451 2.27676 A8 1.95051 -0.00023 0.00000 -0.00013 -0.00014 1.95038 A9 2.00332 -0.00195 0.00000 -0.00794 -0.00794 1.99537 A10 2.15574 0.00122 0.00000 0.00547 0.00547 2.16122 A11 2.12413 0.00073 0.00000 0.00247 0.00247 2.12660 A12 1.92818 -0.00119 0.00000 -0.00490 -0.00491 1.92327 A13 2.21274 0.00105 0.00000 0.00528 0.00528 2.21802 A14 2.14217 0.00015 0.00000 -0.00031 -0.00031 2.14186 A15 1.92935 -0.00061 0.00000 -0.00217 -0.00217 1.92717 A16 1.88607 0.00014 0.00000 0.00112 0.00112 1.88719 A17 1.90034 0.00036 0.00000 0.00230 0.00229 1.90264 A18 1.95863 0.00041 0.00000 0.00298 0.00298 1.96161 A19 1.87485 0.00000 0.00000 -0.00092 -0.00092 1.87394 A20 1.91404 -0.00031 0.00000 -0.00334 -0.00334 1.91070 A21 1.97470 0.00075 0.00000 0.00441 0.00440 1.97910 A22 2.01672 -0.00144 0.00000 -0.00957 -0.00956 2.00716 A23 1.99852 -0.00043 0.00000 0.00149 0.00149 2.00002 A24 2.12099 0.00085 0.00000 0.00554 0.00554 2.12653 A25 2.10537 -0.00019 0.00000 -0.00454 -0.00453 2.10084 A26 2.03939 -0.00015 0.00000 -0.00160 -0.00160 2.03779 A27 2.14309 0.00065 0.00000 0.00629 0.00629 2.14938 A28 1.94214 -0.00033 0.00000 -0.00136 -0.00136 1.94078 A29 2.07893 -0.00005 0.00000 -0.00378 -0.00378 2.07515 A30 2.10483 0.00045 0.00000 0.00265 0.00265 2.10748 A31 2.10247 0.00056 0.00000 0.00102 0.00102 2.10349 A32 2.08414 -0.00049 0.00000 -0.00179 -0.00179 2.08234 A33 2.09646 -0.00008 0.00000 0.00079 0.00079 2.09726 A34 2.11409 -0.00025 0.00000 -0.00038 -0.00039 2.11370 A35 2.07521 -0.00014 0.00000 0.00013 0.00012 2.07533 A36 2.07644 0.00040 0.00000 0.00098 0.00099 2.07743 A37 2.00046 -0.00013 0.00000 0.00009 0.00007 2.00053 A38 2.07023 0.00009 0.00000 0.00138 0.00135 2.07158 A39 2.18678 0.00010 0.00000 0.00170 0.00166 2.18844 A40 2.18365 -0.00119 0.00000 -0.00405 -0.00403 2.17962 A41 2.06444 0.00069 0.00000 0.00306 0.00306 2.06750 A42 2.14292 -0.00138 0.00000 -0.00525 -0.00526 2.13766 A43 2.06275 0.00072 0.00000 0.00297 0.00296 2.06571 A44 2.18204 -0.00066 0.00000 -0.00048 -0.00047 2.18158 A45 2.03695 0.00010 0.00000 -0.00345 -0.00346 2.03349 A46 2.14188 -0.00140 0.00000 -0.00632 -0.00632 2.13556 A47 1.93932 0.00063 0.00000 0.00239 0.00241 1.94173 A48 1.94132 0.00058 0.00000 0.00387 0.00387 1.94519 A49 1.99478 -0.00085 0.00000 -0.00317 -0.00318 1.99160 A50 2.19252 0.00004 0.00000 0.00004 0.00005 2.19257 A51 2.09583 0.00081 0.00000 0.00315 0.00315 2.09899 A52 1.93490 -0.00074 0.00000 -0.00355 -0.00356 1.93134 A53 2.10286 0.00010 0.00000 0.00012 0.00013 2.10299 A54 2.24541 0.00063 0.00000 0.00342 0.00342 2.24884 A55 1.99440 0.00056 0.00000 0.00255 0.00254 1.99694 A56 2.07696 0.00045 0.00000 0.00166 0.00167 2.07863 A57 2.21180 -0.00101 0.00000 -0.00419 -0.00419 2.20761 A58 2.11996 -0.00090 0.00000 -0.00367 -0.00367 2.11629 A59 2.08601 0.00041 0.00000 0.00154 0.00154 2.08755 A60 2.07721 0.00049 0.00000 0.00213 0.00213 2.07935 A61 2.10798 -0.00037 0.00000 -0.00141 -0.00141 2.10657 A62 2.09771 0.00048 0.00000 0.00257 0.00257 2.10028 A63 2.07745 -0.00011 0.00000 -0.00114 -0.00114 2.07630 A64 2.08988 -0.00058 0.00000 -0.00245 -0.00245 2.08744 A65 2.10499 -0.00025 0.00000 -0.00215 -0.00215 2.10284 A66 2.08830 0.00083 0.00000 0.00461 0.00460 2.09290 A67 2.09401 0.00130 0.00000 0.00531 0.00531 2.09932 A68 2.09308 -0.00052 0.00000 -0.00213 -0.00213 2.09094 A69 2.09610 -0.00078 0.00000 -0.00318 -0.00318 2.09292 A70 2.09197 -0.00087 0.00000 -0.00386 -0.00386 2.08810 A71 2.08737 0.00090 0.00000 0.00481 0.00481 2.09217 A72 2.10385 -0.00003 0.00000 -0.00094 -0.00094 2.10291 A73 2.10531 0.00003 0.00000 0.00027 0.00027 2.10558 A74 2.07364 0.00062 0.00000 0.00383 0.00383 2.07747 A75 2.10424 -0.00065 0.00000 -0.00410 -0.00410 2.10014 A76 3.14051 0.00005 0.00000 0.00312 0.00312 3.14362 A77 3.14166 0.00000 0.00000 0.00006 0.00006 3.14172 D1 0.01254 -0.00014 0.00000 -0.00783 -0.00783 0.00471 D2 -3.14067 -0.00009 0.00000 -0.00499 -0.00500 3.13752 D3 -0.01421 0.00014 0.00000 0.00771 0.00771 -0.00649 D4 3.12416 0.00009 0.00000 0.00495 0.00496 3.12912 D5 -0.86719 -0.00024 0.00000 -0.00513 -0.00512 -0.87231 D6 1.69092 0.00033 0.00000 -0.00248 -0.00248 1.68845 D7 2.91162 -0.00034 0.00000 -0.00520 -0.00522 2.90640 D8 -0.00814 0.00004 0.00000 0.00082 0.00082 -0.00732 D9 3.13378 0.00005 0.00000 0.00213 0.00214 3.13591 D10 0.00832 -0.00012 0.00000 -0.00486 -0.00486 0.00346 D11 -3.11897 -0.00026 0.00000 -0.01027 -0.01029 -3.12926 D12 0.00099 -0.00013 0.00000 -0.00628 -0.00631 -0.00532 D13 3.13513 -0.00009 0.00000 -0.00339 -0.00341 3.13172 D14 0.00454 0.00006 0.00000 0.00340 0.00339 0.00793 D15 -3.13737 0.00005 0.00000 0.00211 0.00211 -3.13526 D16 -0.00620 0.00017 0.00000 0.00737 0.00735 0.00115 D17 3.12177 0.00032 0.00000 0.01257 0.01256 3.13433 D18 -3.13928 0.00011 0.00000 0.00402 0.00401 -3.13527 D19 -0.01130 0.00025 0.00000 0.00922 0.00921 -0.00209 D20 -0.87352 0.00019 0.00000 0.00991 0.00992 -0.86360 D21 -3.02313 -0.00003 0.00000 0.00685 0.00685 -3.01628 D22 1.18213 0.00006 0.00000 0.00891 0.00891 1.19104 D23 2.25880 0.00026 0.00000 0.01355 0.01355 2.27235 D24 0.10919 0.00004 0.00000 0.01049 0.01048 0.11968 D25 -1.96874 0.00013 0.00000 0.01255 0.01255 -1.95619 D26 -0.00713 0.00011 0.00000 0.00564 0.00563 -0.00151 D27 -3.13781 0.00007 0.00000 0.00299 0.00298 -3.13483 D28 -0.00430 0.00000 0.00000 0.00056 0.00056 -0.00374 D29 -3.13788 -0.00004 0.00000 -0.00265 -0.00265 -3.14053 D30 1.18673 0.00005 0.00000 0.01965 0.01966 1.20639 D31 -1.33230 0.00031 0.00000 0.02249 0.02247 -1.30983 D32 -2.63530 0.00009 0.00000 0.02245 0.02246 -2.61284 D33 -2.98955 0.00008 0.00000 0.02159 0.02159 -2.96796 D34 0.77460 0.00034 0.00000 0.02443 0.02441 0.79901 D35 -0.52839 0.00012 0.00000 0.02439 0.02440 -0.50400 D36 -0.88449 -0.00005 0.00000 0.01865 0.01866 -0.86583 D37 2.87966 0.00021 0.00000 0.02149 0.02147 2.90114 D38 1.57667 -0.00000 0.00000 0.02145 0.02146 1.59813 D39 -0.05037 0.00021 0.00000 0.01009 0.01009 -0.04028 D40 -2.56515 0.00004 0.00000 0.00481 0.00481 -2.56034 D41 2.45482 0.00070 0.00000 0.01194 0.01193 2.46675 D42 -0.05996 0.00053 0.00000 0.00666 0.00665 -0.05331 D43 0.07361 0.00032 0.00000 0.00536 0.00536 0.07897 D44 2.65577 0.00055 0.00000 0.00634 0.00634 2.66211 D45 -2.37896 -0.00015 0.00000 0.00151 0.00151 -2.37744 D46 0.20320 0.00008 0.00000 0.00249 0.00250 0.20570 D47 -2.89420 -0.00047 0.00000 -0.00626 -0.00625 -2.90045 D48 0.26344 -0.00051 0.00000 -0.00765 -0.00765 0.25580 D49 -0.31023 0.00002 0.00000 0.00114 0.00114 -0.30909 D50 2.84741 -0.00002 0.00000 -0.00025 -0.00026 2.84715 D51 2.26173 0.00027 0.00000 -0.00189 -0.00189 2.25984 D52 -0.86381 0.00024 0.00000 -0.00329 -0.00328 -0.86710 D53 0.11407 0.00016 0.00000 0.00122 0.00122 0.11529 D54 3.08753 0.00018 0.00000 0.00564 0.00565 3.09318 D55 -2.43118 -0.00003 0.00000 -0.00354 -0.00355 -2.43473 D56 0.54228 -0.00001 0.00000 0.00088 0.00088 0.54316 D57 1.28966 -0.00010 0.00000 0.00197 0.00197 1.29163 D58 -2.02006 -0.00008 0.00000 0.00639 0.00640 -2.01367 D59 -0.18528 -0.00029 0.00000 -0.00335 -0.00335 -0.18863 D60 -2.54486 -0.00042 0.00000 -0.00543 -0.00543 -2.55029 D61 2.33284 -0.00029 0.00000 -0.00827 -0.00827 2.32457 D62 -0.02674 -0.00041 0.00000 -0.01035 -0.01035 -0.03709 D63 3.14098 -0.00022 0.00000 -0.00604 -0.00604 3.13494 D64 -0.20241 -0.00016 0.00000 -0.00183 -0.00183 -0.20424 D65 -0.01677 -0.00019 0.00000 -0.00466 -0.00466 -0.02143 D66 2.92302 -0.00013 0.00000 -0.00045 -0.00045 2.92257 D67 -2.81885 0.00006 0.00000 0.00492 0.00492 -2.81392 D68 0.55155 -0.00020 0.00000 -0.00917 -0.00917 0.54238 D69 0.52000 0.00001 0.00000 0.00087 0.00087 0.52087 D70 -2.39279 -0.00025 0.00000 -0.01322 -0.01323 -2.40601 D71 -0.28939 0.00009 0.00000 0.00115 0.00113 -0.28826 D72 2.60576 0.00037 0.00000 0.01625 0.01625 2.62202 D73 2.71296 0.00015 0.00000 0.00349 0.00348 2.71644 D74 -0.25244 -0.00010 0.00000 -0.00205 -0.00204 -0.25448 D75 -0.15496 0.00011 0.00000 -0.00158 -0.00158 -0.15654 D76 2.97440 0.00015 0.00000 0.00137 0.00137 2.97577 D77 1.16137 -0.00016 0.00000 -0.00210 -0.00211 1.15927 D78 -1.99245 -0.00012 0.00000 0.00085 0.00085 -1.99160 D79 -2.76300 -0.00001 0.00000 -0.00059 -0.00059 -2.76360 D80 0.36636 0.00003 0.00000 0.00236 0.00236 0.36872 D81 0.01368 -0.00012 0.00000 -0.00646 -0.00646 0.00722 D82 -3.13666 -0.00006 0.00000 -0.00293 -0.00293 -3.13959 D83 -3.12435 -0.00006 0.00000 -0.00341 -0.00341 -3.12776 D84 0.00850 -0.00001 0.00000 0.00012 0.00012 0.00862 D85 -3.01496 0.00003 0.00000 0.00159 0.00158 -3.01337 D86 0.12742 0.00002 0.00000 0.00144 0.00143 0.12886 D87 0.13575 -0.00003 0.00000 -0.00210 -0.00209 0.13366 D88 -3.00505 -0.00003 0.00000 -0.00225 -0.00224 -3.00730 D89 -3.13436 0.00001 0.00000 0.00053 0.00053 -3.13383 D90 0.01771 -0.00002 0.00000 -0.00081 -0.00081 0.01690 D91 0.00645 0.00001 0.00000 0.00067 0.00068 0.00713 D92 -3.12466 -0.00001 0.00000 -0.00066 -0.00066 -3.12533 D93 3.13556 -0.00000 0.00000 -0.00011 -0.00011 3.13545 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00499 D95 -0.00527 -0.00000 0.00000 -0.00026 -0.00026 -0.00552 D96 3.13731 -0.00000 0.00000 -0.00008 -0.00008 3.13723 D97 -0.00340 -0.00001 0.00000 -0.00033 -0.00033 -0.00373 D98 -3.13982 -0.00002 0.00000 -0.00105 -0.00105 -3.14086 D99 3.12784 0.00002 0.00000 0.00101 0.00101 3.12885 D100 -0.00858 0.00001 0.00000 0.00030 0.00030 -0.00828 D101 -0.00091 -0.00001 0.00000 -0.00043 -0.00043 -0.00134 D102 -3.14020 0.00000 0.00000 0.00006 0.00006 -3.14014 D103 3.13556 0.00001 0.00000 0.00026 0.00026 3.13582 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00298 D105 0.00208 0.00002 0.00000 0.00084 0.00085 0.00292 D106 -3.14061 0.00001 0.00000 0.00046 0.00046 -3.14015 D107 3.14136 0.00001 0.00000 0.00036 0.00036 -3.14147 D108 -0.00133 -0.00000 0.00000 -0.00003 -0.00003 -0.00136 D109 0.00106 -0.00001 0.00000 -0.00050 -0.00050 0.00056 D110 -3.14154 -0.00001 0.00000 -0.00067 -0.00067 3.14098 D111 -3.13943 -0.00000 0.00000 -0.00012 -0.00012 -3.13955 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00088 Item Value Threshold Converged? Maximum Force 0.003570 0.000002 NO RMS Force 0.000677 0.000001 NO Maximum Displacement 0.128989 0.000006 NO RMS Displacement 0.021809 0.000004 NO Predicted change in Energy=-2.078351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.558905 5.345434 7.256878 2 9 0 -1.139855 7.946827 3.820635 3 9 0 3.853477 9.617710 3.793619 4 8 0 3.090122 5.637726 4.899479 5 1 0 3.276482 5.376868 3.975137 6 7 0 5.323891 7.416177 0.976148 7 7 0 4.429988 6.007920 2.483594 8 7 0 4.979391 7.074872 3.105844 9 7 0 2.029864 7.557696 8.469448 10 7 0 -0.307168 9.371126 15.489101 11 6 0 4.656066 6.259955 1.207082 12 6 0 5.507670 7.902264 2.191109 13 6 0 4.926086 7.181267 4.555463 14 6 0 3.512477 6.943551 5.051966 15 6 0 2.399240 8.015580 4.899071 16 6 0 1.039181 7.523725 4.558425 17 6 0 0.088450 8.378764 4.138209 18 6 0 0.320530 9.812280 4.264484 19 6 0 1.608402 10.178546 4.189133 20 6 0 2.641410 9.355440 4.326966 21 6 0 3.033158 7.603496 6.278153 22 6 0 2.249097 6.945199 7.343854 23 6 0 0.942941 5.555426 8.842976 24 6 0 1.290524 6.782693 9.337086 25 6 0 0.946440 7.322757 10.665769 26 6 0 0.330996 6.523470 11.638326 27 6 0 0.004535 7.045183 12.879463 28 6 0 0.297179 8.384391 13.165592 29 6 0 0.916985 9.191797 12.205622 30 6 0 1.237649 8.660002 10.966092 31 6 0 -0.038124 8.929825 14.452959 32 1 0 4.329551 5.587762 0.426758 33 1 0 5.997236 8.828465 2.455015 34 1 0 0.814601 6.469491 4.664586 35 1 0 -0.495831 10.445620 4.605983 36 1 0 3.657363 8.396929 6.677041 37 1 0 0.362486 4.775237 9.313316 38 1 0 0.110510 5.481708 11.431963 39 1 0 -0.470974 6.423444 13.629633 40 1 0 1.141776 10.227580 12.434736 41 1 0 1.717198 9.275252 10.214313 42 1 0 5.304659 8.160758 4.836893 43 1 0 5.560434 6.405789 4.993077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.085107 0.000000 3 F 5.959158 5.265544 0.000000 4 O 2.826197 4.938478 4.200704 0.000000 5 H 3.704172 5.112006 4.283762 0.978359 0.000000 6 N 7.609906 7.081858 3.866135 4.852334 4.164685 7 N 5.609478 6.047329 3.883183 2.787254 1.988341 8 N 5.649935 6.222251 2.864740 2.975207 2.557106 9 N 2.566365 5.640036 5.425183 4.189882 5.148680 10 N 9.351894 11.784528 12.415961 11.731153 12.703071 11 C 6.857754 6.577911 4.313796 4.058713 3.216399 12 C 6.913186 6.844482 2.871784 4.278778 3.812949 13 C 4.691038 6.158060 2.768961 2.423145 2.512733 14 C 3.351427 4.915988 2.975036 1.380875 1.915659 15 C 3.659931 3.700399 2.429743 2.476188 2.930189 16 C 3.506668 2.339134 3.590259 2.807075 3.155113 17 C 4.592322 1.340208 3.978587 4.135560 4.381954 18 C 5.517310 2.410320 3.569494 5.049828 5.338001 19 C 5.724726 3.559393 2.347623 4.828990 5.087672 20 C 5.082947 4.066759 1.349945 3.788207 4.044272 21 C 2.868828 4.855030 3.301952 2.401716 3.212626 22 C 1.744470 4.990123 4.724460 2.896856 3.855313 23 C 1.714414 5.939760 7.104181 4.490916 5.401218 24 C 2.542637 6.139477 6.733207 4.923602 5.888198 25 C 3.988164 7.183171 7.806672 6.378464 7.347118 26 C 4.700278 8.081191 9.139017 7.335488 8.289454 27 C 6.076073 9.175235 10.197294 8.670751 9.632026 28 C 6.763144 9.464922 10.099615 9.147313 10.118593 29 C 6.300526 8.722874 8.919988 8.410331 9.373462 30 C 4.984760 7.564304 7.694422 7.026350 7.988070 31 C 8.196459 10.734357 11.368346 10.577940 11.549670 32 H 7.374669 6.855509 5.272843 4.641543 3.707347 33 H 7.408656 7.319855 2.647729 4.960598 4.650462 34 H 2.921895 2.591269 4.461461 2.434133 2.780292 35 H 6.104185 2.697314 4.501317 6.005085 6.349847 36 H 3.748515 5.601335 3.137338 3.330869 4.070151 37 H 2.446524 6.518094 8.130413 5.259833 6.111423 38 H 4.421284 8.097687 9.458363 7.181628 8.101767 39 H 6.774549 9.949097 11.209433 9.461202 10.409037 40 H 7.128784 9.198392 9.077124 9.035647 9.982545 41 H 4.920869 7.127874 6.775418 6.585133 7.520378 42 H 5.273809 6.527658 2.305875 3.357646 3.550517 43 H 4.718197 6.974475 3.829992 2.588653 2.703945 6 7 8 9 10 6 N 0.000000 7 N 2.248254 0.000000 8 N 2.184210 1.351824 0.000000 9 N 8.186586 6.632711 6.140120 0.000000 10 N 15.689374 14.244122 13.658900 7.617465 0.000000 11 C 1.355054 1.320650 2.091394 7.830903 15.436617 12 C 1.321433 2.198974 1.341788 7.185500 14.587888 13 C 3.609006 2.432180 1.454495 4.883552 12.317746 14 C 4.485185 2.883360 2.440588 3.775514 11.376142 15 C 4.929725 3.740209 3.279904 3.618521 11.014123 16 C 5.585965 4.254428 4.223354 4.034689 11.167150 17 C 6.191530 5.216091 5.165967 4.816936 11.401054 18 C 6.448882 5.876425 5.526376 5.068204 11.250807 19 C 5.635496 5.316422 4.708490 5.036624 11.489587 20 C 4.710034 4.219350 3.486873 4.556976 11.545026 21 C 5.778737 4.346915 3.759097 2.410492 9.956097 22 C 7.086879 5.408965 5.043020 1.300069 8.874946 23 C 9.194678 7.266773 7.177488 2.308681 7.764877 24 C 9.304549 7.578051 7.247171 1.378423 6.862937 25 C 10.632947 8.989543 8.571966 2.460250 5.388124 26 C 11.807115 10.043737 9.732157 3.741332 4.831653 27 C 13.043085 11.346128 10.966936 4.879841 3.509613 28 C 13.220735 11.697556 11.173025 5.073400 2.595684 29 C 12.193224 10.816473 10.187760 4.227029 3.508838 30 C 10.864780 9.443375 8.848546 2.841815 4.832160 31 C 14.583099 13.106001 12.544853 6.477786 1.157895 32 H 2.152590 2.101712 3.132298 8.593839 16.207628 33 H 2.152905 3.226850 2.129477 7.316304 14.488871 34 H 5.902074 4.247445 4.487944 4.139810 11.262681 35 H 7.498159 6.961422 6.602303 5.444777 10.937659 36 H 6.019914 4.887669 4.031010 2.562380 9.711796 37 H 10.054774 8.044202 8.070740 3.351766 7.727286 38 H 11.842533 9.950281 9.775911 4.095136 5.635814 39 H 13.952658 12.183032 11.869329 5.845359 3.489023 40 H 12.517720 11.297925 10.568590 4.862149 3.487420 41 H 10.089999 8.820357 8.124894 2.468261 5.650720 42 H 3.931936 3.307232 2.069173 4.927822 12.100708 43 H 4.148802 2.780956 2.084930 5.086941 12.385011 11 12 13 14 15 11 C 0.000000 12 C 2.095404 0.000000 13 C 3.483301 2.539340 0.000000 14 C 4.069181 3.617240 1.517008 0.000000 15 C 4.669718 4.124104 2.683112 1.553035 0.000000 16 C 5.090233 5.070983 3.901963 2.587930 1.485840 17 C 5.826146 5.778079 5.001082 3.823447 2.459789 18 C 6.384637 5.903682 5.312065 4.363285 2.819906 19 C 5.791049 4.937394 4.486079 3.851646 2.409951 20 C 4.834722 3.858633 3.162116 2.664881 1.476880 21 C 5.491329 4.787108 2.594053 1.472688 1.572747 22 C 6.627445 6.171309 3.872611 2.617037 2.673055 23 C 8.520008 8.401889 6.073843 4.785517 4.871094 24 C 8.814596 8.372738 6.019974 4.829618 4.737641 25 C 10.215559 9.641603 7.293383 6.184103 5.987106 26 C 11.295421 10.860430 8.468441 7.326557 7.205664 27 C 12.589591 12.052385 9.671047 8.578210 8.388262 28 C 12.904228 12.158164 9.849295 8.845626 8.537568 29 C 11.980998 11.091787 8.867922 7.935111 7.547599 30 C 10.615276 9.788134 7.542373 6.564902 6.210742 31 C 14.304436 13.496840 11.209873 10.243570 9.902190 32 H 1.080445 3.139717 4.465571 4.888591 5.442608 33 H 3.154888 1.080356 2.876196 4.058457 4.424902 34 H 5.172533 5.495072 4.174067 2.766466 2.226310 35 H 7.457504 6.952862 6.328959 5.341340 3.791099 36 H 5.956888 4.877696 2.754738 2.184987 2.211217 37 H 9.292484 9.326149 7.018019 5.725656 5.842410 38 H 11.216771 10.971865 8.565309 7.376634 7.371396 39 H 13.439980 12.991187 10.585042 9.471788 9.327151 40 H 12.415817 11.375413 9.256563 8.420830 7.953642 41 H 9.942795 8.979119 6.834056 5.942196 5.504885 42 H 4.148404 2.666122 1.087163 2.177100 2.909708 43 H 3.895242 3.176987 1.093285 2.118203 3.548720 16 17 18 19 20 16 C 0.000000 17 C 1.345943 0.000000 18 C 2.416680 1.457660 0.000000 19 C 2.740157 2.356281 1.341060 0.000000 20 C 2.444563 2.739914 2.366240 1.328009 0.000000 21 C 2.634345 3.721788 4.036327 3.608991 2.651397 22 C 3.091473 4.123064 4.628395 4.562597 3.881338 23 C 4.716020 5.553037 6.282578 6.593507 6.141600 24 C 4.842304 5.569627 5.987535 6.175296 5.791824 25 C 6.111353 6.667858 6.896806 7.109187 6.869145 26 C 7.185196 7.729987 8.074028 8.395345 8.173987 27 C 8.398760 8.842793 9.053979 9.376149 9.243138 28 C 8.681857 9.029798 9.014940 9.247438 9.195634 29 C 7.827963 8.150499 7.987642 8.106529 8.066823 30 C 6.510661 6.929627 6.861515 6.954897 6.821449 31 C 10.051841 10.330235 10.232907 10.469789 10.483167 32 H 5.625403 6.288998 6.974736 6.529581 5.679510 33 H 5.541569 6.160286 6.038796 4.908335 3.878591 34 H 1.083105 2.109429 3.402708 3.822730 3.432188 35 H 3.300907 2.198201 1.088203 2.161686 3.332960 36 H 3.479353 4.379856 4.354091 3.682674 2.733818 37 H 5.533633 6.312070 7.131918 7.550186 7.143909 38 H 7.230339 7.848074 8.376796 8.761424 8.478929 39 H 9.261642 9.706872 9.990831 10.370517 10.238318 40 H 8.328123 8.565044 8.221918 8.258941 8.291289 41 H 5.959583 6.354176 6.135108 6.093486 5.959988 42 H 4.321766 5.267307 5.281734 4.260679 2.963138 43 H 4.677653 5.879289 6.292188 5.522553 4.202957 21 22 23 24 25 21 C 0.000000 22 C 1.477777 0.000000 23 C 3.891262 2.425877 0.000000 24 C 3.614909 2.217712 1.367897 0.000000 25 C 4.866660 3.588117 2.538906 1.474945 0.000000 26 C 6.099147 4.722231 3.020855 2.506710 1.401249 27 C 7.284337 5.974196 4.403771 3.777711 2.421708 28 C 7.451993 6.306655 5.206252 4.267275 2.792441 29 C 6.491207 5.518923 4.952903 3.764547 2.421843 30 C 5.129993 4.133302 3.772647 2.486111 1.401150 31 C 8.832858 7.727192 6.619741 5.705054 4.230230 32 H 6.323183 7.349635 9.072095 9.489863 10.922133 33 H 4.990259 6.441737 8.778652 8.584941 9.756750 34 H 2.968428 3.076126 4.279127 4.707107 6.062973 35 H 4.829863 5.223362 6.628436 6.244312 6.968028 36 H 1.085486 2.129642 4.487037 3.909415 4.940941 37 H 4.933939 3.485228 1.080205 2.211718 2.942785 38 H 6.293300 4.840248 2.720520 2.733771 2.162243 39 H 8.228957 6.868918 5.066034 4.653804 3.406217 40 H 6.954614 6.157700 5.896550 4.635171 3.406670 41 H 4.474358 3.735185 4.039449 2.676646 2.147119 42 H 2.747269 4.135081 6.470011 6.185797 7.326126 43 H 3.077831 4.096592 6.071745 6.102836 7.369478 26 27 28 29 30 26 C 0.000000 27 C 1.385345 0.000000 28 C 2.407637 1.400354 0.000000 29 C 2.790193 2.427875 1.399145 0.000000 30 C 2.416338 2.790914 2.407955 1.386386 0.000000 31 C 3.721418 2.455522 1.437790 2.455889 3.722720 32 H 11.939986 13.262718 13.651339 12.781874 11.405090 33 H 11.034150 12.155725 12.141018 11.000695 9.752972 34 H 6.990697 8.274770 8.729357 8.018020 6.684780 35 H 8.094489 8.959007 8.839934 7.830876 6.829668 36 H 6.260105 7.323961 7.307003 6.221470 4.931550 37 H 2.909120 4.242426 5.279232 5.308380 4.311493 38 H 1.084651 2.133293 3.386131 3.874753 3.404267 39 H 2.149061 1.084170 2.156550 3.408521 3.875053 40 H 3.874541 3.408629 2.155189 1.084376 2.150211 41 H 3.394360 3.874203 3.394133 2.147700 1.083361 42 H 8.583562 9.696327 9.720705 8.637875 7.372713 43 H 8.456962 9.668087 9.920017 9.019105 7.710049 31 32 33 34 35 31 C 0.000000 32 H 15.065865 0.000000 33 H 13.430804 4.170990 0.000000 34 H 10.128802 5.575976 6.107918 0.000000 35 H 9.973468 8.021784 7.028639 4.186916 0.000000 36 H 8.625863 6.885441 4.846311 3.980740 5.073011 37 H 6.620953 9.765691 9.757836 4.968460 7.419496 38 H 4.586722 11.786692 11.244551 6.875235 8.461801 39 H 2.673419 14.073355 13.133695 9.056870 9.879513 40 H 2.673865 13.262027 11.186056 8.637448 8.001167 41 H 4.600717 10.780455 8.872713 6.283824 6.141712 42 H 11.027489 5.198119 2.568820 4.801114 6.238557 43 H 11.278474 4.799533 3.535805 4.757614 7.290296 36 37 38 39 40 36 H 0.000000 37 H 5.560829 0.000000 38 H 6.609687 2.247500 0.000000 39 H 8.323242 4.694873 2.460639 0.000000 40 H 6.544503 6.330766 4.959069 4.301185 0.000000 41 H 4.128921 4.785099 4.295940 4.958358 2.483610 42 H 2.481029 7.478315 8.812006 10.662480 8.906659 43 H 3.228320 6.952829 8.486157 10.534149 9.460915 41 42 43 41 H 0.000000 42 H 6.559620 0.000000 43 H 7.089823 1.780374 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249949 0.0635968 0.0617246 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0562073084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.024164 -0.017338 0.011627 Rot= 0.999999 0.000401 -0.000202 -0.001125 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3303 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2132 1817. Error on total polarization charges = 0.00896 SCF Done: E(RM062X) = -1754.22105276 A.U. after 11 cycles NFock= 11 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 0.000459399 -0.000436810 0.000115416 2 9 -0.000569465 -0.000325524 0.000028506 3 9 -0.000213887 -0.000647530 0.000645911 4 8 0.000706271 -0.000240294 -0.000685945 5 1 -0.000362206 0.000635125 0.000543430 6 7 0.000704308 0.000672711 -0.001389846 7 7 -0.000922034 -0.000119585 0.001685028 8 7 0.000214110 -0.001509372 -0.001525021 9 7 -0.000027577 0.000066714 0.000608513 10 7 -0.000054978 -0.000046951 0.000099415 11 6 0.000796939 0.001179307 0.001503345 12 6 -0.000833029 -0.000652566 0.000020433 13 6 -0.000953550 0.000435059 -0.000713908 14 6 0.000581914 -0.000941454 0.000271882 15 6 0.000041147 0.001658417 -0.000897491 16 6 -0.000112154 -0.000517372 -0.000064958 17 6 0.000914415 0.000853327 0.000315113 18 6 -0.000615973 -0.001154485 -0.000264921 19 6 0.000249659 0.002015481 0.000091067 20 6 0.000505701 -0.001615127 0.000103615 21 6 -0.000122054 -0.000554281 0.000632003 22 6 -0.000717482 -0.000262208 -0.000151520 23 6 -0.000236250 0.000353632 -0.000259179 24 6 0.000479375 0.000214675 -0.000139933 25 6 0.000078263 0.000348866 0.000064589 26 6 0.000080221 -0.000069676 -0.000290227 27 6 -0.000056121 0.000290080 0.000352610 28 6 0.000011932 -0.000356714 -0.000261632 29 6 -0.000136258 0.000235542 0.000455032 30 6 -0.000041462 -0.000626782 -0.000340103 31 6 0.000056090 0.000216174 0.000033744 32 1 0.000060646 0.000124552 0.000102775 33 1 -0.000007133 -0.000032047 -0.000142566 34 1 -0.000020258 0.000114387 -0.000125688 35 1 0.000044857 0.000033019 -0.000094182 36 1 0.000016177 0.000010414 -0.000153364 37 1 0.000023039 -0.000007067 -0.000197983 38 1 0.000013041 0.000051946 0.000030795 39 1 0.000028054 0.000030666 -0.000036080 40 1 -0.000010860 -0.000081341 -0.000026225 41 1 0.000020235 0.000038202 -0.000021681 42 1 -0.000128034 0.000529781 -0.000041757 43 1 0.000054974 0.000089111 0.000120990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015481 RMS 0.000568317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619824 RMS 0.000385445 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-04 DEPred=-2.08D-04 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 5.0454D-01 2.7723D-01 Trust test= 6.07D-01 RLast= 9.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00643 0.00955 0.01062 0.01103 0.01210 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01733 0.01741 0.01787 0.01885 0.01932 Eigenvalues --- 0.02020 0.02091 0.02098 0.02100 0.02147 Eigenvalues --- 0.02152 0.02179 0.02181 0.02182 0.02206 Eigenvalues --- 0.02211 0.02213 0.02311 0.02379 0.02427 Eigenvalues --- 0.02495 0.02520 0.02550 0.02563 0.02629 Eigenvalues --- 0.02752 0.02874 0.04520 0.04579 0.05029 Eigenvalues --- 0.05683 0.09166 0.09205 0.11258 0.12638 Eigenvalues --- 0.14724 0.15678 0.15751 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.17944 0.19835 0.20478 0.21276 Eigenvalues --- 0.22002 0.22368 0.22761 0.22928 0.23205 Eigenvalues --- 0.23491 0.23823 0.23849 0.24279 0.24535 Eigenvalues --- 0.24609 0.24924 0.24981 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29636 0.30394 0.30420 Eigenvalues --- 0.31321 0.32628 0.33336 0.34055 0.34492 Eigenvalues --- 0.34837 0.34972 0.35151 0.35224 0.35318 Eigenvalues --- 0.35377 0.35420 0.35438 0.35520 0.35630 Eigenvalues --- 0.35889 0.35928 0.35946 0.36048 0.37987 Eigenvalues --- 0.39814 0.41839 0.42476 0.45319 0.45716 Eigenvalues --- 0.46340 0.46692 0.47862 0.48254 0.48948 Eigenvalues --- 0.49398 0.49633 0.52086 0.52296 0.54372 Eigenvalues --- 0.55155 0.55250 0.57185 0.58766 0.60024 Eigenvalues --- 0.62233 0.64478 1.29393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.03319723D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45072 0.54928 Iteration 1 RMS(Cart)= 0.02528255 RMS(Int)= 0.00017890 Iteration 2 RMS(Cart)= 0.00041250 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00008 0.00004 -0.00021 -0.00017 3.29640 R2 3.23977 -0.00006 0.00072 -0.00136 -0.00065 3.23913 R3 2.53263 0.00062 -0.00221 0.00456 0.00235 2.53498 R4 2.55103 -0.00057 0.00151 -0.00334 -0.00183 2.54919 R5 1.84883 -0.00075 0.00371 -0.00743 -0.00371 1.84512 R6 2.60948 -0.00046 -0.00003 -0.00062 -0.00065 2.60882 R7 2.56068 0.00013 -0.00182 0.00336 0.00153 2.56221 R8 2.49715 -0.00049 -0.00328 0.00508 0.00181 2.49895 R9 2.55458 -0.00162 -0.00050 -0.00133 -0.00183 2.55274 R10 2.49567 0.00025 0.00059 -0.00072 -0.00013 2.49554 R11 2.53561 0.00004 0.00218 -0.00373 -0.00155 2.53407 R12 2.74860 -0.00023 -0.00123 0.00168 0.00044 2.74904 R13 2.45677 0.00028 -0.00097 0.00198 0.00101 2.45778 R14 2.60484 -0.00057 -0.00169 0.00206 0.00037 2.60521 R15 2.18810 0.00008 -0.00051 0.00093 0.00041 2.18852 R16 2.04175 -0.00017 0.00015 -0.00059 -0.00044 2.04130 R17 2.04158 -0.00007 0.00035 -0.00074 -0.00039 2.04119 R18 2.86673 -0.00071 -0.00035 -0.00106 -0.00142 2.86531 R19 2.05444 0.00042 0.00098 -0.00081 0.00017 2.05461 R20 2.06601 0.00002 0.00125 -0.00211 -0.00086 2.06515 R21 2.93481 -0.00036 -0.00292 0.00432 0.00139 2.93620 R22 2.78298 0.00033 0.00159 -0.00242 -0.00082 2.78215 R23 2.80783 -0.00017 0.00131 -0.00278 -0.00147 2.80636 R24 2.79090 -0.00135 0.00100 -0.00472 -0.00371 2.78719 R25 2.97206 0.00040 -0.00056 0.00228 0.00172 2.97378 R26 2.54346 -0.00009 -0.00004 -0.00002 -0.00006 2.54340 R27 2.04677 -0.00012 0.00012 -0.00044 -0.00033 2.04645 R28 2.75458 -0.00023 0.00113 -0.00219 -0.00106 2.75352 R29 2.53424 0.00082 -0.00186 0.00432 0.00245 2.53669 R30 2.05641 -0.00005 0.00033 -0.00066 -0.00033 2.05608 R31 2.50957 0.00096 -0.00195 0.00446 0.00252 2.51209 R32 2.79259 0.00005 -0.00013 0.00033 0.00020 2.79279 R33 2.05127 -0.00004 0.00071 -0.00130 -0.00059 2.05068 R34 2.58495 0.00016 -0.00007 0.00031 0.00025 2.58520 R35 2.04129 -0.00009 0.00023 -0.00058 -0.00035 2.04094 R36 2.78724 0.00008 -0.00043 0.00088 0.00046 2.78770 R37 2.64798 -0.00002 -0.00106 0.00177 0.00072 2.64869 R38 2.64779 -0.00039 -0.00122 0.00146 0.00024 2.64803 R39 2.61792 0.00033 0.00043 -0.00024 0.00019 2.61811 R40 2.04969 -0.00006 0.00074 -0.00139 -0.00065 2.04904 R41 2.64628 -0.00023 -0.00086 0.00111 0.00025 2.64653 R42 2.04878 -0.00006 0.00044 -0.00087 -0.00043 2.04836 R43 2.64400 -0.00014 -0.00043 0.00052 0.00009 2.64409 R44 2.71703 0.00018 0.00117 -0.00167 -0.00050 2.71653 R45 2.61989 0.00038 0.00063 -0.00051 0.00012 2.62001 R46 2.04917 -0.00008 0.00042 -0.00090 -0.00047 2.04870 R47 2.04726 0.00005 0.00062 -0.00097 -0.00035 2.04691 A1 1.55449 -0.00036 -0.00244 0.00317 0.00073 1.55522 A2 1.87361 -0.00063 -0.00255 0.00154 -0.00101 1.87260 A3 1.79848 -0.00152 -0.00320 0.00118 -0.00201 1.79647 A4 1.79745 -0.00128 -0.00287 0.00090 -0.00198 1.79548 A5 1.91017 0.00083 -0.00099 0.00375 0.00276 1.91293 A6 2.09624 -0.00104 -0.00150 -0.00029 -0.00179 2.09446 A7 2.27676 0.00022 0.00248 -0.00347 -0.00099 2.27577 A8 1.95038 -0.00015 0.00007 -0.00060 -0.00053 1.94984 A9 1.99537 0.00151 0.00436 -0.00254 0.00182 1.99719 A10 2.16122 -0.00078 -0.00301 0.00257 -0.00044 2.16078 A11 2.12660 -0.00073 -0.00136 -0.00002 -0.00137 2.12522 A12 1.92327 0.00046 0.00270 -0.00327 -0.00058 1.92269 A13 2.21802 -0.00036 -0.00290 0.00371 0.00080 2.21883 A14 2.14186 -0.00010 0.00017 -0.00035 -0.00019 2.14167 A15 1.92717 -0.00055 0.00119 -0.00407 -0.00288 1.92429 A16 1.88719 0.00044 -0.00062 0.00425 0.00363 1.89082 A17 1.90264 -0.00007 -0.00126 -0.00008 -0.00135 1.90129 A18 1.96161 0.00008 -0.00164 0.00383 0.00220 1.96381 A19 1.87394 0.00010 0.00050 -0.00185 -0.00136 1.87258 A20 1.91070 -0.00001 0.00183 -0.00224 -0.00041 1.91029 A21 1.97910 -0.00000 -0.00242 0.00399 0.00153 1.98063 A22 2.00716 0.00079 0.00525 -0.00643 -0.00119 2.00597 A23 2.00002 0.00007 -0.00082 0.00179 0.00095 2.00097 A24 2.12653 -0.00108 -0.00305 -0.00312 -0.00617 2.12036 A25 2.10084 0.00015 0.00249 0.00148 0.00397 2.10481 A26 2.03779 0.00029 0.00088 -0.00022 0.00067 2.03846 A27 2.14938 -0.00071 -0.00345 0.00190 -0.00155 2.14782 A28 1.94078 0.00039 0.00075 -0.00000 0.00075 1.94153 A29 2.07515 0.00003 0.00208 -0.00084 0.00124 2.07638 A30 2.10748 -0.00033 -0.00146 0.00042 -0.00103 2.10645 A31 2.10349 -0.00043 -0.00056 -0.00055 -0.00111 2.10238 A32 2.08234 0.00029 0.00098 -0.00057 0.00041 2.08276 A33 2.09726 0.00014 -0.00043 0.00115 0.00072 2.09798 A34 2.11370 -0.00037 0.00021 -0.00166 -0.00144 2.11226 A35 2.07533 -0.00002 -0.00007 -0.00013 -0.00020 2.07513 A36 2.07743 0.00040 -0.00054 0.00241 0.00186 2.07929 A37 2.00053 0.00033 -0.00004 0.00179 0.00176 2.00229 A38 2.07158 -0.00011 -0.00074 0.00039 -0.00033 2.07124 A39 2.18844 -0.00022 -0.00091 0.00023 -0.00067 2.18777 A40 2.17962 -0.00128 0.00221 -0.00698 -0.00477 2.17484 A41 2.06750 -0.00124 -0.00168 -0.00036 -0.00206 2.06544 A42 2.13766 0.00053 0.00289 -0.00304 -0.00016 2.13750 A43 2.06571 0.00073 -0.00163 0.00509 0.00345 2.06917 A44 2.18158 0.00055 0.00026 0.00059 0.00085 2.18242 A45 2.03349 -0.00048 0.00190 -0.00336 -0.00145 2.03203 A46 2.13556 0.00083 0.00347 -0.00491 -0.00144 2.13412 A47 1.94173 -0.00075 -0.00132 0.00018 -0.00114 1.94059 A48 1.94519 -0.00001 -0.00213 0.00372 0.00159 1.94678 A49 1.99160 0.00029 0.00174 -0.00210 -0.00037 1.99123 A50 2.19257 0.00009 -0.00002 0.00027 0.00025 2.19281 A51 2.09899 -0.00039 -0.00173 0.00181 0.00008 2.09906 A52 1.93134 0.00029 0.00196 -0.00254 -0.00059 1.93075 A53 2.10299 -0.00031 -0.00007 -0.00104 -0.00111 2.10188 A54 2.24884 0.00003 -0.00188 0.00360 0.00171 2.25055 A55 1.99694 -0.00008 -0.00140 0.00205 0.00065 1.99759 A56 2.07863 -0.00011 -0.00092 0.00130 0.00039 2.07901 A57 2.20761 0.00019 0.00230 -0.00335 -0.00105 2.20656 A58 2.11629 0.00015 0.00202 -0.00302 -0.00100 2.11529 A59 2.08755 -0.00008 -0.00085 0.00123 0.00039 2.08793 A60 2.07935 -0.00007 -0.00117 0.00179 0.00061 2.07996 A61 2.10657 0.00003 0.00078 -0.00124 -0.00046 2.10610 A62 2.10028 0.00001 -0.00141 0.00246 0.00105 2.10132 A63 2.07630 -0.00003 0.00063 -0.00121 -0.00058 2.07572 A64 2.08744 -0.00000 0.00134 -0.00230 -0.00096 2.08648 A65 2.10284 0.00001 0.00118 -0.00201 -0.00083 2.10201 A66 2.09290 -0.00000 -0.00253 0.00432 0.00179 2.09469 A67 2.09932 -0.00001 -0.00292 0.00497 0.00205 2.10137 A68 2.09094 0.00007 0.00117 -0.00180 -0.00063 2.09031 A69 2.09292 -0.00006 0.00175 -0.00317 -0.00142 2.09150 A70 2.08810 -0.00002 0.00212 -0.00373 -0.00161 2.08650 A71 2.09217 0.00002 -0.00264 0.00462 0.00198 2.09416 A72 2.10291 0.00000 0.00052 -0.00090 -0.00038 2.10253 A73 2.10558 0.00009 -0.00015 0.00051 0.00036 2.10594 A74 2.07747 -0.00003 -0.00210 0.00355 0.00145 2.07891 A75 2.10014 -0.00006 0.00225 -0.00406 -0.00181 2.09833 A76 3.14362 -0.00019 -0.00171 -0.00566 -0.00737 3.13625 A77 3.14172 -0.00001 -0.00003 -0.00021 -0.00024 3.14148 D1 0.00471 0.00028 0.00430 0.00391 0.00822 0.01292 D2 3.13752 0.00016 0.00275 0.00093 0.00368 3.14120 D3 -0.00649 -0.00027 -0.00424 -0.00359 -0.00783 -0.01432 D4 3.12912 -0.00011 -0.00273 -0.00014 -0.00288 3.12624 D5 -0.87231 0.00017 0.00281 -0.00572 -0.00290 -0.87521 D6 1.68845 -0.00066 0.00136 -0.01515 -0.01380 1.67465 D7 2.90640 -0.00018 0.00287 -0.01610 -0.01323 2.89317 D8 -0.00732 -0.00000 -0.00045 0.00112 0.00067 -0.00665 D9 3.13591 -0.00007 -0.00117 -0.00054 -0.00171 3.13420 D10 0.00346 0.00015 0.00267 0.00004 0.00271 0.00617 D11 -3.12926 -0.00004 0.00565 -0.01059 -0.00494 -3.13420 D12 -0.00532 0.00023 0.00346 0.00167 0.00515 -0.00016 D13 3.13172 0.00014 0.00187 0.00035 0.00222 3.13395 D14 0.00793 -0.00014 -0.00186 -0.00176 -0.00362 0.00431 D15 -3.13526 -0.00007 -0.00116 -0.00014 -0.00130 -3.13656 D16 0.00115 -0.00025 -0.00404 -0.00112 -0.00515 -0.00401 D17 3.13433 -0.00007 -0.00690 0.00899 0.00209 3.13642 D18 -3.13527 -0.00013 -0.00220 0.00038 -0.00182 -3.13709 D19 -0.00209 0.00004 -0.00506 0.01048 0.00543 0.00334 D20 -0.86360 0.00024 -0.00545 0.02025 0.01480 -0.84880 D21 -3.01628 0.00020 -0.00376 0.01528 0.01151 -3.00477 D22 1.19104 0.00000 -0.00490 0.01557 0.01067 1.20172 D23 2.27235 0.00013 -0.00744 0.01863 0.01119 2.28354 D24 0.11968 0.00009 -0.00576 0.01366 0.00790 0.12757 D25 -1.95619 -0.00011 -0.00689 0.01395 0.00706 -1.94913 D26 -0.00151 -0.00021 -0.00309 -0.00305 -0.00613 -0.00764 D27 -3.13483 -0.00010 -0.00164 -0.00024 -0.00187 -3.13670 D28 -0.00374 -0.00000 -0.00031 0.00017 -0.00014 -0.00388 D29 -3.14053 0.00008 0.00146 0.00120 0.00266 -3.13786 D30 1.20639 -0.00064 -0.01080 -0.02660 -0.03740 1.16899 D31 -1.30983 -0.00048 -0.01234 -0.01546 -0.02781 -1.33764 D32 -2.61284 -0.00030 -0.01234 -0.01535 -0.02767 -2.64051 D33 -2.96796 -0.00041 -0.01186 -0.02143 -0.03329 -3.00125 D34 0.79901 -0.00025 -0.01341 -0.01029 -0.02370 0.77531 D35 -0.50400 -0.00008 -0.01340 -0.01018 -0.02357 -0.52756 D36 -0.86583 -0.00030 -0.01025 -0.02312 -0.03337 -0.89920 D37 2.90114 -0.00014 -0.01179 -0.01198 -0.02378 2.87736 D38 1.59813 0.00003 -0.01179 -0.01186 -0.02364 1.57449 D39 -0.04028 -0.00009 -0.00554 0.00644 0.00089 -0.03939 D40 -2.56034 -0.00019 -0.00264 0.00346 0.00081 -2.55953 D41 2.46675 -0.00053 -0.00656 -0.00143 -0.00798 2.45877 D42 -0.05331 -0.00063 -0.00365 -0.00442 -0.00805 -0.06137 D43 0.07897 -0.00024 -0.00294 0.00264 -0.00030 0.07867 D44 2.66211 -0.00016 -0.00348 0.00567 0.00218 2.66429 D45 -2.37744 -0.00056 -0.00083 -0.00952 -0.01036 -2.38780 D46 0.20570 -0.00048 -0.00137 -0.00650 -0.00788 0.19782 D47 -2.90045 0.00027 0.00343 -0.00089 0.00254 -2.89791 D48 0.25580 0.00021 0.00420 -0.00381 0.00039 0.25619 D49 -0.30909 -0.00002 -0.00063 0.00243 0.00181 -0.30729 D50 2.84715 -0.00008 0.00014 -0.00049 -0.00035 2.84680 D51 2.25984 0.00002 0.00104 0.00193 0.00297 2.26281 D52 -0.86710 -0.00004 0.00180 -0.00099 0.00081 -0.86628 D53 0.11529 -0.00005 -0.00067 -0.00753 -0.00820 0.10709 D54 3.09318 0.00018 -0.00310 0.00327 0.00016 3.09334 D55 -2.43473 -0.00015 0.00195 -0.01025 -0.00830 -2.44303 D56 0.54316 0.00009 -0.00049 0.00054 0.00006 0.54322 D57 1.29163 -0.00032 -0.00108 -0.00927 -0.01035 1.28128 D58 -2.01367 -0.00009 -0.00351 0.00153 -0.00199 -2.01565 D59 -0.18863 0.00012 0.00184 -0.00364 -0.00180 -0.19043 D60 -2.55029 0.00011 0.00298 -0.00427 -0.00129 -2.55158 D61 2.32457 0.00041 0.00454 -0.00438 0.00016 2.32473 D62 -0.03709 0.00040 0.00569 -0.00501 0.00068 -0.03641 D63 3.13494 0.00004 0.00332 -0.00414 -0.00083 3.13412 D64 -0.20424 0.00010 0.00101 -0.00054 0.00046 -0.20378 D65 -0.02143 0.00010 0.00256 -0.00121 0.00134 -0.02009 D66 2.92257 0.00016 0.00025 0.00238 0.00263 2.92520 D67 -2.81392 -0.00013 -0.00270 0.00018 -0.00253 -2.81646 D68 0.54238 -0.00005 0.00504 -0.01109 -0.00605 0.53632 D69 0.52087 -0.00014 -0.00048 -0.00316 -0.00364 0.51723 D70 -2.40601 -0.00006 0.00727 -0.01443 -0.00716 -2.41318 D71 -0.28826 0.00015 -0.00062 0.00604 0.00542 -0.28284 D72 2.62202 0.00008 -0.00893 0.01822 0.00929 2.63130 D73 2.71644 0.00006 -0.00191 0.00710 0.00520 2.72164 D74 -0.25448 -0.00001 0.00112 -0.00446 -0.00335 -0.25783 D75 -0.15654 0.00001 0.00087 0.00733 0.00820 -0.14834 D76 2.97577 -0.00011 -0.00075 0.00417 0.00341 2.97918 D77 1.15927 0.00034 0.00116 0.00708 0.00823 1.16750 D78 -1.99160 0.00022 -0.00047 0.00391 0.00344 -1.98816 D79 -2.76360 0.00007 0.00033 0.00633 0.00665 -2.75694 D80 0.36872 -0.00005 -0.00130 0.00316 0.00186 0.37058 D81 0.00722 0.00021 0.00355 0.00276 0.00630 0.01353 D82 -3.13959 0.00012 0.00161 0.00165 0.00326 -3.13633 D83 -3.12776 0.00004 0.00187 -0.00104 0.00083 -3.12693 D84 0.00862 -0.00005 -0.00007 -0.00214 -0.00221 0.00640 D85 -3.01337 -0.00005 -0.00087 -0.00088 -0.00174 -3.01512 D86 0.12886 -0.00004 -0.00079 -0.00072 -0.00151 0.12735 D87 0.13366 0.00004 0.00115 0.00028 0.00143 0.13509 D88 -3.00730 0.00005 0.00123 0.00043 0.00166 -3.00564 D89 -3.13383 0.00001 -0.00029 0.00074 0.00045 -3.13338 D90 0.01690 0.00001 0.00045 -0.00042 0.00002 0.01692 D91 0.00713 -0.00000 -0.00037 0.00059 0.00022 0.00735 D92 -3.12533 0.00000 0.00036 -0.00058 -0.00021 -3.12554 D93 3.13545 -0.00001 0.00006 -0.00050 -0.00044 3.13501 D94 -0.00499 -0.00001 -0.00003 -0.00014 -0.00018 -0.00517 D95 -0.00552 -0.00000 0.00014 -0.00035 -0.00021 -0.00573 D96 3.13723 0.00000 0.00004 0.00001 0.00005 3.13727 D97 -0.00373 0.00000 0.00018 -0.00024 -0.00006 -0.00379 D98 -3.14086 0.00000 0.00057 -0.00090 -0.00033 -3.14119 D99 3.12885 -0.00000 -0.00055 0.00093 0.00037 3.12922 D100 -0.00828 -0.00000 -0.00016 0.00027 0.00011 -0.00818 D101 -0.00134 0.00000 0.00024 -0.00035 -0.00011 -0.00146 D102 -3.14014 -0.00000 -0.00003 -0.00004 -0.00007 -3.14021 D103 3.13582 0.00000 -0.00014 0.00029 0.00015 3.13596 D104 -0.00298 -0.00000 -0.00041 0.00060 0.00019 -0.00279 D105 0.00292 -0.00001 -0.00046 0.00059 0.00012 0.00304 D106 -3.14015 -0.00000 -0.00025 0.00041 0.00015 -3.14000 D107 -3.14147 -0.00000 -0.00020 0.00028 0.00008 -3.14139 D108 -0.00136 0.00000 0.00002 0.00010 0.00012 -0.00125 D109 0.00056 0.00001 0.00027 -0.00023 0.00004 0.00060 D110 3.14098 0.00000 0.00037 -0.00059 -0.00022 3.14076 D111 -3.13955 0.00000 0.00006 -0.00006 0.00001 -3.13954 D112 0.00088 -0.00000 0.00016 -0.00041 -0.00025 0.00062 Item Value Threshold Converged? Maximum Force 0.001620 0.000002 NO RMS Force 0.000385 0.000001 NO Maximum Displacement 0.152361 0.000006 NO RMS Displacement 0.025190 0.000004 NO Predicted change in Energy=-1.027103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.580975 5.348591 7.258282 2 9 0 -1.132852 7.960413 3.825038 3 9 0 3.859569 9.639569 3.816398 4 8 0 3.102018 5.656920 4.893659 5 1 0 3.277105 5.406714 3.966251 6 7 0 5.306615 7.353934 0.958400 7 7 0 4.423096 5.983236 2.508878 8 7 0 4.974205 7.066939 3.097669 9 7 0 2.038428 7.562444 8.473206 10 7 0 -0.334068 9.345816 15.489840 11 6 0 4.644222 6.201396 1.225348 12 6 0 5.492692 7.873436 2.160152 13 6 0 4.928731 7.210719 4.544561 14 6 0 3.521926 6.962380 5.052762 15 6 0 2.404979 8.032340 4.905036 16 6 0 1.046503 7.539210 4.563305 17 6 0 0.095422 8.394665 4.144829 18 6 0 0.324323 9.827960 4.272933 19 6 0 1.612399 10.199259 4.202768 20 6 0 2.644843 9.373039 4.339023 21 6 0 3.042941 7.615916 6.281985 22 6 0 2.260375 6.952831 7.345962 23 6 0 0.953846 5.556767 8.839868 24 6 0 1.298973 6.783456 9.337480 25 6 0 0.948486 7.319937 10.666211 26 6 0 0.330733 6.515915 11.633937 27 6 0 -0.002479 7.033708 12.875031 28 6 0 0.286091 8.373198 13.164606 29 6 0 0.908149 9.185748 12.210378 30 6 0 1.235292 8.657243 10.971066 31 6 0 -0.056041 8.914882 14.451464 32 1 0 4.315927 5.507136 0.465689 33 1 0 5.982716 8.806045 2.398572 34 1 0 0.823856 6.484319 4.665161 35 1 0 -0.495494 10.459605 4.608687 36 1 0 3.666187 8.409397 6.681427 37 1 0 0.373661 4.773919 9.305675 38 1 0 0.113284 5.474485 11.424515 39 1 0 -0.479794 6.408386 13.620735 40 1 0 1.129782 10.221348 12.442194 41 1 0 1.716368 9.276603 10.223917 42 1 0 5.295445 8.201478 4.801526 43 1 0 5.575566 6.454697 4.996574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.096434 0.000000 3 F 5.954079 5.267248 0.000000 4 O 2.828441 4.937829 4.194743 0.000000 5 H 3.703741 5.097945 4.275369 0.976393 0.000000 6 N 7.588827 7.074755 3.935253 4.819374 4.117978 7 N 5.571110 6.042356 3.923766 2.745708 1.941548 8 N 5.637148 6.214781 2.894375 2.952765 2.528029 9 N 2.566408 5.640998 5.414506 4.192303 5.147245 10 N 9.348997 11.773912 12.407342 11.734295 12.702370 11 C 6.819608 6.574733 4.376101 4.016386 3.164345 12 C 6.904151 6.832074 2.920525 4.254448 3.775650 13 C 4.694600 6.150003 2.751843 2.423436 2.513313 14 C 3.352003 4.916333 2.968155 1.380529 1.913253 15 C 3.663231 3.699705 2.425727 2.475603 2.921614 16 C 3.513884 2.339238 3.589251 2.806652 3.143183 17 C 4.602068 1.341453 3.978248 4.134685 4.368392 18 C 5.527769 2.410746 3.569578 5.049601 5.325448 19 C 5.732899 3.562515 2.347831 4.830025 5.078944 20 C 5.084296 4.065793 1.348975 3.784993 4.033664 21 C 2.869018 4.857212 3.292594 2.401792 3.209054 22 C 1.744379 4.992605 4.715274 2.898540 3.853137 23 C 1.714072 5.939725 7.095615 4.494133 5.401128 24 C 2.541934 6.138893 6.722826 4.926216 5.887149 25 C 3.987509 7.179403 7.795835 6.381667 7.346588 26 C 4.698096 8.075119 9.128188 7.338204 8.288838 27 C 6.074110 9.167273 10.186499 8.673854 9.631674 28 C 6.760891 9.455756 10.087737 9.149654 10.117111 29 C 6.300772 8.716711 8.909307 8.414277 9.373296 30 C 4.985122 7.560382 7.683818 7.030041 7.987638 31 C 8.193908 10.723407 11.356136 10.580136 11.548021 32 H 7.324234 6.855143 5.339711 4.593792 3.652830 33 H 7.412563 7.306244 2.685655 4.943771 4.618809 34 H 2.930424 2.591017 4.459995 2.434506 2.769140 35 H 6.120012 2.695606 4.501862 6.007419 6.338528 36 H 3.748253 5.602796 3.123958 3.330244 4.066899 37 H 2.445337 6.516187 8.121470 5.262082 6.110635 38 H 4.418989 8.092264 9.448070 7.184559 8.101854 39 H 6.771318 9.939364 11.198020 9.463400 10.408011 40 H 7.128835 9.191665 9.066122 9.039032 9.981649 41 H 4.923678 7.127135 6.766193 6.590431 7.521324 42 H 5.288847 6.506508 2.258389 3.360713 3.547124 43 H 4.721816 6.974421 3.805374 2.601053 2.728141 6 7 8 9 10 6 N 0.000000 7 N 2.250200 0.000000 8 N 2.183880 1.350854 0.000000 9 N 8.197368 6.614662 6.144975 0.000000 10 N 15.714568 14.228244 13.672489 7.618550 0.000000 11 C 1.355865 1.320583 2.088933 7.821385 15.431996 12 C 1.322389 2.199659 1.340971 7.203007 14.621889 13 C 3.608858 2.430305 1.454730 4.889971 12.331051 14 C 4.483551 2.870919 2.437712 3.776279 11.379018 15 C 4.945266 3.743420 3.286259 3.617597 11.012070 16 C 5.583746 4.247718 4.218765 4.033830 11.160599 17 C 6.196207 5.217287 5.163519 4.816920 11.392912 18 C 6.475350 5.890138 5.534066 5.070801 11.246553 19 C 5.680583 5.342671 4.725930 5.036957 11.485430 20 C 4.752938 4.242920 3.504994 4.553841 11.541897 21 C 5.790804 4.336682 3.764443 2.411090 9.958983 22 C 7.088117 5.386544 5.042409 1.300603 8.875825 23 C 9.181173 7.231805 7.170548 2.309436 7.761298 24 C 9.305677 7.551841 7.247272 1.378617 6.861781 25 C 10.641242 8.966703 8.576320 2.460905 5.386699 26 C 11.807996 10.014883 9.733105 3.741879 4.828901 27 C 13.049717 11.320174 10.971112 4.880668 3.506140 28 C 13.237674 11.677811 11.181590 5.073188 2.595630 29 C 12.219208 10.804168 10.201159 4.228369 3.510498 30 C 10.887045 9.429795 8.859962 2.843047 4.832841 31 C 14.603336 13.087497 12.554957 6.477303 1.158114 32 H 2.152880 2.100661 3.129478 8.575058 16.188978 33 H 2.154028 3.226892 2.128454 7.348818 14.545597 34 H 5.881448 4.225537 4.474581 4.139897 11.256227 35 H 7.525573 6.974210 6.611427 5.454247 10.939199 36 H 6.046324 4.885624 4.044308 2.564645 9.719417 37 H 10.033320 8.003550 8.059919 3.352659 7.723148 38 H 11.833958 9.915739 9.772453 4.095848 5.631536 39 H 13.953900 12.152878 11.870751 5.845540 3.484721 40 H 12.551714 11.290628 10.585369 4.862949 3.492501 41 H 10.121084 8.814447 8.141225 2.471245 5.651462 42 H 3.935489 3.307238 2.072077 4.949522 12.134290 43 H 4.145818 2.781922 2.083823 5.081872 12.385111 11 12 13 14 15 11 C 0.000000 12 C 2.095108 0.000000 13 C 3.480927 2.538238 0.000000 14 C 4.060510 3.616785 1.516259 0.000000 15 C 4.680456 4.134441 2.678493 1.553772 0.000000 16 C 5.086776 5.065121 3.896146 2.588440 1.485064 17 C 5.833128 5.774179 4.992232 3.823181 2.458302 18 C 6.411027 5.915745 5.303235 4.363984 2.820096 19 C 5.834372 4.963709 4.477303 3.853073 2.411826 20 C 4.873582 3.886712 3.151827 2.662701 1.474917 21 C 5.489495 4.801782 2.595964 1.472252 1.573656 22 C 6.611301 6.179645 3.877432 2.617321 2.672895 23 C 8.486185 8.401588 6.081523 4.786747 4.870026 24 C 8.794099 8.383876 6.027419 4.830357 4.735982 25 C 10.199975 9.659669 7.302662 6.185568 5.984984 26 C 11.271372 10.873881 8.478419 7.327681 7.202788 27 C 12.569793 12.071068 9.682195 8.579884 8.385341 28 C 12.894027 12.184271 9.859546 8.846641 8.533837 29 C 11.980630 11.124174 8.878658 7.937674 7.545786 30 C 10.612776 9.816925 7.552078 6.567159 6.209299 31 C 14.296351 13.525879 11.220466 10.244497 9.897970 32 H 1.080210 3.139324 4.462613 4.877438 5.453088 33 H 3.154714 1.080152 2.874233 4.061934 4.436347 34 H 5.148548 5.477476 4.170395 2.767374 2.225726 35 H 7.483049 6.967207 6.323099 5.344853 3.793703 36 H 5.966625 4.905640 2.756273 2.183396 2.210969 37 H 9.250247 9.320407 7.025301 5.726098 5.840307 38 H 11.183953 10.978224 8.575360 7.377798 7.368724 39 H 13.414321 13.006227 10.595887 9.472636 9.323227 40 H 12.422921 11.413504 9.266526 8.423001 7.951519 41 H 9.950049 9.014090 6.844139 5.946134 5.505713 42 H 4.148913 2.668965 1.087251 2.178039 2.897260 43 H 3.892777 3.172535 1.092832 2.116208 3.542591 16 17 18 19 20 16 C 0.000000 17 C 1.345912 0.000000 18 C 2.417485 1.457100 0.000000 19 C 2.743371 2.358206 1.342359 0.000000 20 C 2.442933 2.737604 2.365616 1.329341 0.000000 21 C 2.635434 3.723138 4.039841 3.611544 2.649729 22 C 3.092007 4.124701 4.632296 4.564957 3.879034 23 C 4.714622 5.552832 6.284607 6.594627 6.138486 24 C 4.840213 5.568497 5.989039 6.175047 5.788081 25 C 6.107631 6.664172 6.895924 7.106854 6.864850 26 C 7.180063 7.724753 8.071807 8.392375 8.169090 27 C 8.392895 8.836188 9.050455 9.372123 9.238194 28 C 8.675030 9.021818 9.009975 9.241652 9.189903 29 C 7.823552 8.144902 7.984757 8.102160 8.062842 30 C 6.507307 6.925732 6.860425 6.951969 6.817858 31 C 10.044092 10.320867 10.226480 10.462747 10.476935 32 H 5.622180 6.299726 7.006962 6.579577 5.721926 33 H 5.536889 6.154581 6.047722 4.929080 3.902335 34 H 1.082932 2.109689 3.403427 3.825753 3.430315 35 H 3.302805 2.197345 1.088029 2.162352 3.333926 36 H 3.479427 4.380059 4.356745 3.683124 2.731045 37 H 5.530789 6.310432 7.132619 7.550393 7.139874 38 H 7.225662 7.843571 8.375107 8.759250 8.474179 39 H 9.254480 9.698917 9.986066 10.365621 10.232434 40 H 8.323323 8.558794 8.218294 8.253578 8.287124 41 H 5.959009 6.352999 6.136449 6.092318 5.958469 42 H 4.306839 5.244885 5.257082 4.232548 2.934647 43 H 4.677211 5.875451 6.283161 5.509860 4.187867 21 22 23 24 25 21 C 0.000000 22 C 1.477883 0.000000 23 C 3.891937 2.426472 0.000000 24 C 3.615310 2.217911 1.368027 0.000000 25 C 4.867831 3.588854 2.538568 1.475187 0.000000 26 C 6.099956 4.722409 3.019115 2.506547 1.401629 27 C 7.285726 5.974751 4.402097 3.777654 2.421806 28 C 7.452796 6.306494 5.203993 4.266158 2.791076 29 C 6.493655 5.520596 4.952972 3.765274 2.422257 30 C 5.132195 4.134875 3.772820 2.486711 1.401279 31 C 8.833538 7.726810 6.617161 5.703671 4.228601 32 H 6.316387 7.324853 9.024019 9.457255 10.893877 33 H 5.013939 6.462730 8.794181 8.612593 9.793152 34 H 2.969675 3.077301 4.278484 4.705931 6.060231 35 H 4.838080 5.233063 6.636361 6.252652 6.973965 36 H 1.085173 2.130610 4.489227 3.911778 4.944829 37 H 4.934035 3.485373 1.080020 2.212567 2.943415 38 H 6.293983 4.840465 2.719138 2.734040 2.162933 39 H 8.229522 6.868605 5.063326 4.653059 3.405895 40 H 6.956768 6.158980 5.896272 4.635404 3.406637 41 H 4.478449 3.738781 4.041560 2.678763 2.147978 42 H 2.758336 4.152701 6.492471 6.209465 7.353074 43 H 3.068371 4.093685 6.077621 6.102524 7.369077 26 27 28 29 30 26 C 0.000000 27 C 1.385444 0.000000 28 C 2.407165 1.400486 0.000000 29 C 2.791720 2.429461 1.399194 0.000000 30 C 2.417212 2.791600 2.406924 1.386447 0.000000 31 C 3.720631 2.454959 1.437525 2.454689 3.721168 32 H 11.900805 13.227653 13.627780 12.770390 11.391945 33 H 11.067139 12.195078 12.187960 11.052915 9.800398 34 H 6.986273 8.269621 8.723396 8.014682 6.682463 35 H 8.098733 8.961711 8.841251 7.834452 6.835494 36 H 6.264015 7.328872 7.311496 6.227263 4.936768 37 H 2.908126 4.241277 5.277673 5.309163 4.312324 38 H 1.084306 2.132739 3.385310 3.875934 3.405065 39 H 2.148461 1.083943 2.157573 3.410166 3.875517 40 H 3.875822 3.410339 2.156236 1.084125 2.149832 41 H 3.395517 3.874715 3.392563 2.146509 1.083176 42 H 8.612278 9.726930 9.750089 8.666501 7.399715 43 H 8.459705 9.670570 9.918465 9.015675 7.706084 31 32 33 34 35 31 C 0.000000 32 H 15.044226 0.000000 33 H 13.481492 4.170974 0.000000 34 H 10.121936 5.548423 6.094396 0.000000 35 H 9.972941 8.052400 7.041738 4.188888 0.000000 36 H 8.630410 6.890622 4.885333 3.981218 5.081259 37 H 6.619015 9.706926 9.768705 4.966136 7.425910 38 H 4.585567 11.737083 11.270189 6.871211 8.466259 39 H 2.674359 14.030909 13.170032 9.050281 9.880771 40 H 2.673986 13.259411 11.244038 8.633726 8.003881 41 H 4.598307 10.779128 8.925198 6.284362 6.150011 42 H 11.057516 5.197924 2.571386 4.791904 6.218625 43 H 11.276633 4.797236 3.527637 4.763345 7.283372 36 37 38 39 40 36 H 0.000000 37 H 5.562743 0.000000 38 H 6.613147 2.246791 0.000000 39 H 8.327497 4.692506 2.459126 0.000000 40 H 6.550035 6.331189 4.960005 4.303298 0.000000 41 H 4.135587 4.787504 4.297373 4.958646 2.481407 42 H 2.496345 7.500632 8.840547 10.693317 8.933781 43 H 3.210188 6.960832 8.492100 10.537822 9.454624 41 42 43 41 H 0.000000 42 H 6.585439 0.000000 43 H 7.083903 1.779819 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252860 0.0636506 0.0616785 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9815789517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.007401 0.010952 -0.006671 Rot= 1.000000 -0.000297 0.000188 0.000517 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2396 2012. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2874 1786. Error on total polarization charges = 0.00895 SCF Done: E(RM062X) = -1754.22106707 A.U. after 11 cycles NFock= 11 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 -0.000070045 -0.000159154 -0.000618230 2 9 0.000171896 0.000014831 0.000195348 3 9 0.000276928 -0.000073160 -0.000433567 4 8 -0.000134063 0.000821193 0.002891573 5 1 0.000514141 -0.000521605 -0.001584637 6 7 0.000031677 -0.000132623 -0.000250916 7 7 0.000411260 0.000258011 -0.000407004 8 7 -0.000501290 0.000012973 0.000738434 9 7 -0.000392960 -0.000209386 0.000163888 10 7 0.000186529 0.000025247 -0.000443305 11 6 0.000669180 0.001629853 0.000155696 12 6 -0.000417297 -0.001220036 -0.000877436 13 6 -0.000093570 -0.000604905 0.000374812 14 6 -0.000653453 -0.000915699 -0.000236517 15 6 -0.000506776 0.001258617 -0.000559495 16 6 0.000007581 -0.000360321 0.000034787 17 6 -0.000090390 0.000551482 -0.000041899 18 6 0.000148660 -0.001197735 -0.000353405 19 6 0.000101210 0.001390566 -0.000014235 20 6 -0.000387436 -0.000797095 0.000530036 21 6 0.000270173 -0.000560136 0.000263604 22 6 -0.000150706 -0.000431294 0.000564558 23 6 0.000573116 0.000349244 -0.000198998 24 6 0.000146971 0.000507433 -0.000090844 25 6 0.000050730 0.000199790 -0.000003562 26 6 0.000210673 0.000520300 -0.000220763 27 6 0.000179703 0.000474391 -0.000163236 28 6 0.000079413 0.000134459 0.000002132 29 6 -0.000233707 -0.000579444 0.000128554 30 6 -0.000075402 -0.000613696 -0.000252794 31 6 -0.000413405 -0.000087426 0.000950250 32 1 0.000036074 0.000064125 -0.000110328 33 1 -0.000046905 0.000186838 -0.000125884 34 1 -0.000096249 0.000017013 0.000012788 35 1 -0.000020944 0.000096244 0.000030238 36 1 0.000007523 0.000264248 0.000062236 37 1 -0.000011934 -0.000037225 -0.000014678 38 1 0.000029271 -0.000151462 -0.000110135 39 1 -0.000025994 0.000099673 0.000180325 40 1 -0.000049166 0.000027039 0.000143832 41 1 0.000088566 -0.000055265 -0.000265111 42 1 -0.000203090 0.000042963 -0.000157249 43 1 0.000383507 -0.000238866 0.000111135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891573 RMS 0.000515061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137044 RMS 0.000411294 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-05 DEPred=-1.03D-04 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.01D-01 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00771 0.01001 0.01055 0.01103 0.01207 Eigenvalues --- 0.01431 0.01556 0.01574 0.01577 0.01640 Eigenvalues --- 0.01715 0.01781 0.01789 0.01843 0.01947 Eigenvalues --- 0.02043 0.02091 0.02097 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02189 0.02206 Eigenvalues --- 0.02211 0.02213 0.02318 0.02380 0.02441 Eigenvalues --- 0.02492 0.02511 0.02547 0.02569 0.02683 Eigenvalues --- 0.02773 0.03004 0.04491 0.04971 0.05308 Eigenvalues --- 0.06162 0.09160 0.09234 0.10941 0.12423 Eigenvalues --- 0.12902 0.15691 0.15866 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16152 0.17932 0.18586 0.20490 0.20903 Eigenvalues --- 0.22020 0.22613 0.22738 0.23035 0.23170 Eigenvalues --- 0.23497 0.23806 0.24105 0.24462 0.24558 Eigenvalues --- 0.24630 0.24935 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28904 0.30133 0.30397 0.31120 Eigenvalues --- 0.31400 0.32698 0.33465 0.34173 0.34543 Eigenvalues --- 0.34880 0.34979 0.35043 0.35226 0.35299 Eigenvalues --- 0.35391 0.35435 0.35449 0.35494 0.35631 Eigenvalues --- 0.35823 0.35937 0.35954 0.35999 0.38199 Eigenvalues --- 0.39965 0.41886 0.42493 0.45652 0.46042 Eigenvalues --- 0.46618 0.47049 0.47860 0.48382 0.48698 Eigenvalues --- 0.49462 0.50336 0.52129 0.53252 0.54212 Eigenvalues --- 0.55205 0.55987 0.57149 0.58687 0.61338 Eigenvalues --- 0.63899 0.64505 1.29506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.59412855D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67225 0.62225 -0.29450 Iteration 1 RMS(Cart)= 0.01839559 RMS(Int)= 0.00008694 Iteration 2 RMS(Cart)= 0.00018345 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29640 -0.00021 0.00003 -0.00026 -0.00023 3.29617 R2 3.23913 0.00012 -0.00017 0.00024 0.00007 3.23920 R3 2.53498 -0.00021 0.00041 -0.00027 0.00015 2.53513 R4 2.54919 0.00040 -0.00021 0.00022 0.00001 2.54920 R5 1.84512 0.00173 -0.00077 0.00144 0.00067 1.84578 R6 2.60882 -0.00055 0.00023 -0.00071 -0.00048 2.60835 R7 2.56221 -0.00118 0.00048 -0.00105 -0.00058 2.56163 R8 2.49895 -0.00072 0.00116 -0.00149 -0.00032 2.49863 R9 2.55274 -0.00046 0.00087 -0.00148 -0.00061 2.55214 R10 2.49554 0.00054 -0.00028 0.00058 0.00031 2.49585 R11 2.53407 0.00059 -0.00066 0.00090 0.00023 2.53430 R12 2.74904 0.00080 0.00052 0.00012 0.00064 2.74968 R13 2.45778 -0.00021 0.00019 -0.00018 0.00001 2.45779 R14 2.60521 -0.00088 0.00079 -0.00143 -0.00064 2.60456 R15 2.18852 -0.00043 0.00014 -0.00021 -0.00007 2.18845 R16 2.04130 0.00003 0.00007 -0.00011 -0.00005 2.04125 R17 2.04119 0.00011 -0.00006 0.00011 0.00005 2.04124 R18 2.86531 0.00043 0.00065 -0.00052 0.00014 2.86545 R19 2.05461 -0.00007 -0.00058 0.00063 0.00005 2.05466 R20 2.06515 0.00044 -0.00039 0.00073 0.00034 2.06550 R21 2.93620 0.00027 0.00111 -0.00038 0.00073 2.93694 R22 2.78215 -0.00015 -0.00058 0.00034 -0.00024 2.78191 R23 2.80636 -0.00005 -0.00022 -0.00003 -0.00026 2.80611 R24 2.78719 -0.00015 0.00068 -0.00142 -0.00075 2.78644 R25 2.97378 0.00066 -0.00026 0.00101 0.00074 2.97452 R26 2.54340 -0.00003 0.00004 -0.00008 -0.00004 2.54337 R27 2.04645 0.00000 0.00004 -0.00009 -0.00005 2.04640 R28 2.75352 -0.00040 -0.00026 -0.00014 -0.00040 2.75312 R29 2.53669 0.00019 0.00019 0.00022 0.00042 2.53711 R30 2.05608 0.00008 -0.00007 0.00011 0.00004 2.05611 R31 2.51209 0.00037 0.00022 0.00028 0.00050 2.51259 R32 2.79279 -0.00026 0.00001 -0.00021 -0.00020 2.79259 R33 2.05068 0.00022 -0.00019 0.00033 0.00014 2.05082 R34 2.58520 0.00009 -0.00004 0.00013 0.00009 2.58529 R35 2.04094 0.00003 -0.00001 -0.00002 -0.00002 2.04092 R36 2.78770 -0.00005 0.00008 -0.00007 0.00000 2.78770 R37 2.64869 -0.00035 0.00033 -0.00053 -0.00020 2.64850 R38 2.64803 -0.00067 0.00057 -0.00109 -0.00052 2.64752 R39 2.61811 0.00033 -0.00029 0.00058 0.00028 2.61839 R40 2.04904 0.00016 -0.00018 0.00026 0.00008 2.04912 R41 2.64653 -0.00045 0.00038 -0.00071 -0.00033 2.64621 R42 2.04836 0.00008 -0.00010 0.00012 0.00002 2.04838 R43 2.64409 -0.00022 0.00020 -0.00036 -0.00016 2.64393 R44 2.71653 0.00049 -0.00046 0.00085 0.00038 2.71691 R45 2.62001 0.00049 -0.00038 0.00077 0.00039 2.62040 R46 2.04870 0.00005 -0.00007 0.00006 -0.00001 2.04869 R47 2.04691 0.00019 -0.00022 0.00037 0.00015 2.04706 A1 1.55522 -0.00068 0.00107 -0.00190 -0.00082 1.55440 A2 1.87260 0.00001 0.00170 -0.00207 -0.00038 1.87222 A3 1.79647 -0.00073 0.00238 -0.00422 -0.00184 1.79462 A4 1.79548 -0.00008 0.00219 -0.00281 -0.00062 1.79486 A5 1.91293 -0.00096 -0.00037 -0.00032 -0.00069 1.91224 A6 2.09446 0.00214 0.00139 0.00078 0.00217 2.09663 A7 2.27577 -0.00117 -0.00100 -0.00048 -0.00149 2.27428 A8 1.94984 -0.00007 0.00013 -0.00041 -0.00028 1.94957 A9 1.99719 0.00070 -0.00293 0.00452 0.00159 1.99878 A10 2.16078 -0.00048 0.00176 -0.00278 -0.00103 2.15975 A11 2.12522 -0.00022 0.00118 -0.00174 -0.00056 2.12466 A12 1.92269 0.00107 -0.00126 0.00282 0.00156 1.92425 A13 2.21883 -0.00068 0.00129 -0.00239 -0.00110 2.21773 A14 2.14167 -0.00039 -0.00003 -0.00043 -0.00046 2.14121 A15 1.92429 0.00209 0.00030 0.00232 0.00263 1.92692 A16 1.89082 -0.00130 -0.00086 -0.00279 -0.00365 1.88718 A17 1.90129 -0.00004 0.00112 0.00117 0.00228 1.90357 A18 1.96381 -0.00079 0.00016 -0.00270 -0.00254 1.96127 A19 1.87258 -0.00024 0.00017 0.00137 0.00154 1.87412 A20 1.91029 0.00031 -0.00085 0.00079 -0.00006 1.91024 A21 1.98063 0.00066 0.00080 0.00065 0.00146 1.98209 A22 2.00597 0.00029 -0.00243 0.00442 0.00201 2.00798 A23 2.00097 -0.00026 0.00013 -0.00133 -0.00119 1.99978 A24 2.12036 -0.00071 0.00365 -0.00554 -0.00189 2.11847 A25 2.10481 -0.00053 -0.00263 0.00124 -0.00140 2.10341 A26 2.03846 0.00012 -0.00069 0.00154 0.00084 2.03930 A27 2.14782 -0.00012 0.00236 -0.00434 -0.00198 2.14584 A28 1.94153 0.00002 -0.00065 0.00107 0.00041 1.94195 A29 2.07638 -0.00004 -0.00152 0.00139 -0.00013 2.07626 A30 2.10645 0.00014 0.00112 -0.00034 0.00078 2.10722 A31 2.10238 -0.00025 0.00066 -0.00136 -0.00070 2.10169 A32 2.08276 0.00021 -0.00066 0.00122 0.00055 2.08331 A33 2.09798 0.00003 -0.00000 0.00014 0.00014 2.09811 A34 2.11226 -0.00020 0.00036 -0.00089 -0.00053 2.11173 A35 2.07513 -0.00002 0.00010 -0.00021 -0.00011 2.07502 A36 2.07929 0.00021 -0.00032 0.00085 0.00053 2.07983 A37 2.00229 0.00047 -0.00056 0.00165 0.00109 2.00338 A38 2.07124 -0.00017 0.00050 -0.00087 -0.00038 2.07087 A39 2.18777 -0.00030 0.00071 -0.00143 -0.00074 2.18703 A40 2.17484 -0.00090 0.00038 -0.00217 -0.00178 2.17306 A41 2.06544 -0.00031 0.00158 -0.00265 -0.00107 2.06437 A42 2.13750 -0.00021 -0.00150 0.00124 -0.00026 2.13724 A43 2.06917 0.00050 -0.00026 0.00131 0.00105 2.07021 A44 2.18242 0.00007 -0.00041 0.00029 -0.00012 2.18230 A45 2.03203 -0.00012 -0.00054 0.00092 0.00037 2.03241 A46 2.13412 0.00034 -0.00139 0.00163 0.00024 2.13437 A47 1.94059 -0.00038 0.00108 -0.00207 -0.00098 1.93961 A48 1.94678 0.00005 0.00062 -0.00049 0.00013 1.94691 A49 1.99123 0.00057 -0.00081 0.00159 0.00078 1.99201 A50 2.19281 -0.00023 -0.00007 -0.00017 -0.00024 2.19258 A51 2.09906 -0.00034 0.00090 -0.00145 -0.00054 2.09852 A52 1.93075 0.00043 -0.00086 0.00152 0.00067 1.93142 A53 2.10188 -0.00025 0.00040 -0.00099 -0.00059 2.10129 A54 2.25055 -0.00018 0.00045 -0.00053 -0.00008 2.25047 A55 1.99759 -0.00024 0.00054 -0.00088 -0.00034 1.99725 A56 2.07901 -0.00016 0.00036 -0.00054 -0.00017 2.07884 A57 2.20656 0.00040 -0.00089 0.00140 0.00051 2.20707 A58 2.11529 0.00033 -0.00075 0.00116 0.00041 2.11570 A59 2.08793 -0.00012 0.00033 -0.00046 -0.00013 2.08780 A60 2.07996 -0.00021 0.00043 -0.00070 -0.00028 2.07968 A61 2.10610 0.00018 -0.00026 0.00046 0.00020 2.10630 A62 2.10132 -0.00019 0.00041 -0.00064 -0.00022 2.10110 A63 2.07572 0.00001 -0.00015 0.00017 0.00002 2.07575 A64 2.08648 0.00020 -0.00041 0.00059 0.00019 2.08666 A65 2.10201 0.00010 -0.00036 0.00056 0.00020 2.10221 A66 2.09469 -0.00030 0.00077 -0.00115 -0.00039 2.09431 A67 2.10137 -0.00049 0.00089 -0.00137 -0.00048 2.10089 A68 2.09031 0.00011 -0.00042 0.00054 0.00012 2.09043 A69 2.09150 0.00038 -0.00047 0.00083 0.00036 2.09186 A70 2.08650 0.00032 -0.00061 0.00093 0.00031 2.08681 A71 2.09416 -0.00031 0.00077 -0.00112 -0.00036 2.09380 A72 2.10253 -0.00001 -0.00015 0.00020 0.00004 2.10257 A73 2.10594 0.00001 -0.00004 0.00009 0.00005 2.10599 A74 2.07891 -0.00022 0.00065 -0.00097 -0.00032 2.07859 A75 2.09833 0.00021 -0.00061 0.00088 0.00027 2.09860 A76 3.13625 0.00047 0.00333 0.00431 0.00764 3.14389 A77 3.14148 0.00001 0.00010 0.00002 0.00012 3.14160 D1 0.01292 -0.00015 -0.00500 0.00438 -0.00062 0.01230 D2 3.14120 -0.00011 -0.00268 0.00199 -0.00069 3.14051 D3 -0.01432 0.00014 0.00484 -0.00420 0.00064 -0.01369 D4 3.12624 0.00004 0.00240 -0.00243 -0.00003 3.12622 D5 -0.87521 -0.00003 -0.00056 -0.00033 -0.00089 -0.87610 D6 1.67465 0.00007 0.00379 -0.00305 0.00076 1.67541 D7 2.89317 0.00035 0.00280 -0.00157 0.00122 2.89439 D8 -0.00665 -0.00006 0.00002 -0.00071 -0.00069 -0.00734 D9 3.13420 0.00001 0.00119 -0.00152 -0.00033 3.13387 D10 0.00617 0.00001 -0.00232 0.00318 0.00087 0.00703 D11 -3.13420 0.00011 -0.00141 0.00223 0.00081 -3.13339 D12 -0.00016 -0.00007 -0.00355 0.00388 0.00033 0.00017 D13 3.13395 -0.00007 -0.00173 0.00149 -0.00024 3.13371 D14 0.00431 0.00008 0.00219 -0.00195 0.00024 0.00455 D15 -3.13656 0.00002 0.00104 -0.00116 -0.00012 -3.13668 D16 -0.00401 0.00003 0.00385 -0.00465 -0.00080 -0.00480 D17 3.13642 -0.00005 0.00301 -0.00375 -0.00074 3.13568 D18 -3.13709 0.00002 0.00178 -0.00195 -0.00017 -3.13726 D19 0.00334 -0.00007 0.00093 -0.00104 -0.00012 0.00322 D20 -0.84880 -0.00051 -0.00193 -0.00030 -0.00224 -0.85104 D21 -3.00477 -0.00001 -0.00176 0.00341 0.00166 -3.00311 D22 1.20172 0.00038 -0.00087 0.00340 0.00253 1.20425 D23 2.28354 -0.00051 0.00032 -0.00325 -0.00293 2.28060 D24 0.12757 -0.00001 0.00050 0.00046 0.00096 0.12853 D25 -1.94913 0.00039 0.00138 0.00045 0.00183 -1.94730 D26 -0.00764 0.00011 0.00367 -0.00325 0.00041 -0.00722 D27 -3.13670 0.00007 0.00149 -0.00101 0.00048 -3.13622 D28 -0.00388 0.00001 0.00021 -0.00012 0.00010 -0.00378 D29 -3.13786 -0.00002 -0.00165 0.00179 0.00014 -3.13773 D30 1.16899 0.00127 0.01805 0.00519 0.02323 1.19222 D31 -1.33764 0.00074 0.01573 0.00415 0.01990 -1.31774 D32 -2.64051 0.00100 0.01568 0.00549 0.02117 -2.61934 D33 -3.00125 0.00054 0.01727 0.00143 0.01869 -2.98256 D34 0.77531 0.00001 0.01496 0.00039 0.01536 0.79066 D35 -0.52756 0.00028 0.01491 0.00173 0.01663 -0.51094 D36 -0.89920 0.00030 0.01643 0.00169 0.01811 -0.88109 D37 2.87736 -0.00024 0.01412 0.00065 0.01478 2.89213 D38 1.57449 0.00003 0.01407 0.00199 0.01605 1.59053 D39 -0.03939 -0.00016 0.00268 -0.00412 -0.00144 -0.04082 D40 -2.55953 -0.00022 0.00115 -0.00148 -0.00033 -2.55986 D41 2.45877 0.00050 0.00613 -0.00440 0.00173 2.46050 D42 -0.06137 0.00044 0.00460 -0.00176 0.00284 -0.05853 D43 0.07867 -0.00012 0.00168 -0.00413 -0.00246 0.07621 D44 2.66429 -0.00011 0.00115 -0.00276 -0.00161 2.66268 D45 -2.38780 -0.00018 0.00384 -0.00515 -0.00131 -2.38911 D46 0.19782 -0.00017 0.00332 -0.00378 -0.00046 0.19736 D47 -2.89791 0.00001 -0.00267 0.00446 0.00179 -2.89612 D48 0.25619 0.00003 -0.00238 0.00461 0.00224 0.25842 D49 -0.30729 0.00000 -0.00026 0.00021 -0.00005 -0.30734 D50 2.84680 0.00002 0.00004 0.00036 0.00040 2.84720 D51 2.26281 0.00024 -0.00153 0.00347 0.00194 2.26475 D52 -0.86628 0.00026 -0.00123 0.00362 0.00239 -0.86390 D53 0.10709 0.00029 0.00305 -0.00177 0.00128 0.10837 D54 3.09334 0.00014 0.00161 -0.00235 -0.00073 3.09261 D55 -2.44303 0.00020 0.00168 0.00046 0.00213 -2.44089 D56 0.54322 0.00005 0.00024 -0.00012 0.00013 0.54335 D57 1.28128 0.00002 0.00397 -0.00352 0.00044 1.28172 D58 -2.01565 -0.00012 0.00254 -0.00410 -0.00157 -2.01722 D59 -0.19043 0.00011 -0.00039 0.00153 0.00114 -0.18929 D60 -2.55158 0.00012 -0.00118 0.00307 0.00190 -2.54968 D61 2.32473 0.00033 -0.00249 0.00565 0.00316 2.32789 D62 -0.03641 0.00033 -0.00327 0.00719 0.00392 -0.03249 D63 3.13412 0.00014 -0.00151 0.00312 0.00161 3.13572 D64 -0.20378 0.00014 -0.00069 0.00161 0.00092 -0.20286 D65 -0.02009 0.00012 -0.00181 0.00297 0.00116 -0.01893 D66 2.92520 0.00012 -0.00099 0.00146 0.00047 2.92567 D67 -2.81646 -0.00003 0.00228 -0.00422 -0.00194 -2.81840 D68 0.53632 -0.00001 -0.00072 -0.00099 -0.00171 0.53461 D69 0.51723 -0.00001 0.00145 -0.00267 -0.00121 0.51601 D70 -2.41318 0.00001 -0.00155 0.00056 -0.00099 -2.41417 D71 -0.28284 0.00003 -0.00144 0.00265 0.00120 -0.28164 D72 2.63130 0.00004 0.00174 -0.00071 0.00103 2.63234 D73 2.72164 -0.00018 -0.00068 -0.00202 -0.00272 2.71893 D74 -0.25783 -0.00002 0.00050 -0.00106 -0.00055 -0.25839 D75 -0.14834 -0.00008 -0.00316 0.00523 0.00208 -0.14626 D76 2.97918 -0.00003 -0.00071 0.00273 0.00201 2.98119 D77 1.16750 0.00013 -0.00332 0.00570 0.00239 1.16989 D78 -1.98816 0.00018 -0.00088 0.00319 0.00232 -1.98585 D79 -2.75694 -0.00004 -0.00236 0.00355 0.00119 -2.75575 D80 0.37058 0.00001 0.00009 0.00104 0.00112 0.37170 D81 0.01353 -0.00011 -0.00397 0.00341 -0.00055 0.01297 D82 -3.13633 -0.00009 -0.00193 0.00133 -0.00060 -3.13693 D83 -3.12693 0.00001 -0.00127 0.00145 0.00018 -3.12675 D84 0.00640 0.00003 0.00076 -0.00063 0.00013 0.00654 D85 -3.01512 0.00002 0.00104 -0.00092 0.00011 -3.01500 D86 0.12735 0.00001 0.00092 -0.00096 -0.00004 0.12731 D87 0.13509 -0.00000 -0.00108 0.00125 0.00017 0.13525 D88 -3.00564 -0.00002 -0.00120 0.00121 0.00001 -3.00563 D89 -3.13338 -0.00001 0.00001 -0.00015 -0.00014 -3.13352 D90 0.01692 0.00000 -0.00025 0.00031 0.00006 0.01699 D91 0.00735 -0.00000 0.00013 -0.00011 0.00001 0.00736 D92 -3.12554 0.00002 -0.00013 0.00035 0.00022 -3.12532 D93 3.13501 0.00001 0.00011 0.00000 0.00011 3.13512 D94 -0.00517 0.00001 0.00008 0.00003 0.00011 -0.00506 D95 -0.00573 0.00000 -0.00001 -0.00003 -0.00004 -0.00577 D96 3.13727 -0.00000 -0.00004 -0.00000 -0.00004 3.13723 D97 -0.00379 -0.00000 -0.00008 0.00005 -0.00003 -0.00382 D98 -3.14119 0.00001 -0.00020 0.00032 0.00012 -3.14107 D99 3.12922 -0.00002 0.00018 -0.00041 -0.00023 3.12899 D100 -0.00818 -0.00001 0.00005 -0.00014 -0.00008 -0.00826 D101 -0.00146 0.00001 -0.00009 0.00016 0.00007 -0.00139 D102 -3.14021 0.00000 0.00004 -0.00004 0.00000 -3.14021 D103 3.13596 -0.00001 0.00003 -0.00011 -0.00008 3.13589 D104 -0.00279 -0.00001 0.00016 -0.00031 -0.00015 -0.00294 D105 0.00304 -0.00001 0.00021 -0.00031 -0.00010 0.00295 D106 -3.14000 -0.00000 0.00009 -0.00009 -0.00000 -3.14000 D107 -3.14139 -0.00000 0.00008 -0.00011 -0.00003 -3.14142 D108 -0.00125 0.00000 -0.00005 0.00011 0.00006 -0.00118 D109 0.00060 0.00000 -0.00016 0.00024 0.00008 0.00068 D110 3.14076 0.00001 -0.00013 0.00021 0.00009 3.14084 D111 -3.13954 -0.00000 -0.00004 0.00003 -0.00001 -3.13955 D112 0.00062 0.00000 -0.00000 -0.00001 -0.00001 0.00062 Item Value Threshold Converged? Maximum Force 0.002137 0.000002 NO RMS Force 0.000411 0.000001 NO Maximum Displacement 0.122570 0.000006 NO RMS Displacement 0.018403 0.000004 NO Predicted change in Energy=-7.742342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.580308 5.337702 7.265254 2 9 0 -1.132460 7.954788 3.828145 3 9 0 3.866156 9.612072 3.809392 4 8 0 3.099773 5.639131 4.902034 5 1 0 3.274205 5.385285 3.975119 6 7 0 5.304723 7.403429 0.963044 7 7 0 4.414913 6.005529 2.486898 8 7 0 4.970749 7.074422 3.097187 9 7 0 2.038131 7.555422 8.474078 10 7 0 -0.331068 9.371667 15.481951 11 6 0 4.637233 6.249315 1.208026 12 6 0 5.492074 7.897098 2.175255 13 6 0 4.927385 7.192065 4.546844 14 6 0 3.520470 6.944750 5.055456 15 6 0 2.405637 8.017203 4.905757 16 6 0 1.045510 7.527609 4.566103 17 6 0 0.098048 8.385488 4.144455 18 6 0 0.332729 9.818216 4.265859 19 6 0 1.622190 10.185335 4.194900 20 6 0 2.650719 9.354434 4.334829 21 6 0 3.043316 7.601526 6.283512 22 6 0 2.260022 6.941891 7.348948 23 6 0 0.953813 5.551225 8.846418 24 6 0 1.298655 6.779466 9.340516 25 6 0 0.947975 7.320521 10.667343 26 6 0 0.330169 6.520326 11.638050 27 6 0 -0.002995 7.042660 12.877420 28 6 0 0.285647 8.382936 13.162409 29 6 0 0.907726 9.191634 12.205053 30 6 0 1.234876 8.658594 10.967453 31 6 0 -0.056484 8.929256 14.447534 32 1 0 4.305900 5.571997 0.434554 33 1 0 5.985635 8.822965 2.432072 34 1 0 0.818458 6.474112 4.672302 35 1 0 -0.484886 10.454472 4.598324 36 1 0 3.667621 8.395253 6.681012 37 1 0 0.373415 4.769826 9.314359 38 1 0 0.112758 5.478093 11.432398 39 1 0 -0.480291 6.420204 13.625550 40 1 0 1.129489 10.228008 12.433231 41 1 0 1.716102 9.275043 10.217879 42 1 0 5.297983 8.177755 4.817483 43 1 0 5.572668 6.427272 4.986593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.101173 0.000000 3 F 5.953010 5.266223 0.000000 4 O 2.825676 4.942398 4.191118 0.000000 5 H 3.700884 5.103199 4.271253 0.976747 0.000000 6 N 7.606336 7.067540 3.879339 4.846668 4.155539 7 N 5.595862 6.030913 3.880371 2.774296 1.975024 8 N 5.646598 6.209549 2.857802 2.969526 2.549943 9 N 2.566932 5.638868 5.415790 4.190317 5.145679 10 N 9.350954 11.766943 12.406575 11.731886 12.700252 11 C 6.845863 6.562243 4.320857 4.047444 3.203310 12 C 6.910898 6.827871 2.873177 4.272802 3.803637 13 C 4.693756 6.149796 2.743442 2.424444 2.514822 14 C 3.351125 4.916932 2.964251 1.380278 1.913036 15 C 3.664440 3.699091 2.424611 2.477310 2.923609 16 C 3.516692 2.338935 3.587986 2.810551 3.147363 17 C 4.607111 1.341530 3.976860 4.138448 4.372398 18 C 5.534241 2.410547 3.568748 5.052326 5.328009 19 C 5.738325 3.563418 2.347899 4.832314 5.081135 20 C 5.085991 4.065486 1.348981 3.785082 4.033890 21 C 2.868642 4.857029 3.292512 2.400555 3.208382 22 C 1.744259 4.993090 4.715717 2.896507 3.851533 23 C 1.714108 5.942449 7.095340 4.491218 5.398269 24 C 2.542583 6.138235 6.723768 4.923872 5.885068 25 C 3.988186 7.176707 7.797338 6.379349 7.344545 26 C 4.699233 8.074130 9.129621 7.336288 8.287109 27 C 6.075372 9.164990 10.188295 8.672016 9.630052 28 C 6.762103 9.451075 10.090082 9.147764 10.115517 29 C 6.301332 8.710036 8.911577 8.411863 9.371251 30 C 4.985371 7.554424 7.685739 7.027397 7.985371 31 C 8.195333 10.718149 11.358847 10.578443 11.546631 32 H 7.358139 6.838853 5.282529 4.627918 3.692540 33 H 7.410372 7.305479 2.647997 4.956381 4.642251 34 H 2.931764 2.590576 4.458685 2.440157 2.775302 35 H 6.128529 2.694615 4.501513 6.010784 6.341593 36 H 3.747911 5.601217 3.125103 3.329178 4.066515 37 H 2.444976 6.519984 8.121038 5.259024 6.107443 38 H 4.420238 8.093778 9.449233 7.182886 8.100270 39 H 6.772831 9.938280 11.199847 9.461853 10.406638 40 H 7.129258 9.183215 9.068589 9.036523 9.979550 41 H 4.923321 7.119416 6.767941 6.587307 7.518641 42 H 5.280019 6.509924 2.263546 3.359151 3.550091 43 H 4.724235 6.973812 3.800123 2.596830 2.718778 6 7 8 9 10 6 N 0.000000 7 N 2.251226 0.000000 8 N 2.185028 1.350532 0.000000 9 N 8.192030 6.625526 6.143498 0.000000 10 N 15.698240 14.238210 13.666345 7.617225 0.000000 11 C 1.355558 1.320746 2.088292 7.826670 15.433017 12 C 1.322219 2.198961 1.341094 7.191776 14.599708 13 C 3.609803 2.431846 1.455069 4.889068 12.327958 14 C 4.487960 2.877440 2.440275 3.775874 11.376996 15 C 4.932180 3.732948 3.277127 3.616797 11.008179 16 C 5.580174 4.241780 4.215518 4.032164 11.155772 17 C 6.180233 5.200676 5.153530 4.816490 11.388393 18 C 6.438983 5.862211 5.514111 5.073238 11.244587 19 C 5.634265 5.309176 4.700595 5.039922 11.483675 20 C 4.713713 4.212173 3.480338 4.554678 11.539050 21 C 5.784512 4.340825 3.761051 2.410623 9.956462 22 C 7.089639 5.399987 5.044113 1.300606 8.874869 23 C 9.192859 7.254592 7.177016 2.308936 7.763826 24 C 9.306983 7.568496 7.249168 1.378276 6.862414 25 C 10.637741 8.981567 8.576161 2.460493 5.387356 26 C 11.810241 10.034627 9.735930 3.741560 4.831455 27 C 13.048156 11.338277 10.972334 4.880424 3.509342 28 C 13.227814 11.690571 11.179047 5.073108 2.595804 29 C 12.203033 10.811761 10.195292 4.227905 3.507860 30 C 10.873237 9.437754 8.854797 2.842380 4.831288 31 C 14.591166 13.099556 12.551647 6.477422 1.158077 32 H 2.151997 2.100464 3.128724 8.585494 16.197626 33 H 2.153315 3.226162 2.128327 7.327707 14.508657 34 H 5.894811 4.234389 4.481392 4.136464 11.250144 35 H 7.486233 6.946888 6.591062 5.458166 10.938439 36 H 6.029840 4.884652 4.035659 2.564301 9.715936 37 H 10.049782 8.029626 8.068449 3.352148 7.727381 38 H 11.843597 9.940257 9.778757 4.095609 5.635226 39 H 13.956079 12.173929 11.873848 5.845410 3.489932 40 H 12.529006 11.293931 10.576488 4.862431 3.487297 41 H 10.101144 8.817107 8.132633 2.470150 5.648955 42 H 3.931453 3.306056 2.069745 4.938079 12.117860 43 H 4.148930 2.786887 2.085897 5.091977 12.396616 11 12 13 14 15 11 C 0.000000 12 C 2.093197 0.000000 13 C 3.481475 2.537790 0.000000 14 C 4.066142 3.617976 1.516332 0.000000 15 C 4.666761 4.122639 2.677477 1.554161 0.000000 16 C 5.080472 5.062075 3.896398 2.589327 1.484928 17 C 5.812921 5.762967 4.990859 3.823430 2.457678 18 C 6.373080 5.888986 5.299668 4.363709 2.819586 19 C 5.788277 4.928589 4.473012 3.852974 2.412448 20 C 4.833725 3.854982 3.147062 2.661268 1.474520 21 C 5.489044 4.791821 2.594878 1.472125 1.574050 22 C 6.621307 6.174599 3.876751 2.617028 2.673327 23 C 8.508816 8.402579 6.080129 4.785502 4.870077 24 C 8.807074 8.377041 6.026377 4.829650 4.735450 25 C 10.209641 9.648669 7.301555 6.184836 5.983813 26 C 11.287588 10.866703 8.477667 7.327257 7.202220 27 C 12.583159 12.060771 9.681399 8.579482 8.384430 28 C 12.899454 12.168010 9.858594 8.846193 8.532316 29 C 11.979193 11.103554 8.877168 7.936728 7.543391 30 C 10.612590 9.798283 7.550467 6.566041 6.206949 31 C 14.300267 13.507800 11.219645 10.244217 9.896433 32 H 1.080185 3.137378 4.463383 4.884065 5.438905 33 H 3.152801 1.080180 2.872627 4.060403 4.425466 34 H 5.160890 5.486603 4.173065 2.769327 2.225931 35 H 7.444029 6.937973 6.319701 5.345090 3.793405 36 H 5.958085 4.886577 2.754876 2.183585 2.210668 37 H 9.278021 9.324554 7.023894 5.724727 5.840476 38 H 11.207294 10.976489 8.574917 7.377599 7.368950 39 H 13.431796 12.998446 10.595359 9.472472 9.322756 40 H 12.415292 11.388211 9.264775 8.421883 7.948526 41 H 9.943113 8.991134 6.841914 5.944461 5.502387 42 H 4.145317 2.664171 1.087278 2.176347 2.898144 43 H 3.896701 3.173406 1.093013 2.117556 3.544644 16 17 18 19 20 16 C 0.000000 17 C 1.345892 0.000000 18 C 2.417660 1.456888 0.000000 19 C 2.744787 2.359026 1.342581 0.000000 20 C 2.442841 2.737011 2.364937 1.329604 0.000000 21 C 2.635562 3.723543 4.041277 3.613582 2.650318 22 C 3.092302 4.126364 4.636069 4.568892 3.880453 23 C 4.715464 5.556422 6.290824 6.599873 6.139896 24 C 4.839300 5.569543 5.993259 6.179157 5.789252 25 C 6.105532 6.663677 6.898985 7.110150 6.865629 26 C 7.179050 7.725715 8.076216 8.396552 8.170321 27 C 8.391218 8.836180 9.054027 9.375702 9.239175 28 C 8.672108 9.019905 9.011705 9.243982 9.190405 29 C 7.819305 8.141173 7.984612 8.103114 8.062565 30 C 6.503250 6.922446 6.860754 6.953302 6.817661 31 C 10.041000 10.318575 10.227816 10.464807 10.477429 32 H 5.614646 6.275756 6.963861 6.528812 5.679665 33 H 5.535058 6.147139 6.025665 4.899312 3.876159 34 H 1.082907 2.109732 3.403550 3.827149 3.430353 35 H 3.302980 2.196931 1.088048 2.162165 3.333396 36 H 3.478665 4.379048 4.356522 3.683603 2.731061 37 H 5.532000 6.314804 7.139695 7.556192 7.141461 38 H 7.226102 7.846482 8.381189 8.764582 8.476010 39 H 9.253539 9.699895 9.990560 10.369850 10.233788 40 H 8.318107 8.553511 8.216368 8.253161 8.286216 41 H 5.953637 6.347904 6.134761 6.092104 5.957356 42 H 4.309224 5.247423 5.258246 4.234317 2.936927 43 H 4.677896 5.874970 6.282907 5.509636 4.186987 21 22 23 24 25 21 C 0.000000 22 C 1.477775 0.000000 23 C 3.890789 2.425397 0.000000 24 C 3.614539 2.217421 1.368074 0.000000 25 C 4.866969 3.588394 2.538939 1.475190 0.000000 26 C 6.099281 4.722123 3.020148 2.506747 1.401524 27 C 7.285051 5.974564 4.403276 3.777996 2.421982 28 C 7.452151 6.306433 5.205076 4.266634 2.791552 29 C 6.492599 5.520128 4.953295 3.765229 2.422238 30 C 5.130998 4.134195 3.772735 2.486385 1.401006 31 C 8.833056 7.726949 6.618481 5.704351 4.229280 32 H 6.318498 7.339691 9.055185 9.477218 10.910681 33 H 4.998274 6.449364 8.784495 8.594781 9.770109 34 H 2.969352 3.075931 4.277065 4.702771 6.055881 35 H 4.840183 5.238194 6.645147 6.258999 6.979092 36 H 1.085249 2.130665 4.488010 3.910975 4.943920 37 H 4.932842 3.484250 1.080007 2.212557 2.943931 38 H 6.293502 4.840250 2.720297 2.734208 2.162739 39 H 8.229024 6.868567 5.064769 4.653518 3.406098 40 H 6.955586 6.158458 5.896472 4.635293 3.406580 41 H 4.476762 3.737675 4.040892 2.678046 2.147601 42 H 2.750420 4.143052 6.480957 6.197392 7.340183 43 H 3.075466 4.101118 6.082724 6.111290 7.379471 26 27 28 29 30 26 C 0.000000 27 C 1.385594 0.000000 28 C 2.407274 1.400312 0.000000 29 C 2.791228 2.428905 1.399109 0.000000 30 C 2.416689 2.791334 2.407251 1.386656 0.000000 31 C 3.720973 2.455068 1.437729 2.455048 3.721805 32 H 11.925774 13.249692 13.640458 12.774741 11.397378 33 H 11.047011 12.171215 12.158273 11.019629 9.769823 34 H 6.982994 8.265712 8.718338 8.008448 6.676397 35 H 8.105526 8.967503 8.844689 7.835589 6.837291 36 H 6.263079 7.327919 7.310705 6.226256 4.935703 37 H 2.909580 4.242978 5.279181 5.309801 4.312464 38 H 1.084348 2.132923 3.385401 3.875482 3.404543 39 H 2.148727 1.083956 2.157192 3.409578 3.875263 40 H 3.875323 3.409731 2.155936 1.084119 2.150040 41 H 3.395020 3.874531 3.392980 2.146925 1.083258 42 H 8.599208 9.713466 9.736704 8.653237 7.386621 43 H 8.469612 9.681523 9.930820 9.028264 7.717896 31 32 33 34 35 31 C 0.000000 32 H 15.055403 0.000000 33 H 13.449528 4.168978 0.000000 34 H 10.116739 5.561885 6.102086 0.000000 35 H 9.975807 8.007944 7.015846 4.188967 0.000000 36 H 8.629772 6.884505 4.858973 3.980380 5.081464 37 H 6.620812 9.744684 9.761702 4.965013 7.435917 38 H 4.585871 11.770464 11.255431 6.869422 8.475027 39 H 2.674062 14.058074 13.148209 9.047115 9.887676 40 H 2.674081 13.256555 11.206224 8.626731 8.002702 41 H 4.599087 10.776505 8.891123 6.277293 6.149374 42 H 11.044137 5.194638 2.565023 4.794749 6.218766 43 H 11.289671 4.801797 3.526395 4.764817 7.284439 36 37 38 39 40 36 H 0.000000 37 H 5.561477 0.000000 38 H 6.612302 2.248482 0.000000 39 H 8.326619 4.694563 2.459511 0.000000 40 H 6.548978 6.331726 4.959546 4.302602 0.000000 41 H 4.134233 4.787080 4.296812 4.958474 2.481942 42 H 2.485585 7.489143 8.827902 10.679863 8.920734 43 H 3.220747 6.964835 8.500586 10.548456 9.467832 41 42 43 41 H 0.000000 42 H 6.572534 0.000000 43 H 7.095721 1.779955 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259803 0.0636309 0.0617154 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7387808732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.011735 -0.011845 0.007998 Rot= 1.000000 0.000279 -0.000060 -0.000456 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2551 1401. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 325. Error on total polarization charges = 0.00896 SCF Done: E(RM062X) = -1754.22113658 A.U. after 11 cycles NFock= 11 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 -0.000077729 -0.000015657 -0.000326741 2 9 0.000221069 0.000088074 0.000143904 3 9 0.000072912 0.000488474 -0.000096842 4 8 0.000334251 0.000318721 0.000903679 5 1 0.000055750 -0.000157467 -0.000924283 6 7 -0.000114172 -0.000038274 0.000356694 7 7 0.000009688 -0.000086339 0.000210560 8 7 -0.000247413 -0.000197501 0.000514295 9 7 -0.000277682 -0.000203194 -0.000008608 10 7 0.000052163 -0.000224549 -0.000297021 11 6 0.000229889 0.000639969 0.000025196 12 6 0.000256860 -0.000625468 -0.000661185 13 6 -0.000106554 -0.000085266 -0.000175616 14 6 -0.000244690 -0.000492587 -0.000009520 15 6 -0.000348281 0.000650010 -0.000450596 16 6 0.000131859 -0.000271839 0.000039370 17 6 -0.000204318 0.000374413 -0.000048527 18 6 0.000186527 -0.000946319 -0.000182234 19 6 0.000144154 0.000958660 -0.000015464 20 6 -0.000574855 -0.000528012 0.000343601 21 6 0.000231539 -0.000251625 0.000242667 22 6 -0.000078401 -0.000224298 0.000359613 23 6 0.000383665 0.000203530 -0.000092518 24 6 0.000042809 0.000308022 -0.000038867 25 6 0.000019010 0.000059527 0.000016113 26 6 0.000132403 0.000386258 -0.000100012 27 6 0.000177257 0.000296700 -0.000261661 28 6 -0.000064894 -0.000120297 0.000128846 29 6 -0.000148247 -0.000436935 0.000038783 30 6 -0.000059419 -0.000346927 -0.000111603 31 6 -0.000101435 0.000424276 0.000565735 32 1 0.000002230 -0.000000179 -0.000108986 33 1 -0.000056398 0.000161492 -0.000115606 34 1 -0.000095564 -0.000024258 0.000064583 35 1 -0.000047236 0.000082241 -0.000021235 36 1 0.000007070 0.000149622 0.000084873 37 1 -0.000025388 -0.000033544 0.000031360 38 1 0.000017568 -0.000134722 -0.000097004 39 1 -0.000026359 0.000061808 0.000137825 40 1 -0.000034575 0.000041915 0.000114811 41 1 0.000061074 -0.000040657 -0.000185000 42 1 -0.000057481 0.000004500 0.000039652 43 1 0.000221345 -0.000212295 -0.000033029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958660 RMS 0.000289050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927680 RMS 0.000191305 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.95D-05 DEPred=-7.74D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 5.0454D-01 1.7399D-01 Trust test= 8.98D-01 RLast= 5.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00722 0.01015 0.01050 0.01103 0.01199 Eigenvalues --- 0.01436 0.01557 0.01574 0.01622 0.01641 Eigenvalues --- 0.01713 0.01781 0.01789 0.01861 0.01950 Eigenvalues --- 0.02047 0.02091 0.02100 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02234 0.02322 0.02380 0.02461 Eigenvalues --- 0.02502 0.02543 0.02569 0.02601 0.02720 Eigenvalues --- 0.02808 0.02997 0.04595 0.05214 0.05459 Eigenvalues --- 0.06576 0.09180 0.09291 0.11590 0.12712 Eigenvalues --- 0.13947 0.15701 0.15888 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16038 Eigenvalues --- 0.16171 0.17933 0.18466 0.20627 0.20737 Eigenvalues --- 0.22015 0.22584 0.22991 0.23149 0.23285 Eigenvalues --- 0.23487 0.23807 0.24191 0.24513 0.24535 Eigenvalues --- 0.24677 0.24989 0.24998 0.25000 0.25000 Eigenvalues --- 0.25768 0.29284 0.30374 0.30422 0.31277 Eigenvalues --- 0.32690 0.33382 0.33459 0.34386 0.34851 Eigenvalues --- 0.34983 0.35055 0.35153 0.35233 0.35283 Eigenvalues --- 0.35383 0.35434 0.35475 0.35560 0.35601 Eigenvalues --- 0.35892 0.35918 0.35942 0.37764 0.39828 Eigenvalues --- 0.41749 0.42052 0.42501 0.45711 0.45873 Eigenvalues --- 0.46663 0.47616 0.47884 0.48218 0.48742 Eigenvalues --- 0.49471 0.51309 0.52063 0.52984 0.54354 Eigenvalues --- 0.55170 0.55375 0.57407 0.58698 0.60233 Eigenvalues --- 0.62322 0.64608 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.33740280D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28443 0.01822 -0.03601 -0.26664 Iteration 1 RMS(Cart)= 0.00811936 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 -0.00014 -0.00014 -0.00040 -0.00054 3.29563 R2 3.23920 0.00011 -0.00052 0.00061 0.00008 3.23928 R3 2.53513 -0.00027 0.00183 -0.00118 0.00064 2.53577 R4 2.54920 0.00020 -0.00129 0.00090 -0.00038 2.54882 R5 1.84578 0.00093 -0.00274 0.00317 0.00044 1.84622 R6 2.60835 -0.00027 -0.00032 -0.00060 -0.00092 2.60743 R7 2.56163 -0.00045 0.00118 -0.00164 -0.00046 2.56117 R8 2.49863 -0.00055 0.00205 -0.00207 -0.00002 2.49861 R9 2.55214 -0.00013 -0.00048 -0.00044 -0.00093 2.55121 R10 2.49585 0.00019 -0.00024 0.00059 0.00035 2.49620 R11 2.53430 0.00030 -0.00146 0.00136 -0.00010 2.53420 R12 2.74968 -0.00021 0.00092 -0.00061 0.00030 2.74999 R13 2.45779 -0.00022 0.00078 -0.00065 0.00013 2.45791 R14 2.60456 -0.00052 0.00075 -0.00172 -0.00097 2.60360 R15 2.18845 -0.00036 0.00035 -0.00045 -0.00009 2.18836 R16 2.04125 0.00008 -0.00022 0.00023 0.00001 2.04126 R17 2.04124 0.00008 -0.00027 0.00034 0.00007 2.04132 R18 2.86545 0.00003 -0.00022 0.00011 -0.00011 2.86534 R19 2.05466 -0.00001 -0.00041 0.00032 -0.00009 2.05457 R20 2.06550 0.00027 -0.00077 0.00123 0.00046 2.06595 R21 2.93694 0.00079 0.00205 0.00171 0.00375 2.94069 R22 2.78191 0.00016 -0.00109 0.00039 -0.00071 2.78121 R23 2.80611 -0.00005 -0.00115 0.00034 -0.00082 2.80529 R24 2.78644 0.00032 -0.00182 0.00103 -0.00079 2.78565 R25 2.97452 0.00010 0.00101 0.00070 0.00171 2.97624 R26 2.54337 -0.00002 -0.00001 -0.00005 -0.00006 2.54331 R27 2.04640 0.00005 -0.00017 0.00015 -0.00002 2.04638 R28 2.75312 -0.00040 -0.00098 -0.00061 -0.00159 2.75152 R29 2.53711 0.00004 0.00176 -0.00056 0.00120 2.53831 R30 2.05611 0.00008 -0.00025 0.00032 0.00007 2.05618 R31 2.51259 0.00016 0.00185 -0.00040 0.00145 2.51404 R32 2.79259 -0.00010 0.00007 -0.00036 -0.00029 2.79230 R33 2.05082 0.00014 -0.00048 0.00065 0.00017 2.05099 R34 2.58529 0.00000 0.00013 0.00000 0.00013 2.58542 R35 2.04092 0.00005 -0.00022 0.00020 -0.00002 2.04090 R36 2.78770 -0.00006 0.00035 -0.00029 0.00005 2.78776 R37 2.64850 -0.00027 0.00067 -0.00096 -0.00028 2.64821 R38 2.64752 -0.00041 0.00052 -0.00135 -0.00083 2.64668 R39 2.61839 0.00017 -0.00007 0.00053 0.00046 2.61885 R40 2.04912 0.00014 -0.00053 0.00064 0.00010 2.04922 R41 2.64621 -0.00026 0.00040 -0.00088 -0.00048 2.64573 R42 2.04838 0.00007 -0.00034 0.00034 0.00000 2.04838 R43 2.64393 -0.00016 0.00019 -0.00049 -0.00030 2.64363 R44 2.71691 0.00033 -0.00061 0.00123 0.00062 2.71754 R45 2.62040 0.00026 -0.00016 0.00080 0.00065 2.62105 R46 2.04869 0.00006 -0.00035 0.00030 -0.00006 2.04863 R47 2.04706 0.00013 -0.00036 0.00059 0.00022 2.04729 A1 1.55440 -0.00035 0.00117 -0.00214 -0.00097 1.55343 A2 1.87222 -0.00008 0.00082 -0.00132 -0.00050 1.87173 A3 1.79462 -0.00003 0.00042 -0.00212 -0.00170 1.79292 A4 1.79486 -0.00016 0.00062 -0.00141 -0.00079 1.79407 A5 1.91224 -0.00019 0.00112 -0.00124 -0.00011 1.91213 A6 2.09663 -0.00003 0.00080 0.00034 0.00114 2.09777 A7 2.27428 0.00022 -0.00193 0.00090 -0.00102 2.27326 A8 1.94957 0.00006 -0.00028 -0.00004 -0.00031 1.94926 A9 1.99878 0.00020 -0.00112 0.00260 0.00149 2.00026 A10 2.15975 -0.00017 0.00103 -0.00208 -0.00104 2.15870 A11 2.12466 -0.00002 0.00008 -0.00053 -0.00044 2.12422 A12 1.92425 0.00019 -0.00104 0.00217 0.00112 1.92537 A13 2.21773 -0.00023 0.00134 -0.00242 -0.00109 2.21664 A14 2.14121 0.00004 -0.00027 0.00025 -0.00003 2.14118 A15 1.92692 0.00002 -0.00071 0.00167 0.00096 1.92788 A16 1.88718 0.00011 0.00036 -0.00049 -0.00013 1.88705 A17 1.90357 -0.00018 0.00085 -0.00150 -0.00065 1.90292 A18 1.96127 -0.00001 0.00074 -0.00102 -0.00028 1.96099 A19 1.87412 0.00004 -0.00022 0.00048 0.00027 1.87439 A20 1.91024 0.00002 -0.00103 0.00082 -0.00020 1.91003 A21 1.98209 -0.00050 0.00205 -0.00257 -0.00053 1.98156 A22 2.00798 0.00012 -0.00234 0.00330 0.00096 2.00894 A23 1.99978 0.00022 0.00035 -0.00111 -0.00077 1.99901 A24 2.11847 0.00039 -0.00093 0.00134 0.00042 2.11889 A25 2.10341 0.00017 -0.00041 0.00060 0.00019 2.10360 A26 2.03930 -0.00036 0.00001 -0.00151 -0.00150 2.03780 A27 2.14584 0.00050 0.00064 0.00247 0.00311 2.14895 A28 1.94195 -0.00004 -0.00002 0.00068 0.00066 1.94260 A29 2.07626 -0.00005 -0.00067 0.00038 -0.00029 2.07596 A30 2.10722 0.00004 0.00062 -0.00225 -0.00163 2.10559 A31 2.10169 -0.00009 -0.00026 -0.00038 -0.00065 2.10104 A32 2.08331 0.00011 -0.00020 0.00085 0.00066 2.08397 A33 2.09811 -0.00002 0.00047 -0.00048 -0.00001 2.09811 A34 2.11173 -0.00006 -0.00069 -0.00047 -0.00117 2.11056 A35 2.07502 -0.00006 -0.00006 -0.00050 -0.00056 2.07445 A36 2.07983 0.00011 0.00098 0.00036 0.00133 2.08116 A37 2.00338 0.00040 0.00086 0.00195 0.00280 2.00618 A38 2.07087 -0.00017 0.00015 -0.00118 -0.00105 2.06982 A39 2.18703 -0.00023 0.00003 -0.00172 -0.00171 2.18532 A40 2.17306 -0.00051 -0.00303 -0.00103 -0.00405 2.16901 A41 2.06437 0.00047 -0.00011 0.00064 0.00051 2.06489 A42 2.13724 -0.00068 -0.00153 -0.00123 -0.00277 2.13447 A43 2.07021 0.00023 0.00213 0.00088 0.00301 2.07322 A44 2.18230 -0.00038 0.00010 0.00029 0.00039 2.18269 A45 2.03241 0.00034 -0.00126 0.00165 0.00039 2.03279 A46 2.13437 -0.00024 -0.00205 0.00082 -0.00124 2.13313 A47 1.93961 0.00010 0.00002 -0.00143 -0.00141 1.93820 A48 1.94691 0.00001 0.00155 -0.00125 0.00030 1.94721 A49 1.99201 0.00025 -0.00074 0.00170 0.00096 1.99298 A50 2.19258 0.00005 0.00002 0.00006 0.00008 2.19265 A51 2.09852 -0.00030 0.00071 -0.00173 -0.00102 2.09750 A52 1.93142 0.00020 -0.00094 0.00175 0.00081 1.93224 A53 2.10129 -0.00009 -0.00047 -0.00054 -0.00102 2.10028 A54 2.25047 -0.00011 0.00141 -0.00122 0.00019 2.25066 A55 1.99725 -0.00016 0.00078 -0.00120 -0.00043 1.99682 A56 2.07884 -0.00012 0.00051 -0.00074 -0.00023 2.07861 A57 2.20707 0.00028 -0.00129 0.00195 0.00066 2.20773 A58 2.11570 0.00024 -0.00117 0.00170 0.00053 2.11623 A59 2.08780 -0.00011 0.00049 -0.00069 -0.00020 2.08760 A60 2.07968 -0.00013 0.00068 -0.00101 -0.00033 2.07935 A61 2.10630 0.00010 -0.00046 0.00066 0.00020 2.10650 A62 2.10110 -0.00013 0.00094 -0.00118 -0.00025 2.10086 A63 2.07575 0.00004 -0.00047 0.00052 0.00005 2.07579 A64 2.08666 0.00016 -0.00089 0.00112 0.00023 2.08690 A65 2.10221 0.00006 -0.00077 0.00095 0.00018 2.10239 A66 2.09431 -0.00022 0.00166 -0.00208 -0.00042 2.09389 A67 2.10089 -0.00036 0.00190 -0.00243 -0.00053 2.10036 A68 2.09043 0.00020 -0.00073 0.00111 0.00039 2.09081 A69 2.09186 0.00016 -0.00118 0.00132 0.00015 2.09200 A70 2.08681 0.00022 -0.00143 0.00171 0.00029 2.08710 A71 2.09380 -0.00023 0.00178 -0.00210 -0.00032 2.09348 A72 2.10257 0.00000 -0.00035 0.00039 0.00004 2.10261 A73 2.10599 0.00001 0.00020 -0.00005 0.00015 2.10614 A74 2.07859 -0.00016 0.00137 -0.00167 -0.00030 2.07829 A75 2.09860 0.00015 -0.00157 0.00172 0.00016 2.09875 A76 3.14389 -0.00020 0.00077 -0.00729 -0.00652 3.13738 A77 3.14160 0.00000 -0.00002 0.00019 0.00017 3.14177 D1 0.01230 -0.00012 0.00022 -0.00444 -0.00422 0.00809 D2 3.14051 -0.00007 -0.00041 -0.00201 -0.00242 3.13809 D3 -0.01369 0.00011 -0.00013 0.00432 0.00419 -0.00950 D4 3.12622 0.00003 0.00044 0.00076 0.00121 3.12742 D5 -0.87610 -0.00016 -0.00250 -0.00433 -0.00682 -0.88292 D6 1.67541 0.00000 -0.00462 -0.00079 -0.00541 1.67000 D7 2.89439 -0.00008 -0.00505 -0.00032 -0.00538 2.88901 D8 -0.00734 -0.00001 0.00023 -0.00070 -0.00048 -0.00782 D9 3.13387 0.00002 -0.00004 0.00045 0.00041 3.13429 D10 0.00703 -0.00005 -0.00023 -0.00067 -0.00090 0.00613 D11 -3.13339 0.00009 -0.00401 0.00533 0.00132 -3.13207 D12 0.00017 -0.00008 -0.00003 -0.00204 -0.00207 -0.00190 D13 3.13371 -0.00005 -0.00030 -0.00123 -0.00154 3.13217 D14 0.00455 0.00006 -0.00012 0.00172 0.00159 0.00614 D15 -3.13668 0.00003 0.00014 0.00059 0.00072 -3.13595 D16 -0.00480 0.00009 0.00017 0.00177 0.00195 -0.00286 D17 3.13568 -0.00005 0.00377 -0.00392 -0.00016 3.13552 D18 -3.13726 0.00005 0.00047 0.00086 0.00133 -3.13594 D19 0.00322 -0.00008 0.00407 -0.00484 -0.00078 0.00245 D20 -0.85104 0.00009 0.00649 0.00214 0.00863 -0.84241 D21 -3.00311 0.00002 0.00578 0.00267 0.00845 -2.99466 D22 1.20425 0.00004 0.00633 0.00281 0.00913 1.21338 D23 2.28060 0.00013 0.00616 0.00313 0.00930 2.28990 D24 0.12853 0.00005 0.00546 0.00366 0.00912 0.13765 D25 -1.94730 0.00007 0.00600 0.00380 0.00980 -1.93749 D26 -0.00722 0.00008 -0.00024 0.00321 0.00297 -0.00425 D27 -3.13622 0.00003 0.00037 0.00091 0.00128 -3.13494 D28 -0.00378 0.00001 0.00013 0.00025 0.00039 -0.00340 D29 -3.13773 -0.00001 0.00014 -0.00048 -0.00034 -3.13807 D30 1.19222 -0.00011 0.00053 0.00252 0.00304 1.19526 D31 -1.31774 -0.00016 0.00324 -0.00187 0.00136 -1.31638 D32 -2.61934 -0.00019 0.00363 -0.00253 0.00111 -2.61823 D33 -2.98256 0.00004 0.00100 0.00237 0.00337 -2.97919 D34 0.79066 -0.00001 0.00370 -0.00202 0.00168 0.79235 D35 -0.51094 -0.00005 0.00410 -0.00267 0.00143 -0.50950 D36 -0.88109 0.00008 0.00003 0.00310 0.00312 -0.87797 D37 2.89213 0.00003 0.00273 -0.00129 0.00144 2.89357 D38 1.59053 -0.00000 0.00313 -0.00195 0.00119 1.59172 D39 -0.04082 0.00006 0.00255 -0.00390 -0.00136 -0.04218 D40 -2.55986 -0.00009 0.00143 -0.00698 -0.00556 -2.56541 D41 2.46050 -0.00009 0.00126 -0.00141 -0.00015 2.46036 D42 -0.05853 -0.00025 0.00014 -0.00449 -0.00435 -0.06288 D43 0.07621 -0.00003 0.00064 -0.00307 -0.00243 0.07378 D44 2.66268 -0.00007 0.00189 -0.00195 -0.00006 2.66263 D45 -2.38911 0.00031 -0.00310 0.00254 -0.00057 -2.38968 D46 0.19736 0.00027 -0.00185 0.00365 0.00181 0.19917 D47 -2.89612 -0.00018 -0.00039 0.00052 0.00014 -2.89598 D48 0.25842 -0.00015 -0.00129 0.00190 0.00062 0.25904 D49 -0.30734 0.00016 0.00084 0.00399 0.00483 -0.30251 D50 2.84720 0.00019 -0.00006 0.00538 0.00531 2.85251 D51 2.26475 0.00008 0.00095 0.00130 0.00225 2.26700 D52 -0.86390 0.00011 0.00005 0.00269 0.00274 -0.86116 D53 0.10837 -0.00009 -0.00179 -0.00254 -0.00433 0.10404 D54 3.09261 -0.00004 0.00135 -0.00068 0.00068 3.09329 D55 -2.44089 -0.00012 -0.00285 -0.00474 -0.00759 -2.44848 D56 0.54335 -0.00007 0.00029 -0.00287 -0.00257 0.54077 D57 1.28172 -0.00001 -0.00248 -0.00300 -0.00548 1.27624 D58 -2.01722 0.00004 0.00066 -0.00113 -0.00047 -2.01769 D59 -0.18929 -0.00019 -0.00111 -0.00254 -0.00366 -0.19295 D60 -2.54968 -0.00006 -0.00130 0.00041 -0.00089 -2.55057 D61 2.32789 -0.00031 -0.00126 -0.00441 -0.00567 2.32223 D62 -0.03249 -0.00017 -0.00144 -0.00146 -0.00290 -0.03540 D63 3.13572 0.00005 -0.00140 0.00277 0.00135 3.13707 D64 -0.20286 -0.00000 -0.00009 -0.00091 -0.00101 -0.20387 D65 -0.01893 0.00002 -0.00051 0.00138 0.00087 -0.01806 D66 2.92567 -0.00003 0.00081 -0.00230 -0.00149 2.92418 D67 -2.81840 -0.00006 -0.00000 -0.00623 -0.00624 -2.82464 D68 0.53461 -0.00003 -0.00477 -0.00149 -0.00626 0.52835 D69 0.51601 -0.00001 -0.00122 -0.00263 -0.00386 0.51216 D70 -2.41417 0.00002 -0.00598 0.00211 -0.00387 -2.41804 D71 -0.28164 0.00013 0.00228 0.00388 0.00615 -0.27549 D72 2.63234 0.00011 0.00744 -0.00110 0.00632 2.63866 D73 2.71893 0.00009 0.00173 0.00111 0.00284 2.72176 D74 -0.25839 -0.00007 -0.00171 -0.00102 -0.00273 -0.26112 D75 -0.14626 0.00001 0.00265 0.00167 0.00433 -0.14193 D76 2.98119 0.00006 0.00197 0.00426 0.00623 2.98743 D77 1.16989 0.00005 0.00261 0.00287 0.00548 1.17536 D78 -1.98585 0.00011 0.00193 0.00546 0.00738 -1.97846 D79 -2.75575 -0.00005 0.00219 -0.00016 0.00203 -2.75372 D80 0.37170 0.00000 0.00151 0.00243 0.00394 0.37564 D81 0.01297 -0.00009 0.00003 -0.00357 -0.00354 0.00943 D82 -3.13693 -0.00007 0.00003 -0.00279 -0.00275 -3.13968 D83 -3.12675 0.00000 -0.00061 0.00038 -0.00023 -3.12698 D84 0.00654 0.00002 -0.00060 0.00116 0.00056 0.00709 D85 -3.01500 0.00001 -0.00007 0.00067 0.00060 -3.01440 D86 0.12731 0.00001 -0.00009 0.00048 0.00040 0.12770 D87 0.13525 -0.00001 -0.00008 -0.00014 -0.00022 0.13503 D88 -3.00563 -0.00001 -0.00009 -0.00033 -0.00042 -3.00605 D89 -3.13352 -0.00000 0.00024 -0.00038 -0.00014 -3.13366 D90 0.01699 0.00000 -0.00019 0.00031 0.00012 0.01710 D91 0.00736 -0.00000 0.00025 -0.00019 0.00006 0.00742 D92 -3.12532 0.00001 -0.00018 0.00050 0.00032 -3.12500 D93 3.13512 0.00000 -0.00013 0.00028 0.00015 3.13527 D94 -0.00506 0.00000 -0.00001 0.00017 0.00016 -0.00490 D95 -0.00577 0.00000 -0.00014 0.00009 -0.00005 -0.00582 D96 3.13723 -0.00000 -0.00002 -0.00002 -0.00004 3.13719 D97 -0.00382 -0.00000 -0.00012 0.00003 -0.00009 -0.00390 D98 -3.14107 0.00001 -0.00034 0.00047 0.00012 -3.14094 D99 3.12899 -0.00001 0.00032 -0.00066 -0.00034 3.12865 D100 -0.00826 -0.00000 0.00009 -0.00022 -0.00013 -0.00840 D101 -0.00139 0.00000 -0.00013 0.00023 0.00010 -0.00129 D102 -3.14021 0.00000 -0.00001 0.00000 -0.00000 -3.14021 D103 3.13589 -0.00000 0.00009 -0.00020 -0.00011 3.13578 D104 -0.00294 -0.00001 0.00021 -0.00043 -0.00021 -0.00315 D105 0.00295 -0.00000 0.00023 -0.00033 -0.00009 0.00286 D106 -3.14000 -0.00000 0.00017 -0.00016 0.00000 -3.14000 D107 -3.14142 -0.00000 0.00011 -0.00010 0.00001 -3.14140 D108 -0.00118 0.00000 0.00005 0.00006 0.00011 -0.00107 D109 0.00068 0.00000 -0.00010 0.00016 0.00007 0.00075 D110 3.14084 0.00000 -0.00022 0.00028 0.00005 3.14090 D111 -3.13955 -0.00000 -0.00003 0.00000 -0.00003 -3.13958 D112 0.00062 0.00000 -0.00016 0.00011 -0.00004 0.00057 Item Value Threshold Converged? Maximum Force 0.000928 0.000002 NO RMS Force 0.000191 0.000001 NO Maximum Displacement 0.036116 0.000006 NO RMS Displacement 0.008121 0.000004 NO Predicted change in Energy=-2.164627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585407 5.331773 7.266396 2 9 0 -1.132562 7.954038 3.836322 3 9 0 3.865280 9.621306 3.825365 4 8 0 3.100205 5.635538 4.901745 5 1 0 3.268069 5.384028 3.972740 6 7 0 5.308730 7.408275 0.961177 7 7 0 4.404058 6.012443 2.479676 8 7 0 4.970441 7.072591 3.094420 9 7 0 2.038961 7.552503 8.472524 10 7 0 -0.340486 9.375787 15.476346 11 6 0 4.628586 6.260962 1.201911 12 6 0 5.501491 7.893025 2.176124 13 6 0 4.928166 7.186260 4.544588 14 6 0 3.521588 6.940479 5.054702 15 6 0 2.406403 8.015860 4.908026 16 6 0 1.046382 7.526457 4.569557 17 6 0 0.098799 8.385218 4.150091 18 6 0 0.331743 9.817207 4.273417 19 6 0 1.620729 10.189235 4.207484 20 6 0 2.648918 9.356181 4.344381 21 6 0 3.047064 7.595801 6.284104 22 6 0 2.263524 6.936370 7.349270 23 6 0 0.961531 5.546071 8.848536 24 6 0 1.301452 6.776799 9.340049 25 6 0 0.948491 7.320360 10.665276 26 6 0 0.333097 6.521455 11.638360 27 6 0 -0.001981 7.046564 12.876313 28 6 0 0.282310 8.388289 13.157593 29 6 0 0.901933 9.195641 12.197745 30 6 0 1.231035 8.659761 10.961505 31 6 0 -0.061760 8.937719 14.441242 32 1 0 4.289800 5.591109 0.425166 33 1 0 6.004570 8.812680 2.436924 34 1 0 0.818921 6.472989 4.675054 35 1 0 -0.488215 10.451613 4.603757 36 1 0 3.671984 8.389201 6.681538 37 1 0 0.383508 4.763600 9.317598 38 1 0 0.119228 5.477819 11.435845 39 1 0 -0.477346 6.424991 13.626404 40 1 0 1.120457 10.233336 12.422884 41 1 0 1.710539 9.275375 10.209973 42 1 0 5.301023 8.170381 4.817635 43 1 0 5.572928 6.418910 4.981237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.101866 0.000000 3 F 5.953034 5.268618 0.000000 4 O 2.824617 4.942356 4.198843 0.000000 5 H 3.698953 5.097953 4.281694 0.976978 0.000000 6 N 7.611228 7.074925 3.896745 4.852654 4.163097 7 N 5.596499 6.021998 3.889095 2.776420 1.978539 8 N 5.647503 6.210798 2.872561 2.971419 2.553578 9 N 2.567508 5.631532 5.404764 4.189445 5.144030 10 N 9.352347 11.753251 12.389274 11.732434 12.699951 11 C 6.848526 6.557245 4.330942 4.051651 3.208973 12 C 6.914232 6.838907 2.895538 4.276848 3.809339 13 C 4.692697 6.150085 2.752536 2.423580 2.516142 14 C 3.350869 4.916591 2.969214 1.379793 1.912447 15 C 3.666097 3.698195 2.424446 2.479381 2.922972 16 C 3.518540 2.338431 3.590042 2.811425 3.143578 17 C 4.609218 1.341871 3.977403 4.139343 4.368394 18 C 5.536128 2.409698 3.567213 5.054259 5.325927 19 C 5.740482 3.565736 2.346608 4.838078 5.085159 20 C 5.085773 4.064938 1.348779 3.789129 4.037259 21 C 2.868303 4.856876 3.289004 2.399244 3.206741 22 C 1.743973 4.990977 4.710882 2.895267 3.849653 23 C 1.714151 5.941870 7.090243 4.489888 5.396274 24 C 2.543377 6.131992 6.713879 4.923061 5.883486 25 C 3.989051 7.167074 7.783727 6.378620 7.343015 26 C 4.700818 8.066736 9.117472 7.336465 8.286708 27 C 6.077127 9.155498 10.173724 8.672271 9.629687 28 C 6.763620 9.438036 10.072164 9.147524 10.114439 29 C 6.301970 8.694489 8.891533 8.410609 9.368976 30 C 4.985471 7.540084 7.667354 7.025697 7.982655 31 C 8.197221 10.704138 11.339568 10.578489 11.545823 32 H 7.360939 6.827989 5.289996 4.632156 3.697580 33 H 7.414144 7.323541 2.675483 4.960334 4.647883 34 H 2.933415 2.589453 4.462530 2.440689 2.770813 35 H 6.132073 2.691100 4.499803 6.013329 6.339422 36 H 3.747496 5.600739 3.116597 3.328251 4.065931 37 H 2.444343 6.520870 8.116937 5.257421 6.105173 38 H 4.422139 8.090203 9.440381 7.183700 8.100736 39 H 6.774938 9.930408 11.186385 9.462652 10.406968 40 H 7.129577 9.165169 9.045771 9.034748 9.976620 41 H 4.922632 7.102998 6.747281 6.584593 7.514756 42 H 5.278251 6.511590 2.269613 3.357991 3.551128 43 H 4.722727 6.973597 3.808864 2.595063 2.720371 6 7 8 9 10 6 N 0.000000 7 N 2.252247 0.000000 8 N 2.185829 1.350043 0.000000 9 N 8.193443 6.624175 6.143931 0.000000 10 N 15.699518 14.238547 13.668312 7.618377 0.000000 11 C 1.355315 1.320930 2.087390 7.825346 15.432216 12 C 1.322208 2.198429 1.341042 7.193728 14.602164 13 C 3.610395 2.432365 1.455230 4.889818 12.331101 14 C 4.491064 2.875894 2.441175 3.775481 11.377917 15 C 4.936627 3.728431 3.279209 3.613219 11.003826 16 C 5.585873 4.234835 4.216664 4.027287 11.149057 17 C 6.186030 5.191879 5.154641 4.810517 11.377972 18 C 6.445485 5.854698 5.517288 5.067147 11.231757 19 C 5.645671 5.308280 4.708816 5.031684 11.467141 20 C 4.723876 4.211677 3.488072 4.546083 11.526386 21 C 5.786523 4.338448 3.761278 2.409839 9.956965 22 C 7.092510 5.398932 5.044770 1.300672 8.875866 23 C 9.196542 7.254714 7.177150 2.308247 7.764652 24 C 9.309271 7.568033 7.249610 1.377765 6.863297 25 C 10.639030 8.980849 8.576441 2.459915 5.388194 26 C 11.812942 10.035602 9.736920 3.741063 4.830224 27 C 13.050094 11.338988 10.973198 4.880039 3.507141 28 C 13.227921 11.689798 11.179315 5.072893 2.596082 29 C 12.201434 10.809186 10.194637 4.227294 3.510738 30 C 10.872000 9.434925 8.853999 2.841443 4.833855 31 C 14.590871 13.098849 12.551977 6.477458 1.158029 32 H 2.151190 2.100378 3.127776 8.583316 16.195720 33 H 2.152760 3.225646 2.128293 7.330932 14.512180 34 H 5.901358 4.229066 4.482526 4.132145 11.244481 35 H 7.492321 6.939186 6.594908 5.455164 10.926683 36 H 6.030231 4.882680 4.035699 2.564070 9.717094 37 H 10.053949 8.030044 8.068416 3.351515 7.728299 38 H 11.848048 9.942764 9.780436 4.095236 5.633040 39 H 13.958994 12.175708 11.875204 5.845132 3.485428 40 H 12.525706 11.290056 10.575108 4.861673 3.491902 41 H 10.098181 8.812450 8.130825 2.468781 5.652563 42 H 3.931047 3.305646 2.069758 4.937715 12.119725 43 H 4.148436 2.790928 2.085753 5.095394 12.403988 11 12 13 14 15 11 C 0.000000 12 C 2.091574 0.000000 13 C 3.481294 2.537290 0.000000 14 C 4.065856 3.621267 1.516274 0.000000 15 C 4.664017 4.130127 2.679480 1.556148 0.000000 16 C 5.076879 5.070591 3.896742 2.589474 1.484497 17 C 5.807168 5.773030 4.991584 3.823752 2.456812 18 C 6.367408 5.901475 5.303066 4.365900 2.819892 19 C 5.788955 4.945637 4.480026 3.858168 2.414871 20 C 4.834726 3.870315 3.153348 2.664906 1.474100 21 C 5.487412 4.794586 2.594646 1.471751 1.574956 22 C 6.621156 6.177464 3.876726 2.616826 2.673085 23 C 8.510537 8.404791 6.078518 4.784500 4.869818 24 C 8.807110 8.379028 6.026372 4.829078 4.732759 25 C 10.208854 9.650050 7.301960 6.184147 5.979561 26 C 11.288868 10.868644 8.478103 7.327114 7.199252 27 C 12.583758 12.062286 9.682123 8.579300 8.380539 28 C 12.897828 12.168723 9.859651 8.845672 8.526771 29 C 11.975335 11.103406 8.878005 7.935453 7.536267 30 C 10.608830 9.798347 7.550948 6.564517 6.200057 31 C 14.298401 13.508304 11.220996 10.243851 9.890595 32 H 1.080191 3.135740 4.463368 4.882986 5.433474 33 H 3.151167 1.080218 2.871608 4.064862 4.437126 34 H 5.159576 5.494326 4.172729 2.768950 2.225943 35 H 7.437457 6.950997 6.324809 5.348825 3.795298 36 H 5.955737 4.887949 2.755289 2.183577 2.210526 37 H 9.280471 9.326720 7.021739 5.723515 5.840686 38 H 11.210754 10.979271 8.575201 7.377967 7.367851 39 H 13.433744 13.000405 10.596154 9.472659 9.319709 40 H 12.409551 11.387124 9.265574 8.420121 7.940021 41 H 9.937146 8.990269 6.842084 5.942092 5.493746 42 H 4.143852 2.663587 1.087231 2.176063 2.900151 43 H 3.898721 3.169665 1.093256 2.117883 3.547181 16 17 18 19 20 16 C 0.000000 17 C 1.345859 0.000000 18 C 2.417839 1.456044 0.000000 19 C 2.747973 2.360940 1.343218 0.000000 20 C 2.442686 2.735621 2.363658 1.330374 0.000000 21 C 2.635755 3.724172 4.043572 3.615617 2.649525 22 C 3.091349 4.125523 4.635933 4.567837 3.877289 23 C 4.715802 5.557019 6.290545 6.597945 6.136092 24 C 4.835766 5.564984 5.987919 6.171700 5.781486 25 C 6.099988 6.656091 6.889883 7.098270 6.854907 26 C 7.175429 7.720277 8.068728 8.386210 8.160933 27 C 8.386391 8.828879 9.044205 9.362594 9.227972 28 C 8.664925 9.009372 8.998491 9.227092 9.176621 29 C 7.810012 8.128133 7.969092 8.083822 8.046929 30 C 6.494265 6.910333 6.846819 6.935990 6.803068 31 C 10.033435 10.307223 10.213374 10.446381 10.462768 32 H 5.607255 6.264710 6.952349 6.524770 5.677015 33 H 5.548524 6.164073 6.046714 4.924211 3.897972 34 H 1.082896 2.109688 3.403300 3.830405 3.430894 35 H 3.303437 2.195538 1.088084 2.161832 3.332995 36 H 3.478300 4.379028 4.358378 3.683574 2.728373 37 H 5.533234 6.316669 7.140405 7.555230 7.138401 38 H 7.225125 7.844463 8.377101 8.757919 8.469350 39 H 9.249944 9.694068 9.981990 10.357969 10.223569 40 H 8.307070 8.538058 8.198112 8.230736 8.268483 41 H 5.942568 6.333424 6.118608 6.072321 5.940729 42 H 4.310237 5.249276 5.263264 4.241771 2.943425 43 H 4.678221 5.875650 6.286450 5.516695 4.193206 21 22 23 24 25 21 C 0.000000 22 C 1.477620 0.000000 23 C 3.889364 2.424029 0.000000 24 C 3.613409 2.216810 1.368145 0.000000 25 C 4.865649 3.587849 2.539451 1.475218 0.000000 26 C 6.098187 4.721758 3.021492 2.507019 1.401374 27 C 7.283924 5.974350 4.404863 3.778475 2.422198 28 C 7.450956 6.306338 5.206487 4.267223 2.792116 29 C 6.490934 5.519597 4.953798 3.765215 2.422253 30 C 5.129138 4.133323 3.772577 2.485886 1.400564 31 C 8.832012 7.727123 6.620329 5.705270 4.230175 32 H 6.315880 7.338851 9.057184 9.476878 10.909377 33 H 5.002843 6.453457 8.787022 8.597515 9.772244 34 H 2.968900 3.074577 4.277554 4.699714 6.051247 35 H 4.845351 5.240882 6.647124 6.256167 6.972151 36 H 1.085340 2.130808 4.486181 3.909851 4.942672 37 H 4.931326 3.482772 1.079996 2.212712 2.944904 38 H 6.292734 4.839987 2.721818 2.734477 2.162501 39 H 8.228100 6.868500 5.066645 4.654109 3.406314 40 H 6.953633 6.157771 5.896750 4.635113 3.406492 41 H 4.474339 3.736357 4.040078 2.677126 2.147115 42 H 2.749728 4.142265 6.478144 6.196036 7.339072 43 H 3.076122 4.102133 6.081351 6.113333 7.382841 26 27 28 29 30 26 C 0.000000 27 C 1.385837 0.000000 28 C 2.407430 1.400059 0.000000 29 C 2.790656 2.428178 1.398949 0.000000 30 C 2.415943 2.790918 2.407608 1.386998 0.000000 31 C 3.721612 2.455412 1.438059 2.455302 3.722519 32 H 11.927144 13.250237 13.638141 12.769648 11.392415 33 H 11.049061 12.172866 12.159652 11.020762 9.771311 34 H 6.980401 8.262173 8.712623 8.000663 6.668679 35 H 8.099773 8.959127 8.832843 7.821677 6.825504 36 H 6.261527 7.326385 7.309526 6.225116 4.934527 37 H 2.911791 4.245583 5.281493 5.311026 4.312865 38 H 1.084403 2.133214 3.385536 3.874961 3.403803 39 H 2.149056 1.083957 2.156710 3.408809 3.874848 40 H 3.874722 3.408956 2.155571 1.084089 2.150347 41 H 3.394365 3.874234 3.393409 2.147426 1.083377 42 H 8.597763 9.712214 9.736009 8.652697 7.385894 43 H 8.472522 9.685339 9.935889 9.033627 7.722504 31 32 33 34 35 31 C 0.000000 32 H 15.052783 0.000000 33 H 13.450638 4.167268 0.000000 34 H 10.110832 5.557541 6.113456 0.000000 35 H 9.962422 7.994658 7.038291 4.188453 0.000000 36 H 8.628715 6.881367 4.861795 3.979675 5.087040 37 H 6.623689 9.747781 9.763968 4.966368 7.438661 38 H 4.586511 11.774615 11.257847 6.869368 8.472605 39 H 2.674038 14.060360 13.149934 9.044848 9.880382 40 H 2.673954 13.249160 11.206794 8.617424 7.985876 41 H 4.599858 10.768884 8.892305 6.267669 6.135773 42 H 11.043644 5.193169 2.564237 4.794862 6.226158 43 H 11.295389 4.805149 3.519940 4.764163 7.289900 36 37 38 39 40 36 H 0.000000 37 H 5.559484 0.000000 38 H 6.610722 2.250982 0.000000 39 H 8.325036 4.697563 2.459998 0.000000 40 H 6.547837 6.332764 4.958997 4.301735 0.000000 41 H 4.133089 4.786800 4.296099 4.958178 2.482511 42 H 2.485113 7.485838 8.826187 10.678499 8.920354 43 H 3.222834 6.962338 8.502379 10.552003 9.473777 41 42 43 41 H 0.000000 42 H 6.571902 0.000000 43 H 7.100502 1.779986 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257683 0.0636752 0.0617523 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.5522059846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.006619 -0.001427 0.001154 Rot= 1.000000 0.000011 0.000045 -0.000191 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3444 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2251 2130. Error on total polarization charges = 0.00896 SCF Done: E(RM062X) = -1754.22115328 A.U. after 11 cycles NFock= 11 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 0.000208784 0.000030995 0.000083765 2 9 0.000372085 0.000174807 0.000069091 3 9 0.000462224 -0.000081849 -0.000129458 4 8 0.000107442 0.000206665 0.000296377 5 1 0.000006377 -0.000148320 -0.000704930 6 7 -0.000238616 -0.000233487 0.000920393 7 7 -0.000254111 0.000005958 -0.000131684 8 7 -0.000055884 0.000256391 0.000696958 9 7 0.000020564 -0.000247914 -0.000220897 10 7 0.000121730 0.000044707 -0.000289153 11 6 0.000052234 -0.000157959 -0.000423890 12 6 0.000254798 0.000201394 -0.000475206 13 6 0.000090505 -0.000109569 -0.000265875 14 6 -0.000143457 0.000057878 0.000173560 15 6 -0.000174125 0.000205335 -0.000282403 16 6 0.000334122 -0.000195067 0.000051429 17 6 -0.000631863 0.000101347 -0.000110217 18 6 0.000319545 -0.000608104 0.000054379 19 6 0.000059127 0.000477594 -0.000082591 20 6 -0.000470895 -0.000262811 0.000177495 21 6 0.000136692 -0.000048875 0.000070566 22 6 -0.000100449 0.000142833 0.000131156 23 6 -0.000077505 0.000107247 -0.000083212 24 6 -0.000011458 -0.000013453 0.000113016 25 6 0.000003567 -0.000159558 0.000004936 26 6 0.000019611 0.000274243 0.000122403 27 6 0.000130103 -0.000010406 -0.000325694 28 6 0.000037637 0.000323922 0.000143255 29 6 -0.000026746 -0.000414862 -0.000243429 30 6 -0.000007574 0.000138716 0.000092910 31 6 -0.000220055 -0.000205357 0.000432237 32 1 -0.000016485 -0.000054994 -0.000085657 33 1 -0.000038747 0.000155895 -0.000021321 34 1 -0.000079357 -0.000031360 0.000066306 35 1 -0.000103211 0.000057933 -0.000022721 36 1 -0.000003499 0.000079962 0.000070753 37 1 -0.000070712 -0.000003125 0.000095873 38 1 -0.000005181 -0.000108342 -0.000069683 39 1 -0.000031244 0.000016177 0.000102149 40 1 -0.000011744 0.000070138 0.000075228 41 1 0.000027352 -0.000042429 -0.000091616 42 1 -0.000051931 0.000113727 -0.000008836 43 1 0.000060348 -0.000106025 0.000024242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920393 RMS 0.000225502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709172 RMS 0.000146950 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.67D-05 DEPred=-2.16D-05 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.0454D-01 1.1863D-01 Trust test= 7.72D-01 RLast= 3.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00442 0.01008 0.01043 0.01103 0.01176 Eigenvalues --- 0.01436 0.01535 0.01563 0.01574 0.01640 Eigenvalues --- 0.01770 0.01787 0.01835 0.01867 0.01957 Eigenvalues --- 0.02050 0.02091 0.02100 0.02105 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02313 0.02363 0.02381 0.02480 Eigenvalues --- 0.02502 0.02556 0.02583 0.02602 0.02703 Eigenvalues --- 0.02957 0.03403 0.04613 0.05225 0.05747 Eigenvalues --- 0.06675 0.09202 0.09293 0.11358 0.12673 Eigenvalues --- 0.13185 0.15705 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16073 Eigenvalues --- 0.16113 0.17793 0.18068 0.20417 0.20794 Eigenvalues --- 0.22008 0.22632 0.23003 0.23179 0.23401 Eigenvalues --- 0.23718 0.24128 0.24251 0.24494 0.24628 Eigenvalues --- 0.24904 0.24992 0.24999 0.25000 0.25078 Eigenvalues --- 0.29145 0.29856 0.30382 0.30814 0.31423 Eigenvalues --- 0.33089 0.33394 0.34054 0.34327 0.34912 Eigenvalues --- 0.34995 0.35046 0.35151 0.35238 0.35267 Eigenvalues --- 0.35380 0.35436 0.35503 0.35530 0.35636 Eigenvalues --- 0.35914 0.35936 0.36063 0.39729 0.41575 Eigenvalues --- 0.41875 0.42459 0.42927 0.45747 0.45919 Eigenvalues --- 0.46692 0.47821 0.47980 0.48420 0.48779 Eigenvalues --- 0.49702 0.51396 0.51754 0.53347 0.54658 Eigenvalues --- 0.54994 0.56426 0.58222 0.58736 0.61328 Eigenvalues --- 0.62057 0.65172 1.29673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.89728154D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08234 0.59715 -0.31751 -0.31681 -0.04516 Iteration 1 RMS(Cart)= 0.00768500 RMS(Int)= 0.00001530 Iteration 2 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29563 -0.00005 -0.00026 -0.00008 -0.00035 3.29528 R2 3.23928 0.00008 -0.00024 0.00036 0.00012 3.23940 R3 2.53577 -0.00041 0.00119 -0.00105 0.00013 2.53590 R4 2.54882 0.00045 -0.00081 0.00092 0.00011 2.54893 R5 1.84622 0.00071 -0.00116 0.00178 0.00062 1.84684 R6 2.60743 -0.00004 -0.00063 0.00012 -0.00051 2.60692 R7 2.56117 -0.00016 0.00027 -0.00054 -0.00027 2.56091 R8 2.49861 -0.00033 0.00070 -0.00079 -0.00009 2.49852 R9 2.55121 0.00041 -0.00111 0.00103 -0.00008 2.55113 R10 2.49620 -0.00001 0.00014 -0.00001 0.00014 2.49633 R11 2.53420 0.00015 -0.00059 0.00053 -0.00006 2.53415 R12 2.74999 -0.00050 0.00072 -0.00117 -0.00045 2.74954 R13 2.45791 -0.00025 0.00046 -0.00051 -0.00005 2.45786 R14 2.60360 -0.00002 -0.00024 -0.00015 -0.00039 2.60321 R15 2.18836 -0.00027 0.00014 -0.00025 -0.00011 2.18825 R16 2.04126 0.00010 -0.00020 0.00033 0.00012 2.04139 R17 2.04132 0.00011 -0.00013 0.00029 0.00016 2.04148 R18 2.86534 -0.00025 -0.00040 -0.00014 -0.00054 2.86481 R19 2.05457 0.00008 0.00001 0.00005 0.00005 2.05462 R20 2.06595 0.00012 -0.00014 0.00045 0.00031 2.06626 R21 2.94069 -0.00033 0.00155 -0.00050 0.00105 2.94175 R22 2.78121 0.00013 -0.00065 0.00035 -0.00031 2.78089 R23 2.80529 -0.00013 -0.00088 0.00017 -0.00072 2.80458 R24 2.78565 -0.00020 -0.00200 0.00106 -0.00093 2.78471 R25 2.97624 0.00017 0.00131 0.00024 0.00157 2.97780 R26 2.54331 0.00012 -0.00005 0.00014 0.00008 2.54339 R27 2.04638 0.00005 -0.00016 0.00021 0.00005 2.04642 R28 2.75152 -0.00017 -0.00088 -0.00019 -0.00107 2.75045 R29 2.53831 0.00008 0.00143 -0.00060 0.00083 2.53914 R30 2.05618 0.00010 -0.00012 0.00027 0.00016 2.05634 R31 2.51404 0.00001 0.00153 -0.00063 0.00090 2.51494 R32 2.79230 0.00006 -0.00008 0.00005 -0.00003 2.79227 R33 2.05099 0.00008 -0.00016 0.00031 0.00015 2.05114 R34 2.58542 -0.00010 0.00017 -0.00018 -0.00001 2.58540 R35 2.04090 0.00008 -0.00016 0.00024 0.00008 2.04098 R36 2.78776 -0.00007 0.00021 -0.00025 -0.00004 2.78772 R37 2.64821 -0.00013 0.00019 -0.00039 -0.00020 2.64801 R38 2.64668 -0.00004 -0.00023 -0.00014 -0.00037 2.64631 R39 2.61885 -0.00010 0.00026 -0.00017 0.00009 2.61895 R40 2.04922 0.00012 -0.00023 0.00039 0.00016 2.04938 R41 2.64573 -0.00002 -0.00010 -0.00010 -0.00021 2.64552 R42 2.04838 0.00007 -0.00017 0.00025 0.00007 2.04845 R43 2.64363 -0.00002 -0.00007 -0.00007 -0.00014 2.64350 R44 2.71754 0.00009 0.00004 0.00031 0.00034 2.71788 R45 2.62105 -0.00006 0.00031 -0.00009 0.00022 2.62127 R46 2.04863 0.00008 -0.00022 0.00027 0.00005 2.04869 R47 2.04729 0.00005 -0.00005 0.00019 0.00014 2.04743 A1 1.55343 0.00004 -0.00018 -0.00004 -0.00022 1.55321 A2 1.87173 0.00001 -0.00045 0.00033 -0.00013 1.87160 A3 1.79292 0.00061 -0.00186 0.00221 0.00036 1.79328 A4 1.79407 0.00009 -0.00096 0.00098 0.00001 1.79408 A5 1.91213 -0.00004 0.00060 -0.00047 0.00013 1.91226 A6 2.09777 -0.00017 0.00104 -0.00084 0.00020 2.09797 A7 2.27326 0.00021 -0.00166 0.00131 -0.00034 2.27291 A8 1.94926 0.00016 -0.00041 0.00052 0.00011 1.94936 A9 2.00026 -0.00036 0.00150 -0.00173 -0.00023 2.00003 A10 2.15870 0.00016 -0.00070 0.00067 -0.00003 2.15867 A11 2.12422 0.00020 -0.00080 0.00106 0.00026 2.12448 A12 1.92537 -0.00030 0.00072 -0.00098 -0.00027 1.92510 A13 2.21664 0.00011 -0.00031 0.00014 -0.00017 2.21647 A14 2.14118 0.00019 -0.00040 0.00083 0.00043 2.14161 A15 1.92788 -0.00064 0.00072 -0.00209 -0.00137 1.92651 A16 1.88705 0.00019 -0.00112 0.00110 -0.00002 1.88703 A17 1.90292 0.00019 0.00111 -0.00070 0.00041 1.90333 A18 1.96099 0.00013 -0.00082 0.00074 -0.00008 1.96091 A19 1.87439 0.00017 0.00054 0.00014 0.00067 1.87506 A20 1.91003 -0.00005 -0.00035 0.00076 0.00041 1.91045 A21 1.98156 -0.00006 0.00170 -0.00198 -0.00029 1.98127 A22 2.00894 0.00009 0.00058 -0.00102 -0.00044 2.00850 A23 1.99901 0.00019 -0.00046 0.00203 0.00157 2.00058 A24 2.11889 -0.00017 -0.00323 0.00197 -0.00126 2.11763 A25 2.10360 -0.00008 0.00029 0.00013 0.00042 2.10402 A26 2.03780 0.00004 0.00062 -0.00116 -0.00055 2.03725 A27 2.14895 -0.00025 -0.00137 0.00100 -0.00037 2.14858 A28 1.94260 0.00018 0.00055 0.00028 0.00082 1.94343 A29 2.07596 0.00001 0.00017 -0.00038 -0.00021 2.07576 A30 2.10559 -0.00014 0.00014 -0.00004 0.00010 2.10569 A31 2.10104 -0.00017 -0.00088 0.00007 -0.00082 2.10022 A32 2.08397 0.00013 0.00050 0.00019 0.00069 2.08465 A33 2.09811 0.00003 0.00039 -0.00027 0.00012 2.09823 A34 2.11056 0.00009 -0.00100 0.00063 -0.00037 2.11020 A35 2.07445 -0.00002 -0.00019 -0.00007 -0.00026 2.07419 A36 2.08116 -0.00007 0.00119 -0.00063 0.00056 2.08172 A37 2.00618 0.00033 0.00161 0.00061 0.00222 2.00840 A38 2.06982 -0.00017 -0.00040 -0.00037 -0.00078 2.06904 A39 2.18532 -0.00013 -0.00081 -0.00015 -0.00097 2.18435 A40 2.16901 -0.00040 -0.00345 0.00025 -0.00320 2.16581 A41 2.06489 -0.00031 -0.00129 0.00068 -0.00062 2.06426 A42 2.13447 0.00016 -0.00070 -0.00037 -0.00108 2.13340 A43 2.07322 0.00014 0.00234 -0.00041 0.00193 2.07515 A44 2.18269 0.00021 0.00023 0.00034 0.00058 2.18327 A45 2.03279 -0.00006 -0.00040 0.00076 0.00036 2.03315 A46 2.13313 0.00018 -0.00074 0.00015 -0.00060 2.13253 A47 1.93820 -0.00004 -0.00109 0.00015 -0.00093 1.93726 A48 1.94721 -0.00011 0.00086 -0.00080 0.00005 1.94726 A49 1.99298 -0.00009 0.00033 -0.00019 0.00015 1.99312 A50 2.19265 0.00016 -0.00006 0.00046 0.00040 2.19305 A51 2.09750 -0.00008 -0.00028 -0.00026 -0.00054 2.09695 A52 1.93224 -0.00007 0.00015 0.00001 0.00016 1.93240 A53 2.10028 0.00012 -0.00088 0.00070 -0.00018 2.10009 A54 2.25066 -0.00005 0.00073 -0.00071 0.00003 2.25069 A55 1.99682 -0.00005 0.00008 -0.00029 -0.00021 1.99661 A56 2.07861 -0.00002 0.00008 -0.00018 -0.00010 2.07851 A57 2.20773 0.00007 -0.00017 0.00048 0.00031 2.20804 A58 2.11623 0.00008 -0.00021 0.00050 0.00030 2.11653 A59 2.08760 -0.00005 0.00010 -0.00025 -0.00015 2.08746 A60 2.07935 -0.00003 0.00010 -0.00025 -0.00015 2.07920 A61 2.10650 0.00004 -0.00008 0.00020 0.00012 2.10662 A62 2.10086 -0.00007 0.00032 -0.00054 -0.00022 2.10064 A63 2.07579 0.00003 -0.00024 0.00034 0.00009 2.07589 A64 2.08690 0.00009 -0.00031 0.00050 0.00019 2.08709 A65 2.10239 0.00004 -0.00025 0.00042 0.00017 2.10256 A66 2.09389 -0.00013 0.00056 -0.00093 -0.00037 2.09352 A67 2.10036 -0.00019 0.00062 -0.00106 -0.00044 2.09992 A68 2.09081 -0.00001 -0.00021 0.00028 0.00007 2.09088 A69 2.09200 0.00020 -0.00040 0.00078 0.00038 2.09238 A70 2.08710 0.00015 -0.00052 0.00084 0.00032 2.08742 A71 2.09348 -0.00014 0.00067 -0.00100 -0.00034 2.09314 A72 2.10261 -0.00001 -0.00015 0.00016 0.00002 2.10263 A73 2.10614 -0.00005 0.00019 -0.00023 -0.00004 2.10610 A74 2.07829 -0.00007 0.00045 -0.00068 -0.00022 2.07807 A75 2.09875 0.00012 -0.00065 0.00091 0.00026 2.09902 A76 3.13738 0.00037 0.00213 0.00788 0.01001 3.14739 A77 3.14177 -0.00001 0.00001 -0.00028 -0.00027 3.14150 D1 0.00809 0.00009 0.00185 -0.00087 0.00098 0.00907 D2 3.13809 0.00007 0.00044 0.00049 0.00093 3.13902 D3 -0.00950 -0.00009 -0.00171 0.00072 -0.00099 -0.01048 D4 3.12742 -0.00003 -0.00074 0.00020 -0.00053 3.12689 D5 -0.88292 0.00003 -0.00245 -0.00076 -0.00320 -0.88612 D6 1.67000 -0.00024 -0.00504 -0.00157 -0.00660 1.66339 D7 2.88901 -0.00001 -0.00464 -0.00105 -0.00569 2.88332 D8 -0.00782 0.00005 -0.00023 0.00115 0.00092 -0.00690 D9 3.13429 -0.00001 -0.00071 0.00061 -0.00010 3.13419 D10 0.00613 0.00000 0.00127 -0.00147 -0.00020 0.00594 D11 -3.13207 0.00005 -0.00159 0.00272 0.00112 -3.13095 D12 -0.00190 0.00007 0.00164 -0.00061 0.00103 -0.00087 D13 3.13217 0.00004 0.00036 -0.00034 0.00002 3.13219 D14 0.00614 -0.00008 -0.00087 -0.00036 -0.00122 0.00492 D15 -3.13595 -0.00002 -0.00039 0.00016 -0.00023 -3.13618 D16 -0.00286 -0.00004 -0.00192 0.00138 -0.00054 -0.00340 D17 3.13552 -0.00009 0.00081 -0.00260 -0.00179 3.13373 D18 -3.13594 -0.00000 -0.00048 0.00109 0.00061 -3.13533 D19 0.00245 -0.00005 0.00224 -0.00288 -0.00065 0.00180 D20 -0.84241 0.00001 0.00500 0.00046 0.00546 -0.83694 D21 -2.99466 0.00012 0.00630 0.00014 0.00644 -2.98822 D22 1.21338 -0.00004 0.00674 -0.00101 0.00573 1.21911 D23 2.28990 -0.00003 0.00343 0.00078 0.00422 2.29412 D24 0.13765 0.00008 0.00474 0.00046 0.00519 0.14285 D25 -1.93749 -0.00008 0.00518 -0.00070 0.00448 -1.93301 D26 -0.00425 -0.00006 -0.00144 0.00076 -0.00068 -0.00493 D27 -3.13494 -0.00005 -0.00011 -0.00053 -0.00064 -3.13559 D28 -0.00340 -0.00001 0.00007 -0.00018 -0.00011 -0.00351 D29 -3.13807 0.00001 0.00091 -0.00058 0.00033 -3.13774 D30 1.19526 -0.00007 0.00339 -0.00249 0.00090 1.19617 D31 -1.31638 0.00011 0.00458 -0.00037 0.00421 -1.31217 D32 -2.61823 0.00008 0.00547 -0.00149 0.00399 -2.61425 D33 -2.97919 -0.00018 0.00190 -0.00204 -0.00013 -2.97933 D34 0.79235 0.00000 0.00310 0.00008 0.00317 0.79552 D35 -0.50950 -0.00003 0.00399 -0.00104 0.00295 -0.50655 D36 -0.87797 -0.00005 0.00133 -0.00055 0.00077 -0.87719 D37 2.89357 0.00014 0.00252 0.00156 0.00408 2.89765 D38 1.59172 0.00011 0.00341 0.00044 0.00386 1.59558 D39 -0.04218 0.00022 -0.00031 0.00264 0.00232 -0.03986 D40 -2.56541 0.00021 -0.00017 0.00238 0.00221 -2.56320 D41 2.46036 -0.00002 -0.00118 0.00019 -0.00099 2.45937 D42 -0.06288 -0.00003 -0.00104 -0.00006 -0.00110 -0.06397 D43 0.07378 -0.00001 -0.00174 0.00187 0.00013 0.07391 D44 2.66263 0.00004 -0.00002 0.00226 0.00224 2.66486 D45 -2.38968 -0.00007 -0.00462 0.00230 -0.00232 -2.39199 D46 0.19917 -0.00002 -0.00290 0.00269 -0.00021 0.19896 D47 -2.89598 0.00014 0.00186 0.00048 0.00235 -2.89363 D48 0.25904 0.00015 0.00137 0.00155 0.00292 0.26196 D49 -0.30251 -0.00001 0.00107 0.00103 0.00210 -0.30041 D50 2.85251 0.00000 0.00057 0.00210 0.00267 2.85518 D51 2.26700 0.00003 0.00249 0.00082 0.00332 2.27032 D52 -0.86116 0.00004 0.00199 0.00189 0.00388 -0.85728 D53 0.10404 0.00001 -0.00240 -0.00062 -0.00302 0.10102 D54 3.09329 0.00001 -0.00013 -0.00136 -0.00148 3.09181 D55 -2.44848 0.00004 -0.00234 -0.00039 -0.00272 -2.45121 D56 0.54077 0.00004 -0.00006 -0.00113 -0.00119 0.53959 D57 1.27624 -0.00005 -0.00381 -0.00005 -0.00385 1.27239 D58 -2.01769 -0.00005 -0.00153 -0.00079 -0.00231 -2.02000 D59 -0.19295 -0.00004 -0.00033 -0.00143 -0.00176 -0.19471 D60 -2.55057 -0.00002 0.00050 -0.00046 0.00004 -2.55053 D61 2.32223 0.00011 0.00137 -0.00158 -0.00021 2.32202 D62 -0.03540 0.00014 0.00220 -0.00061 0.00159 -0.03380 D63 3.13707 0.00001 0.00063 -0.00031 0.00031 3.13738 D64 -0.20387 0.00005 0.00062 -0.00076 -0.00015 -0.20401 D65 -0.01806 0.00000 0.00113 -0.00138 -0.00026 -0.01831 D66 2.92418 0.00004 0.00113 -0.00184 -0.00071 2.92347 D67 -2.82464 0.00008 -0.00253 0.00039 -0.00215 -2.82678 D68 0.52835 -0.00002 -0.00428 -0.00002 -0.00431 0.52404 D69 0.51216 0.00003 -0.00242 0.00075 -0.00169 0.51047 D70 -2.41804 -0.00006 -0.00418 0.00034 -0.00385 -2.42189 D71 -0.27549 -0.00005 0.00334 -0.00087 0.00245 -0.27304 D72 2.63866 0.00005 0.00532 -0.00046 0.00484 2.64350 D73 2.72176 -0.00002 0.00043 0.00038 0.00081 2.72258 D74 -0.26112 0.00002 -0.00191 0.00106 -0.00084 -0.26196 D75 -0.14193 0.00008 0.00467 0.00011 0.00478 -0.13715 D76 2.98743 0.00006 0.00318 0.00155 0.00473 2.99216 D77 1.17536 0.00002 0.00496 -0.00007 0.00489 1.18025 D78 -1.97846 0.00000 0.00347 0.00138 0.00484 -1.97362 D79 -2.75372 0.00002 0.00336 -0.00067 0.00269 -2.75103 D80 0.37564 0.00000 0.00187 0.00078 0.00264 0.37828 D81 0.00943 0.00007 0.00132 -0.00048 0.00085 0.01028 D82 -3.13968 0.00006 0.00041 -0.00004 0.00037 -3.13932 D83 -3.12698 0.00001 0.00025 0.00010 0.00035 -3.12663 D84 0.00709 -0.00001 -0.00066 0.00053 -0.00013 0.00696 D85 -3.01440 -0.00001 -0.00043 0.00017 -0.00026 -3.01466 D86 0.12770 -0.00000 -0.00048 0.00034 -0.00013 0.12757 D87 0.13503 0.00001 0.00052 -0.00028 0.00024 0.13527 D88 -3.00605 0.00001 0.00047 -0.00011 0.00036 -3.00569 D89 -3.13366 0.00000 0.00008 -0.00003 0.00005 -3.13361 D90 0.01710 0.00000 0.00002 0.00011 0.00013 0.01724 D91 0.00742 -0.00000 0.00012 -0.00020 -0.00008 0.00735 D92 -3.12500 -0.00000 0.00007 -0.00006 0.00001 -3.12499 D93 3.13527 -0.00000 -0.00007 -0.00002 -0.00009 3.13518 D94 -0.00490 -0.00001 0.00003 -0.00011 -0.00008 -0.00498 D95 -0.00582 0.00000 -0.00012 0.00015 0.00003 -0.00579 D96 3.13719 0.00000 -0.00002 0.00006 0.00004 3.13724 D97 -0.00390 0.00000 -0.00006 0.00012 0.00005 -0.00385 D98 -3.14094 0.00000 -0.00007 0.00015 0.00007 -3.14087 D99 3.12865 0.00000 -0.00001 -0.00003 -0.00003 3.12861 D100 -0.00840 0.00000 -0.00002 0.00000 -0.00001 -0.00841 D101 -0.00129 -0.00000 -0.00000 0.00002 0.00002 -0.00127 D102 -3.14021 -0.00000 -0.00002 -0.00005 -0.00008 -3.14029 D103 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00315 -0.00000 -0.00002 -0.00008 -0.00010 -0.00325 D105 0.00286 -0.00000 0.00001 -0.00007 -0.00006 0.00279 D106 -3.14000 -0.00000 0.00007 -0.00011 -0.00004 -3.14004 D107 -3.14140 0.00000 0.00003 0.00000 0.00003 -3.14137 D108 -0.00107 -0.00000 0.00009 -0.00003 0.00006 -0.00101 D109 0.00075 0.00000 0.00005 -0.00001 0.00004 0.00079 D110 3.14090 0.00000 -0.00005 0.00007 0.00002 3.14092 D111 -3.13958 0.00000 -0.00001 0.00002 0.00001 -3.13957 D112 0.00057 0.00000 -0.00011 0.00011 -0.00000 0.00057 Item Value Threshold Converged? Maximum Force 0.000709 0.000002 NO RMS Force 0.000147 0.000001 NO Maximum Displacement 0.041251 0.000006 NO RMS Displacement 0.007685 0.000004 NO Predicted change in Energy=-1.243972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.593854 5.324416 7.270959 2 9 0 -1.128072 7.952323 3.840102 3 9 0 3.871001 9.617674 3.833037 4 8 0 3.103388 5.631989 4.899465 5 1 0 3.266292 5.384920 3.968045 6 7 0 5.298721 7.419143 0.960368 7 7 0 4.391724 6.021551 2.475525 8 7 0 4.966969 7.075235 3.093055 9 7 0 2.042006 7.547950 8.473790 10 7 0 -0.346586 9.393440 15.466759 11 6 0 4.613440 6.274418 1.198049 12 6 0 5.499013 7.897159 2.176712 13 6 0 4.930586 7.182824 4.543608 14 6 0 3.525422 6.935978 5.056253 15 6 0 2.410197 8.012379 4.911458 16 6 0 1.050312 7.523270 4.573685 17 6 0 0.103806 8.382768 4.153152 18 6 0 0.337591 9.814190 4.274772 19 6 0 1.626615 10.188046 4.211061 20 6 0 2.653326 9.352608 4.349149 21 6 0 3.052533 7.589743 6.286914 22 6 0 2.268878 6.930214 7.351916 23 6 0 0.966481 5.541195 8.851447 24 6 0 1.304301 6.773056 9.341544 25 6 0 0.948623 7.318830 10.665111 26 6 0 0.332555 6.521561 11.638955 27 6 0 -0.005058 7.048988 12.875289 28 6 0 0.277195 8.391494 13.154347 29 6 0 0.897405 9.197147 12.193556 30 6 0 1.229154 8.658989 10.958880 31 6 0 -0.069696 8.943248 14.436442 32 1 0 4.267971 5.610281 0.419252 33 1 0 6.007324 8.813459 2.439518 34 1 0 0.821520 6.470230 4.680820 35 1 0 -0.483622 10.449378 4.600740 36 1 0 3.677433 8.383206 6.684465 37 1 0 0.388443 4.758841 9.320785 38 1 0 0.120198 5.477178 11.438257 39 1 0 -0.480929 6.428631 13.626121 40 1 0 1.114380 10.235588 12.416878 41 1 0 1.709214 9.273383 10.206598 42 1 0 5.304543 8.165839 4.819234 43 1 0 5.576553 6.413239 4.974923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.107401 0.000000 3 F 5.952879 5.269172 0.000000 4 O 2.827947 4.940795 4.196687 0.000000 5 H 3.702696 5.091008 4.277862 0.977304 0.000000 6 N 7.611667 7.062635 3.888978 4.850761 4.161123 7 N 5.595557 6.004840 3.878929 2.772553 1.974718 8 N 5.647845 6.202974 2.865784 2.969681 2.552464 9 N 2.567440 5.628852 5.400516 4.192045 5.145806 10 N 9.353791 11.741664 12.376664 11.735354 12.702029 11 C 6.848405 6.539173 4.321081 4.048883 3.206071 12 C 6.915246 6.832874 2.890330 4.275908 3.808577 13 C 4.693177 6.147714 2.748842 2.422886 2.516666 14 C 3.351568 4.915993 2.967689 1.379522 1.912361 15 C 3.668624 3.697399 2.423616 2.479297 2.920012 16 C 3.522170 2.338288 3.590456 2.810373 3.138456 17 C 4.614593 1.341941 3.977339 4.137784 4.361499 18 C 5.541967 2.409077 3.566334 5.052789 5.318816 19 C 5.746211 3.567123 2.346379 4.838637 5.081104 20 C 5.087807 4.064345 1.348838 3.787929 4.032804 21 C 2.868413 4.857552 3.286930 2.400084 3.206882 22 C 1.743788 4.991674 4.708689 2.897639 3.851409 23 C 1.714215 5.942581 7.087903 4.493638 5.400108 24 C 2.543565 6.129680 6.709952 4.926542 5.886495 25 C 3.989270 7.162033 7.778317 6.382094 7.345903 26 C 4.701428 8.062420 9.112567 7.340953 8.291058 27 C 6.077761 9.149414 10.167807 8.676641 9.633787 28 C 6.764230 9.429889 10.065078 9.151247 10.117428 29 C 6.301987 8.685178 8.883546 8.413113 9.370364 30 C 4.985293 7.532124 7.660031 7.027944 7.983811 31 C 8.198017 10.695069 11.332085 10.582383 11.548933 32 H 7.360605 6.804753 5.279272 4.629150 3.694331 33 H 7.415859 7.322368 2.674422 4.960436 4.648067 34 H 2.935678 2.589269 4.463684 2.440773 2.768186 35 H 6.140945 2.688711 4.499315 6.013578 6.333316 36 H 3.747195 5.600798 3.113202 3.329406 4.066656 37 H 2.444315 6.521965 8.114916 5.261311 6.109486 38 H 4.422824 8.088045 9.436716 7.188825 8.106201 39 H 6.775847 9.925049 11.180957 9.467656 10.411985 40 H 7.129516 9.154396 9.036764 9.036636 9.977098 41 H 4.921953 7.094198 6.739001 6.585524 7.514265 42 H 5.277675 6.510209 2.266155 3.357367 3.551408 43 H 4.724321 6.971986 3.805419 2.594723 2.721865 6 7 8 9 10 6 N 0.000000 7 N 2.252023 0.000000 8 N 2.185563 1.350000 0.000000 9 N 8.189890 6.620442 6.142571 0.000000 10 N 15.690848 14.233530 13.664424 7.616614 0.000000 11 C 1.355173 1.321002 2.087424 7.821162 15.424858 12 C 1.322161 2.198473 1.341012 7.192082 14.595726 13 C 3.609844 2.432261 1.454992 4.891170 12.330880 14 C 4.489355 2.871726 2.439590 3.775526 11.375860 15 C 4.930174 3.718013 3.274433 3.611297 10.996434 16 C 5.578161 4.221667 4.211081 4.024287 11.140373 17 C 6.173296 5.174555 5.146242 4.808477 11.367585 18 C 6.429179 5.835872 5.507220 5.066816 11.220770 19 C 5.631891 5.293165 4.700797 5.031254 11.454940 20 C 4.713834 4.198623 3.480969 4.543476 11.515311 21 C 5.783300 4.333514 3.759059 2.409427 9.953737 22 C 7.090196 5.395492 5.043671 1.300643 8.874616 23 C 9.195875 7.253648 7.177483 2.307909 7.767000 24 C 9.306822 7.565657 7.249142 1.377558 6.863680 25 C 10.635574 8.978151 8.575691 2.459648 5.388636 26 C 11.811040 10.034706 9.737390 3.740851 4.833322 27 C 13.047315 11.337655 10.973324 4.879818 3.511241 28 C 13.223249 11.686883 11.178377 5.072843 2.596198 29 C 12.194973 10.804388 10.192299 4.226892 3.507122 30 C 10.865949 9.430018 8.851596 2.840917 4.831495 31 C 14.585862 13.095958 12.551091 6.477604 1.157970 32 H 2.151101 2.100647 3.127925 8.578174 16.187461 33 H 2.152701 3.225865 2.128584 7.330600 14.505777 34 H 5.898095 4.220308 4.480154 4.127673 11.235929 35 H 7.474632 6.920346 6.585355 5.458718 10.918065 36 H 6.026879 4.878811 4.033846 2.563973 9.712980 37 H 10.054084 8.029837 8.069275 3.351239 7.732579 38 H 11.847974 9.943483 9.781993 4.095059 5.637714 39 H 13.957319 12.175560 11.876160 5.845048 3.492290 40 H 12.517695 11.284042 10.571847 4.861258 3.485026 41 H 10.090368 8.805666 8.126950 2.467892 5.648896 42 H 3.930450 3.305175 2.069557 4.937785 12.116602 43 H 4.147973 2.793605 2.085967 5.101242 12.411438 11 12 13 14 15 11 C 0.000000 12 C 2.091723 0.000000 13 C 3.481171 2.536844 0.000000 14 C 4.062903 3.620868 1.515990 0.000000 15 C 4.654482 4.127093 2.678776 1.556705 0.000000 16 C 5.064626 5.067170 3.895297 2.589199 1.484117 17 C 5.789177 5.766315 4.989001 3.823120 2.455942 18 C 6.346582 5.892125 5.300186 4.365442 2.819146 19 C 5.771989 4.937834 4.478635 3.859503 2.416212 20 C 4.821486 3.864679 3.151459 2.664704 1.473607 21 C 5.482979 4.793071 2.594568 1.471584 1.575784 22 C 6.617939 6.176689 3.877511 2.617060 2.673366 23 C 8.509549 8.405147 6.080013 4.785091 4.869762 24 C 8.804292 8.378188 6.028105 4.829456 4.731236 25 C 10.205241 9.648493 7.303925 6.184315 5.976766 26 C 11.287142 10.868238 8.480749 7.327899 7.197107 27 C 12.581273 12.061249 9.684803 8.579883 8.377600 28 C 12.893336 12.166356 9.862037 8.845826 8.522831 29 C 11.968811 11.099636 8.879513 7.934762 7.531345 30 C 10.602519 9.794823 7.552177 6.563736 6.195505 31 C 14.293686 13.505769 11.223639 10.244118 9.886440 32 H 1.080256 3.135912 4.463437 4.879614 5.422298 33 H 3.151330 1.080302 2.871503 4.065965 4.437515 34 H 5.152349 5.494144 4.172654 2.769287 2.226053 35 H 7.415433 6.941301 6.323551 5.350131 3.796011 36 H 5.951794 4.886126 2.755826 2.183724 2.210645 37 H 9.280432 9.327633 7.023402 5.724229 5.840819 38 H 11.211008 10.980172 8.578185 7.379270 7.366848 39 H 13.432549 13.000202 10.599309 9.473695 9.317307 40 H 12.401469 11.382190 9.266671 8.418988 7.934301 41 H 9.928861 8.985301 6.842304 5.940381 5.488170 42 H 4.143438 2.663256 1.087259 2.175778 2.899878 43 H 3.900210 3.168283 1.093419 2.118256 3.547828 16 17 18 19 20 16 C 0.000000 17 C 1.345904 0.000000 18 C 2.417774 1.455478 0.000000 19 C 2.750391 2.362484 1.343656 0.000000 20 C 2.442651 2.734786 2.362461 1.330849 0.000000 21 C 2.635993 3.725160 4.045712 3.618506 2.649904 22 C 3.091146 4.126686 4.638534 4.570661 3.877164 23 C 4.715389 5.558122 6.292848 6.600165 6.135390 24 C 4.833199 5.563432 5.987921 6.171539 5.779098 25 C 6.095703 6.652164 6.887424 7.095550 6.850813 26 C 7.171934 7.717102 8.066760 8.383992 8.157333 27 C 8.381848 8.824199 9.040610 9.358680 9.223272 28 C 8.659058 9.002869 8.993029 9.221220 9.170674 29 C 7.803055 8.120412 7.962491 8.076747 8.040034 30 C 6.487878 6.903669 6.841540 6.930299 6.796906 31 C 10.027199 10.300014 10.207054 10.439607 10.456381 32 H 5.592153 6.242512 6.927176 6.504653 5.661817 33 H 5.548984 6.162269 6.042805 4.921226 3.897008 34 H 1.082920 2.109821 3.403105 3.832885 3.431271 35 H 3.303906 2.194604 1.088168 2.161769 3.332664 36 H 3.478023 4.379309 4.359917 3.685244 2.728046 37 H 5.533091 6.318092 7.142925 7.557686 7.137896 38 H 7.223154 7.843180 8.376900 8.757507 8.467063 39 H 9.246055 9.690083 9.978963 10.354626 10.219364 40 H 8.299184 8.528972 8.189925 8.221926 8.260525 41 H 5.935212 6.325720 6.112313 6.065467 5.933577 42 H 4.309486 5.247703 5.261570 4.241032 2.942508 43 H 4.677608 5.874122 6.285173 5.516762 4.192462 21 22 23 24 25 21 C 0.000000 22 C 1.477607 0.000000 23 C 3.889086 2.423676 0.000000 24 C 3.613040 2.216693 1.368137 0.000000 25 C 4.865022 3.587667 2.539622 1.475196 0.000000 26 C 6.097839 4.721764 3.022116 2.507117 1.401267 27 C 7.283403 5.974324 4.405523 3.778613 2.422232 28 C 7.450298 6.306374 5.207137 4.267523 2.792440 29 C 6.489741 5.519185 4.953832 3.765070 2.422157 30 C 5.127891 4.132782 3.772388 2.485592 1.400366 31 C 8.831483 7.727338 6.621163 5.705750 4.230679 32 H 6.310707 7.334877 9.055745 9.473262 10.904808 33 H 5.003072 6.454010 8.788097 8.597653 9.771630 34 H 2.968209 3.072650 4.275307 4.695437 6.045495 35 H 4.850267 5.246879 6.652937 6.259971 6.973396 36 H 1.085417 2.130892 4.485766 3.909528 4.942149 37 H 4.931101 3.482434 1.080039 2.212756 2.945260 38 H 6.292683 4.840075 2.722477 2.734521 2.162342 39 H 8.227848 6.868674 5.067549 4.654382 3.406414 40 H 6.952222 6.157289 5.896737 4.634963 3.406413 41 H 4.472479 3.735355 4.039470 2.676548 2.146861 42 H 2.749095 4.142041 6.478139 6.196214 7.339328 43 H 3.078337 4.105858 6.086104 6.119557 7.390268 26 27 28 29 30 26 C 0.000000 27 C 1.385887 0.000000 28 C 2.407514 1.399950 0.000000 29 C 2.790232 2.427712 1.398878 0.000000 30 C 2.415572 2.790700 2.407874 1.387117 0.000000 31 C 3.721868 2.455523 1.438239 2.455665 3.723070 32 H 11.924750 13.246944 13.632465 12.761683 11.384762 33 H 11.049228 12.172404 12.158125 11.018155 9.769048 34 H 6.975483 8.256362 8.705642 7.992686 6.661146 35 H 8.101257 8.958786 8.830511 7.818323 6.823859 36 H 6.261062 7.325789 7.308972 6.224238 4.933635 37 H 2.912768 4.246660 5.282494 5.311348 4.312923 38 H 1.084486 2.133386 3.385683 3.874622 3.403455 39 H 2.149237 1.083995 2.156421 3.408332 3.874668 40 H 3.874328 3.408475 2.155325 1.084118 2.150488 41 H 3.394018 3.874090 3.393764 2.147754 1.083451 42 H 8.598425 9.712839 9.736491 8.652576 7.385611 43 H 8.480600 9.694036 9.944831 9.041749 7.729878 31 32 33 34 35 31 C 0.000000 32 H 15.046782 0.000000 33 H 13.448911 4.167394 0.000000 34 H 10.103576 5.547837 6.116103 0.000000 35 H 9.958956 7.967392 7.034166 4.188487 0.000000 36 H 8.628312 6.876826 4.861387 3.978731 5.091695 37 H 6.624885 9.747460 9.765428 4.964442 7.444564 38 H 4.586808 11.774558 11.259056 6.865928 8.475790 39 H 2.673767 14.058561 13.150092 9.039719 9.880482 40 H 2.674101 13.239397 11.203172 8.608733 7.980685 41 H 4.600553 10.759075 8.888915 6.259383 6.133281 42 H 11.044342 5.192803 2.564442 4.794970 6.226166 43 H 11.304928 4.807418 3.517797 4.764460 7.290827 36 37 38 39 40 36 H 0.000000 37 H 5.559106 0.000000 38 H 6.610405 2.252033 0.000000 39 H 8.324598 4.698928 2.460359 0.000000 40 H 6.546841 6.333052 4.958686 4.301186 0.000000 41 H 4.131794 4.786459 4.295710 4.958072 2.482943 42 H 2.484718 7.485963 8.827106 10.679458 8.919951 43 H 3.226447 6.967068 8.510153 10.561087 9.481774 41 42 43 41 H 0.000000 42 H 6.570900 0.000000 43 H 7.106838 1.780403 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3261859 0.0637137 0.0617974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.1782833903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.008692 -0.005490 0.004296 Rot= 1.000000 0.000124 0.000033 -0.000237 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 109. 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 3.89D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1775 1238. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22116266 A.U. after 10 cycles NFock= 10 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 0.000117815 0.000090822 0.000012863 2 9 0.000384441 0.000195949 0.000049668 3 9 0.000409220 0.000038062 -0.000071216 4 8 -0.000010986 -0.000006521 0.000449724 5 1 0.000019281 -0.000043236 -0.000494011 6 7 -0.000106563 -0.000192187 0.000747456 7 7 -0.000036233 -0.000081368 -0.000264357 8 7 -0.000005924 0.000335923 0.000562596 9 7 0.000061141 -0.000139849 -0.000262689 10 7 -0.000047888 -0.000266667 -0.000055559 11 6 -0.000099759 -0.000126911 -0.000374541 12 6 0.000208517 0.000162954 -0.000502482 13 6 0.000217647 -0.000112154 -0.000182497 14 6 -0.000247304 0.000189660 0.000136819 15 6 -0.000064938 0.000012403 -0.000097144 16 6 0.000342070 -0.000076748 0.000066237 17 6 -0.000697667 -0.000060360 -0.000144198 18 6 0.000255972 -0.000267652 0.000096185 19 6 0.000067576 0.000106890 -0.000123244 20 6 -0.000508266 -0.000029642 0.000151537 21 6 0.000068096 -0.000090698 -0.000101239 22 6 -0.000013422 0.000239543 0.000094454 23 6 -0.000053299 -0.000054160 -0.000007925 24 6 -0.000094106 -0.000079783 0.000102055 25 6 -0.000030733 -0.000225195 -0.000012192 26 6 -0.000037135 0.000108627 0.000169331 27 6 0.000109612 -0.000122747 -0.000345848 28 6 -0.000141774 -0.000084616 0.000296435 29 6 0.000043933 -0.000214365 -0.000249072 30 6 0.000004559 0.000311648 0.000190521 31 6 0.000151088 0.000471587 -0.000061290 32 1 -0.000010614 -0.000036373 -0.000033177 33 1 -0.000030773 0.000066392 -0.000003354 34 1 -0.000045290 -0.000008525 0.000080241 35 1 -0.000092357 0.000022024 -0.000001630 36 1 0.000017653 -0.000001058 0.000038338 37 1 -0.000044442 0.000014065 0.000098481 38 1 -0.000004262 -0.000061285 -0.000046042 39 1 -0.000021859 -0.000008211 0.000053734 40 1 -0.000003769 0.000061307 0.000048996 41 1 0.000001805 -0.000033410 -0.000021593 42 1 0.000000711 0.000033012 -0.000001115 43 1 -0.000031769 -0.000037148 0.000010745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747456 RMS 0.000195994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512806 RMS 0.000101359 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= -9.38D-06 DEPred=-1.24D-05 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.0454D-01 8.4907D-02 Trust test= 7.54D-01 RLast= 2.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.01034 0.01065 0.01103 0.01164 Eigenvalues --- 0.01436 0.01533 0.01574 0.01637 0.01671 Eigenvalues --- 0.01772 0.01787 0.01832 0.01925 0.02049 Eigenvalues --- 0.02091 0.02100 0.02103 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02264 0.02336 0.02381 0.02460 0.02493 Eigenvalues --- 0.02532 0.02568 0.02584 0.02670 0.02920 Eigenvalues --- 0.03081 0.04243 0.04748 0.05467 0.05877 Eigenvalues --- 0.07027 0.09192 0.09284 0.11319 0.12729 Eigenvalues --- 0.13242 0.15715 0.15897 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16048 Eigenvalues --- 0.16224 0.17887 0.18032 0.20416 0.20946 Eigenvalues --- 0.22006 0.22766 0.22926 0.23227 0.23406 Eigenvalues --- 0.23707 0.23929 0.24246 0.24493 0.24651 Eigenvalues --- 0.24884 0.24979 0.24996 0.25000 0.26144 Eigenvalues --- 0.29301 0.29743 0.30377 0.31313 0.32169 Eigenvalues --- 0.33084 0.33380 0.33890 0.34399 0.34878 Eigenvalues --- 0.35013 0.35071 0.35144 0.35221 0.35264 Eigenvalues --- 0.35356 0.35436 0.35452 0.35558 0.35628 Eigenvalues --- 0.35914 0.35939 0.36013 0.39860 0.41367 Eigenvalues --- 0.41785 0.41954 0.42493 0.45717 0.46113 Eigenvalues --- 0.46717 0.47738 0.47946 0.48646 0.49047 Eigenvalues --- 0.50037 0.50843 0.51521 0.52950 0.54491 Eigenvalues --- 0.54798 0.56548 0.57704 0.58559 0.61726 Eigenvalues --- 0.62862 0.65256 1.29459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.24172028D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83823 0.43764 0.23158 -0.28536 -0.25263 RFO-DIIS coefs: 0.03054 Iteration 1 RMS(Cart)= 0.00497496 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00001 -0.00024 0.00000 -0.00024 3.29504 R2 3.23940 0.00006 -0.00007 0.00021 0.00015 3.23954 R3 2.53590 -0.00043 0.00063 -0.00080 -0.00017 2.53573 R4 2.54893 0.00040 -0.00044 0.00074 0.00030 2.54923 R5 1.84684 0.00048 -0.00026 0.00101 0.00075 1.84759 R6 2.60692 0.00005 -0.00056 0.00026 -0.00029 2.60662 R7 2.56091 -0.00011 -0.00014 -0.00017 -0.00031 2.56059 R8 2.49852 -0.00026 0.00007 -0.00033 -0.00027 2.49826 R9 2.55113 0.00043 -0.00099 0.00114 0.00015 2.55128 R10 2.49633 -0.00004 0.00024 -0.00015 0.00009 2.49642 R11 2.53415 0.00018 -0.00012 0.00026 0.00013 2.53428 R12 2.74954 -0.00015 0.00051 -0.00082 -0.00031 2.74923 R13 2.45786 -0.00022 0.00022 -0.00037 -0.00015 2.45771 R14 2.60321 0.00016 -0.00054 0.00033 -0.00021 2.60300 R15 2.18825 -0.00014 0.00002 -0.00013 -0.00011 2.18814 R16 2.04139 0.00005 -0.00013 0.00024 0.00011 2.04150 R17 2.04148 0.00004 -0.00005 0.00017 0.00013 2.04160 R18 2.86481 0.00011 -0.00021 0.00008 -0.00013 2.86468 R19 2.05462 0.00003 0.00008 -0.00003 0.00006 2.05468 R20 2.06626 0.00001 0.00013 0.00011 0.00024 2.06650 R21 2.94175 -0.00012 0.00138 -0.00082 0.00057 2.94231 R22 2.78089 -0.00004 -0.00036 0.00011 -0.00026 2.78063 R23 2.80458 -0.00011 -0.00049 0.00002 -0.00047 2.80411 R24 2.78471 -0.00004 -0.00122 0.00072 -0.00049 2.78422 R25 2.97780 -0.00002 0.00095 0.00003 0.00098 2.97878 R26 2.54339 0.00016 -0.00006 0.00020 0.00013 2.54352 R27 2.04642 0.00003 -0.00010 0.00015 0.00005 2.04647 R28 2.75045 -0.00008 -0.00064 -0.00006 -0.00071 2.74975 R29 2.53914 0.00002 0.00085 -0.00040 0.00045 2.53959 R30 2.05634 0.00008 -0.00004 0.00021 0.00016 2.05650 R31 2.51494 -0.00009 0.00096 -0.00050 0.00046 2.51540 R32 2.79227 -0.00001 -0.00014 0.00009 -0.00006 2.79222 R33 2.05114 0.00002 0.00000 0.00012 0.00013 2.05127 R34 2.58540 -0.00006 0.00014 -0.00016 -0.00003 2.58538 R35 2.04098 0.00006 -0.00010 0.00019 0.00009 2.04107 R36 2.78772 -0.00005 0.00010 -0.00017 -0.00007 2.78765 R37 2.64801 -0.00005 -0.00005 -0.00014 -0.00018 2.64783 R38 2.64631 0.00016 -0.00045 0.00028 -0.00017 2.64614 R39 2.61895 -0.00017 0.00032 -0.00034 -0.00002 2.61893 R40 2.04938 0.00007 -0.00006 0.00023 0.00016 2.04955 R41 2.64552 0.00012 -0.00026 0.00018 -0.00008 2.64544 R42 2.04845 0.00005 -0.00007 0.00016 0.00009 2.04854 R43 2.64350 0.00002 -0.00015 0.00006 -0.00009 2.64341 R44 2.71788 -0.00005 0.00027 -0.00006 0.00021 2.71809 R45 2.62127 -0.00019 0.00040 -0.00035 0.00005 2.62132 R46 2.04869 0.00007 -0.00011 0.00021 0.00010 2.04878 R47 2.04743 -0.00000 0.00007 0.00003 0.00010 2.04753 A1 1.55321 0.00010 -0.00062 0.00051 -0.00012 1.55310 A2 1.87160 -0.00010 -0.00067 0.00034 -0.00033 1.87127 A3 1.79328 0.00049 -0.00209 0.00259 0.00051 1.79378 A4 1.79408 0.00015 -0.00113 0.00133 0.00019 1.79427 A5 1.91226 -0.00015 0.00016 -0.00029 -0.00014 1.91212 A6 2.09797 -0.00006 0.00090 -0.00075 0.00015 2.09812 A7 2.27291 0.00022 -0.00106 0.00105 -0.00001 2.27290 A8 1.94936 0.00009 -0.00036 0.00048 0.00012 1.94948 A9 2.00003 -0.00031 0.00190 -0.00226 -0.00037 1.99967 A10 2.15867 0.00016 -0.00107 0.00115 0.00008 2.15875 A11 2.12448 0.00015 -0.00083 0.00112 0.00029 2.12477 A12 1.92510 -0.00018 0.00116 -0.00136 -0.00019 1.92491 A13 2.21647 0.00008 -0.00081 0.00067 -0.00015 2.21632 A14 2.14161 0.00010 -0.00034 0.00068 0.00034 2.14194 A15 1.92651 -0.00015 0.00125 -0.00192 -0.00068 1.92584 A16 1.88703 0.00004 -0.00111 0.00098 -0.00013 1.88689 A17 1.90333 0.00006 0.00054 -0.00026 0.00028 1.90362 A18 1.96091 0.00005 -0.00096 0.00085 -0.00011 1.96080 A19 1.87506 -0.00000 0.00047 -0.00014 0.00034 1.87540 A20 1.91045 -0.00000 -0.00014 0.00047 0.00033 1.91077 A21 1.98127 -0.00005 0.00085 -0.00118 -0.00034 1.98093 A22 2.00850 -0.00001 0.00138 -0.00149 -0.00011 2.00840 A23 2.00058 0.00001 -0.00091 0.00166 0.00075 2.00133 A24 2.11763 0.00002 -0.00218 0.00154 -0.00063 2.11700 A25 2.10402 0.00004 0.00029 0.00009 0.00038 2.10440 A26 2.03725 -0.00006 0.00030 -0.00082 -0.00052 2.03673 A27 2.14858 -0.00002 -0.00063 0.00043 -0.00019 2.14839 A28 1.94343 0.00008 0.00047 0.00018 0.00064 1.94407 A29 2.07576 -0.00006 0.00028 -0.00043 -0.00015 2.07560 A30 2.10569 -0.00001 -0.00038 0.00040 0.00002 2.10572 A31 2.10022 -0.00003 -0.00068 0.00022 -0.00047 2.09975 A32 2.08465 0.00003 0.00050 -0.00006 0.00044 2.08510 A33 2.09823 -0.00000 0.00018 -0.00017 0.00002 2.09824 A34 2.11020 0.00015 -0.00084 0.00078 -0.00006 2.11014 A35 2.07419 -0.00002 -0.00022 0.00003 -0.00019 2.07401 A36 2.08172 -0.00012 0.00093 -0.00072 0.00020 2.08192 A37 2.00840 0.00018 0.00136 0.00022 0.00158 2.00998 A38 2.06904 -0.00012 -0.00047 -0.00017 -0.00064 2.06841 A39 2.18435 -0.00004 -0.00089 0.00026 -0.00063 2.18372 A40 2.16581 -0.00014 -0.00244 0.00043 -0.00202 2.16379 A41 2.06426 -0.00012 -0.00085 0.00041 -0.00045 2.06382 A42 2.13340 0.00008 -0.00060 -0.00003 -0.00063 2.13277 A43 2.07515 0.00004 0.00172 -0.00048 0.00124 2.07639 A44 2.18327 -0.00002 0.00015 0.00003 0.00018 2.18345 A45 2.03315 0.00003 0.00002 0.00034 0.00036 2.03351 A46 2.13253 -0.00001 -0.00025 -0.00012 -0.00036 2.13217 A47 1.93726 0.00003 -0.00106 0.00055 -0.00052 1.93675 A48 1.94726 -0.00001 0.00038 -0.00033 0.00004 1.94730 A49 1.99312 -0.00008 0.00065 -0.00058 0.00008 1.99320 A50 2.19305 -0.00006 -0.00011 0.00023 0.00012 2.19317 A51 2.09695 0.00014 -0.00055 0.00035 -0.00020 2.09676 A52 1.93240 -0.00012 0.00052 -0.00046 0.00006 1.93245 A53 2.10009 0.00016 -0.00080 0.00088 0.00009 2.10018 A54 2.25069 -0.00004 0.00028 -0.00042 -0.00014 2.25054 A55 1.99661 0.00001 -0.00019 0.00005 -0.00015 1.99646 A56 2.07851 0.00000 -0.00010 0.00000 -0.00010 2.07841 A57 2.20804 -0.00001 0.00029 -0.00005 0.00024 2.20828 A58 2.11653 0.00001 0.00020 0.00005 0.00024 2.11677 A59 2.08746 -0.00002 -0.00006 -0.00008 -0.00014 2.08732 A60 2.07920 0.00002 -0.00014 0.00003 -0.00011 2.07909 A61 2.10662 -0.00002 0.00008 -0.00001 0.00006 2.10669 A62 2.10064 -0.00002 0.00001 -0.00022 -0.00022 2.10042 A63 2.07589 0.00004 -0.00008 0.00024 0.00015 2.07604 A64 2.08709 0.00005 -0.00001 0.00023 0.00022 2.08731 A65 2.10256 0.00000 0.00000 0.00015 0.00015 2.10272 A66 2.09352 -0.00006 0.00001 -0.00038 -0.00038 2.09315 A67 2.09992 -0.00007 -0.00002 -0.00041 -0.00043 2.09949 A68 2.09088 0.00013 0.00008 0.00018 0.00026 2.09114 A69 2.09238 -0.00006 -0.00006 0.00023 0.00017 2.09255 A70 2.08742 0.00006 -0.00005 0.00037 0.00031 2.08773 A71 2.09314 -0.00007 0.00008 -0.00045 -0.00038 2.09277 A72 2.10263 0.00001 -0.00003 0.00009 0.00006 2.10269 A73 2.10610 -0.00004 0.00015 -0.00021 -0.00006 2.10604 A74 2.07807 -0.00002 -0.00001 -0.00024 -0.00024 2.07782 A75 2.09902 0.00006 -0.00014 0.00044 0.00030 2.09932 A76 3.14739 -0.00051 -0.00127 -0.00462 -0.00589 3.14150 A77 3.14150 0.00001 0.00010 -0.00001 0.00009 3.14159 D1 0.00907 0.00002 0.00043 0.00005 0.00048 0.00955 D2 3.13902 0.00001 -0.00020 0.00058 0.00038 3.13940 D3 -0.01048 -0.00002 -0.00034 -0.00012 -0.00045 -0.01094 D4 3.12689 -0.00001 -0.00039 0.00009 -0.00030 3.12659 D5 -0.88612 -0.00003 -0.00230 -0.00032 -0.00262 -0.88874 D6 1.66339 -0.00008 -0.00303 -0.00141 -0.00444 1.65895 D7 2.88332 -0.00005 -0.00273 -0.00113 -0.00386 2.87946 D8 -0.00690 -0.00002 -0.00051 0.00067 0.00017 -0.00673 D9 3.13419 0.00000 -0.00048 0.00052 0.00004 3.13423 D10 0.00594 0.00002 0.00097 -0.00092 0.00005 0.00599 D11 -3.13095 0.00003 -0.00019 0.00136 0.00117 -3.12978 D12 -0.00087 0.00000 0.00077 -0.00045 0.00032 -0.00056 D13 3.13219 0.00002 0.00005 0.00008 0.00013 3.13232 D14 0.00492 0.00001 -0.00015 -0.00015 -0.00030 0.00461 D15 -3.13618 -0.00001 -0.00018 -0.00001 -0.00018 -3.13636 D16 -0.00340 -0.00001 -0.00115 0.00092 -0.00024 -0.00363 D17 3.13373 -0.00003 -0.00005 -0.00125 -0.00130 3.13243 D18 -3.13533 -0.00003 -0.00035 0.00032 -0.00003 -3.13536 D19 0.00180 -0.00004 0.00076 -0.00185 -0.00109 0.00071 D20 -0.83694 0.00001 0.00335 -0.00042 0.00293 -0.83402 D21 -2.98822 0.00001 0.00448 -0.00090 0.00358 -2.98464 D22 1.21911 -0.00004 0.00498 -0.00187 0.00311 1.22221 D23 2.29412 0.00002 0.00247 0.00023 0.00270 2.29681 D24 0.14285 0.00003 0.00360 -0.00025 0.00335 0.14619 D25 -1.93301 -0.00003 0.00409 -0.00122 0.00288 -1.93014 D26 -0.00493 -0.00002 -0.00039 0.00003 -0.00036 -0.00530 D27 -3.13559 -0.00001 0.00019 -0.00046 -0.00027 -3.13585 D28 -0.00351 0.00000 0.00012 -0.00012 0.00000 -0.00351 D29 -3.13774 -0.00000 0.00059 -0.00044 0.00015 -3.13759 D30 1.19617 -0.00002 0.00358 -0.00192 0.00166 1.19783 D31 -1.31217 0.00005 0.00293 0.00048 0.00340 -1.30877 D32 -2.61425 -0.00001 0.00357 -0.00047 0.00310 -2.61114 D33 -2.97933 -0.00004 0.00238 -0.00145 0.00094 -2.97839 D34 0.79552 0.00003 0.00174 0.00095 0.00268 0.79820 D35 -0.50655 -0.00003 0.00238 0.00000 0.00238 -0.50417 D36 -0.87719 -0.00001 0.00195 -0.00044 0.00150 -0.87569 D37 2.89765 0.00006 0.00130 0.00195 0.00325 2.90090 D38 1.59558 -0.00000 0.00194 0.00100 0.00295 1.59852 D39 -0.03986 0.00006 -0.00159 0.00266 0.00106 -0.03880 D40 -2.56320 0.00003 -0.00203 0.00301 0.00098 -2.56222 D41 2.45937 -0.00002 -0.00114 0.00035 -0.00079 2.45858 D42 -0.06397 -0.00005 -0.00157 0.00070 -0.00087 -0.06484 D43 0.07391 -0.00002 -0.00217 0.00200 -0.00016 0.07375 D44 2.66486 -0.00000 -0.00090 0.00199 0.00109 2.66596 D45 -2.39199 -0.00001 -0.00279 0.00156 -0.00123 -2.39323 D46 0.19896 0.00001 -0.00153 0.00155 0.00002 0.19898 D47 -2.89363 0.00002 0.00132 0.00062 0.00194 -2.89168 D48 0.26196 0.00004 0.00115 0.00136 0.00251 0.26447 D49 -0.30041 0.00002 0.00133 0.00045 0.00178 -0.29862 D50 2.85518 0.00004 0.00116 0.00119 0.00235 2.85753 D51 2.27032 0.00005 0.00179 0.00084 0.00263 2.27295 D52 -0.85728 0.00006 0.00162 0.00158 0.00320 -0.85408 D53 0.10102 -0.00005 -0.00192 -0.00078 -0.00270 0.09832 D54 3.09181 -0.00002 -0.00008 -0.00152 -0.00160 3.09021 D55 -2.45121 -0.00003 -0.00231 -0.00013 -0.00243 -2.45364 D56 0.53959 -0.00001 -0.00047 -0.00087 -0.00133 0.53826 D57 1.27239 -0.00004 -0.00302 -0.00022 -0.00324 1.26916 D58 -2.02000 -0.00002 -0.00119 -0.00095 -0.00213 -2.02213 D59 -0.19471 -0.00000 -0.00044 -0.00065 -0.00109 -0.19580 D60 -2.55053 -0.00002 0.00059 -0.00066 -0.00007 -2.55060 D61 2.32202 0.00005 0.00036 -0.00033 0.00003 2.32205 D62 -0.03380 0.00003 0.00140 -0.00034 0.00105 -0.03275 D63 3.13738 -0.00001 0.00114 -0.00112 0.00001 3.13740 D64 -0.20401 0.00001 0.00037 -0.00062 -0.00026 -0.20427 D65 -0.01831 -0.00002 0.00131 -0.00186 -0.00055 -0.01887 D66 2.92347 0.00000 0.00054 -0.00136 -0.00082 2.92265 D67 -2.82678 0.00006 -0.00307 0.00178 -0.00131 -2.82809 D68 0.52404 -0.00000 -0.00296 0.00025 -0.00272 0.52132 D69 0.51047 0.00002 -0.00224 0.00120 -0.00106 0.50941 D70 -2.42189 -0.00005 -0.00213 -0.00033 -0.00247 -2.42436 D71 -0.27304 -0.00005 0.00308 -0.00170 0.00137 -0.27167 D72 2.64350 0.00001 0.00305 -0.00012 0.00292 2.64642 D73 2.72258 0.00004 0.00032 0.00078 0.00110 2.72368 D74 -0.26196 0.00003 -0.00158 0.00151 -0.00007 -0.26203 D75 -0.13715 0.00006 0.00335 0.00006 0.00341 -0.13374 D76 2.99216 0.00004 0.00269 0.00061 0.00330 2.99546 D77 1.18025 -0.00001 0.00382 -0.00046 0.00336 1.18361 D78 -1.97362 -0.00002 0.00317 0.00009 0.00326 -1.97037 D79 -2.75103 0.00003 0.00223 -0.00010 0.00212 -2.74891 D80 0.37828 0.00002 0.00157 0.00044 0.00201 0.38030 D81 0.01028 0.00002 0.00020 0.00016 0.00036 0.01064 D82 -3.13932 0.00002 -0.00031 0.00051 0.00020 -3.13912 D83 -3.12663 0.00000 0.00026 -0.00007 0.00019 -3.12644 D84 0.00696 0.00000 -0.00025 0.00028 0.00002 0.00699 D85 -3.01466 -0.00000 -0.00017 0.00004 -0.00012 -3.01478 D86 0.12757 0.00000 -0.00027 0.00026 -0.00001 0.12756 D87 0.13527 -0.00000 0.00037 -0.00032 0.00005 0.13532 D88 -3.00569 0.00000 0.00027 -0.00010 0.00017 -3.00552 D89 -3.13361 0.00000 -0.00004 0.00007 0.00004 -3.13358 D90 0.01724 -0.00000 0.00007 0.00002 0.00009 0.01733 D91 0.00735 -0.00000 0.00006 -0.00014 -0.00008 0.00726 D92 -3.12499 -0.00000 0.00017 -0.00020 -0.00003 -3.12502 D93 3.13518 -0.00000 0.00002 -0.00009 -0.00007 3.13511 D94 -0.00498 -0.00000 0.00007 -0.00015 -0.00008 -0.00506 D95 -0.00579 0.00000 -0.00008 0.00012 0.00005 -0.00575 D96 3.13724 0.00000 -0.00003 0.00006 0.00004 3.13727 D97 -0.00385 0.00000 -0.00005 0.00011 0.00006 -0.00379 D98 -3.14087 -0.00000 0.00004 0.00002 0.00006 -3.14081 D99 3.12861 0.00000 -0.00016 0.00016 0.00000 3.12862 D100 -0.00841 0.00000 -0.00006 0.00007 0.00000 -0.00840 D101 -0.00127 -0.00000 0.00005 -0.00005 -0.00000 -0.00127 D102 -3.14029 -0.00000 -0.00001 -0.00006 -0.00007 -3.14036 D103 3.13578 0.00000 -0.00004 0.00005 0.00000 3.13578 D104 -0.00325 0.00000 -0.00010 0.00003 -0.00007 -0.00331 D105 0.00279 0.00000 -0.00006 0.00003 -0.00003 0.00276 D106 -3.14004 -0.00000 0.00002 -0.00006 -0.00004 -3.14008 D107 -3.14137 0.00000 -0.00001 0.00004 0.00003 -3.14134 D108 -0.00101 -0.00000 0.00008 -0.00005 0.00003 -0.00099 D109 0.00079 -0.00000 0.00008 -0.00007 0.00001 0.00080 D110 3.14092 -0.00000 0.00003 -0.00000 0.00002 3.14094 D111 -3.13957 0.00000 -0.00001 0.00003 0.00002 -3.13955 D112 0.00057 0.00000 -0.00006 0.00009 0.00003 0.00060 Item Value Threshold Converged? Maximum Force 0.000513 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.027407 0.000006 NO RMS Displacement 0.004975 0.000004 NO Predicted change in Energy=-6.401563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.599814 5.320112 7.274251 2 9 0 -1.125038 7.951338 3.842042 3 9 0 3.875273 9.615342 3.838238 4 8 0 3.105004 5.629639 4.898960 5 1 0 3.264299 5.385144 3.965822 6 7 0 5.292419 7.425772 0.959744 7 7 0 4.383437 6.027301 2.472357 8 7 0 4.964489 7.076671 3.091970 9 7 0 2.044000 7.545652 8.474599 10 7 0 -0.355174 9.393980 15.464346 11 6 0 4.603270 6.283084 1.195087 12 6 0 5.497567 7.899395 2.176844 13 6 0 4.932019 7.179902 4.542767 14 6 0 3.527629 6.933079 5.057337 15 6 0 2.412641 8.010304 4.913623 16 6 0 1.052802 7.521366 4.576512 17 6 0 0.107067 8.381168 4.154651 18 6 0 0.341626 9.812229 4.274522 19 6 0 1.630652 10.187185 4.212262 20 6 0 2.656352 9.350373 4.351866 21 6 0 3.056129 7.586233 6.288693 22 6 0 2.272497 6.926826 7.353746 23 6 0 0.970325 5.538439 8.853767 24 6 0 1.306403 6.771228 9.342685 25 6 0 0.948982 7.318570 10.665092 26 6 0 0.332797 6.522453 11.639666 27 6 0 -0.006415 7.051582 12.874825 28 6 0 0.274170 8.394740 13.152200 29 6 0 0.894443 9.199156 12.190479 30 6 0 1.227899 8.659394 10.956933 31 6 0 -0.074465 8.948381 14.433131 32 1 0 4.253468 5.622811 0.414858 33 1 0 6.009319 8.813508 2.440866 34 1 0 0.822935 6.468729 4.685543 35 1 0 -0.480438 10.448118 4.597254 36 1 0 3.681185 8.379703 6.686164 37 1 0 0.392515 4.756151 9.323609 38 1 0 0.121664 5.477470 11.440330 39 1 0 -0.482379 6.432103 13.626393 40 1 0 1.110128 10.238209 12.412446 41 1 0 1.708080 9.272869 10.203901 42 1 0 5.307294 8.161931 4.820222 43 1 0 5.578315 6.408360 4.970393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111577 0.000000 3 F 5.952555 5.269919 0.000000 4 O 2.829030 4.939698 4.195746 0.000000 5 H 3.704111 5.085957 4.275997 0.977701 0.000000 6 N 7.611972 7.054616 3.884359 4.850598 4.161001 7 N 5.595253 5.993434 3.872713 2.771449 1.973645 8 N 5.647832 6.197579 2.861496 2.969310 2.552553 9 N 2.567327 5.627430 5.397502 4.193093 5.146455 10 N 9.353932 11.736774 12.373847 11.737567 12.703834 11 C 6.848671 6.527094 4.315110 4.048514 3.205637 12 C 6.915832 6.828944 2.887307 4.276222 3.809119 13 C 4.692911 6.146061 2.746715 2.422431 2.517004 14 C 3.351543 4.915394 2.966749 1.379366 1.912289 15 C 3.670202 3.696882 2.423199 2.479345 2.918067 16 C 3.524561 2.338228 3.591119 2.809651 3.134822 17 C 4.618469 1.341849 3.977774 4.136730 4.356597 18 C 5.546217 2.408539 3.565918 5.051756 5.313793 19 C 5.750229 3.567899 2.346322 4.839060 5.078301 20 C 5.089165 4.064005 1.348997 3.787408 4.030095 21 C 2.868359 4.858144 3.285272 2.400418 3.206845 22 C 1.743661 4.992488 4.706996 2.898575 3.852075 23 C 1.714292 5.943906 7.086283 4.495072 5.401650 24 C 2.543669 6.128755 6.707237 4.927970 5.887720 25 C 3.989388 7.159327 7.774592 6.383510 7.347043 26 C 4.701894 8.060393 9.109192 7.342980 8.293073 27 C 6.078190 9.146149 10.163674 8.678552 9.635607 28 C 6.764685 9.425149 10.060204 9.152889 10.118700 29 C 6.301891 8.679387 8.877978 8.413934 9.370586 30 C 4.985105 7.527239 7.654949 7.028654 7.983938 31 C 8.198605 10.689667 11.326828 10.584115 11.550263 32 H 7.361031 6.789400 5.272842 4.628843 3.693817 33 H 7.416816 7.321590 2.673899 4.961280 4.649118 34 H 2.936711 2.589251 4.464961 2.440791 2.766300 35 H 6.147373 2.686962 4.499093 6.013664 6.328939 36 H 3.746872 5.601099 3.110492 3.330006 4.067117 37 H 2.444482 6.523785 8.113609 5.262897 6.111354 38 H 4.423336 8.087538 9.434160 7.191174 8.108819 39 H 6.776560 9.922430 11.177215 9.470024 10.414430 40 H 7.129413 9.147545 9.030562 9.037197 9.976881 41 H 4.921266 7.088459 6.733178 6.585356 7.513311 42 H 5.276704 6.509692 2.264372 3.356902 3.551672 43 H 4.724459 6.970574 3.803533 2.593989 2.722279 6 7 8 9 10 6 N 0.000000 7 N 2.251658 0.000000 8 N 2.185359 1.350080 0.000000 9 N 8.187773 6.618555 6.141815 0.000000 10 N 15.689252 14.233086 13.665447 7.617672 0.000000 11 C 1.355008 1.321049 2.087683 7.818902 15.423216 12 C 1.322020 2.198488 1.341083 7.191243 14.596098 13 C 3.609486 2.432288 1.454828 4.892211 12.334401 14 C 4.488596 2.869663 2.438823 3.775457 11.377084 15 C 4.926251 3.711619 3.271394 3.610034 10.995141 16 C 5.573554 4.213411 4.207483 4.022206 11.137056 17 C 6.165070 5.163153 5.140579 4.807468 11.364360 18 C 6.418199 5.823205 5.500233 5.067158 11.219297 19 C 5.622527 5.282966 4.695192 5.031508 11.453475 20 C 4.707380 4.190249 3.476284 4.541907 11.513401 21 C 5.781386 4.330870 3.757729 2.409199 9.954776 22 C 7.088874 5.393809 5.043016 1.300564 8.875435 23 C 9.195549 7.253324 7.177591 2.307694 7.766717 24 C 9.305399 7.564587 7.248885 1.377446 6.863993 25 C 10.633471 8.976846 8.575255 2.459450 5.388970 26 C 11.809935 10.034561 9.737702 3.740695 4.831889 27 C 13.045566 11.337164 10.973366 4.879579 3.509143 28 C 13.220352 11.685456 11.177864 5.072790 2.596262 29 C 12.190836 10.801650 10.190834 4.226502 3.509659 30 C 10.862133 9.427267 8.850128 2.840497 4.833478 31 C 14.582659 13.094492 12.550550 6.477627 1.157912 32 H 2.151043 2.100906 3.128288 8.575459 16.184820 33 H 2.152552 3.226055 2.128898 7.330562 14.507059 34 H 5.896931 4.215475 4.479011 4.124040 11.230656 35 H 7.462702 6.907683 6.578735 5.461766 10.918818 36 H 6.024778 4.876795 4.032741 2.564081 9.714805 37 H 10.054360 8.030126 8.069763 3.351051 7.731569 38 H 11.848006 9.944323 9.782919 4.094913 5.635524 39 H 13.956348 12.175900 11.876780 5.844961 3.488118 40 H 12.512623 11.280589 10.569896 4.860928 3.489115 41 H 10.085320 8.801592 8.124472 2.467104 5.651900 42 H 3.930069 3.304940 2.069339 4.937951 12.119359 43 H 4.147550 2.795197 2.086120 5.105318 12.419471 11 12 13 14 15 11 C 0.000000 12 C 2.091907 0.000000 13 C 3.481281 2.536751 0.000000 14 C 4.061585 3.621003 1.515921 0.000000 15 C 4.648619 4.125412 2.678501 1.557005 0.000000 16 C 5.056996 5.065299 3.894363 2.588830 1.483869 17 C 5.777268 5.762058 4.987368 3.822571 2.455453 18 C 6.332409 5.885823 5.298378 4.364964 2.818596 19 C 5.760366 4.932539 4.477948 3.860296 2.417070 20 C 4.812900 3.861160 3.150563 2.664605 1.473346 21 C 5.480571 4.792284 2.594672 1.471448 1.576303 22 C 6.616342 6.176348 3.877977 2.617038 2.673531 23 C 8.509299 8.405435 6.080637 4.785154 4.869818 24 C 8.802896 8.377822 6.029206 4.829518 4.730292 25 C 10.203286 9.647660 7.305250 6.184249 5.974964 26 C 11.286428 10.868110 8.482397 7.328207 7.195770 27 C 12.579986 12.060655 9.686474 8.580013 8.375662 28 C 12.890801 12.165019 9.863758 8.845804 8.520270 29 C 11.964845 11.097343 8.880704 7.934134 7.528010 30 C 10.598755 9.792733 7.553207 6.563090 6.192457 31 C 14.290935 13.504240 11.225494 10.244122 9.883660 32 H 1.080314 3.136114 4.463697 4.878141 5.415501 33 H 3.151505 1.080370 2.871799 4.067028 4.437990 34 H 5.148658 5.494776 4.172616 2.769336 2.226126 35 H 7.400428 6.934761 6.322886 5.350866 3.796436 36 H 5.949620 4.885070 2.756495 2.183891 2.210783 37 H 9.280886 9.328332 7.024109 5.724424 5.841096 38 H 11.211548 10.980812 8.579870 7.379837 7.366256 39 H 13.432178 13.000187 10.601282 9.474168 9.315805 40 H 12.396540 11.379245 9.267791 8.418184 7.930477 41 H 9.923692 8.982220 6.842714 5.939065 5.484297 42 H 4.143347 2.663189 1.087288 2.175664 2.900126 43 H 3.901198 3.167589 1.093544 2.118538 3.548371 16 17 18 19 20 16 C 0.000000 17 C 1.345972 0.000000 18 C 2.417648 1.455103 0.000000 19 C 2.751941 2.363542 1.343895 0.000000 20 C 2.442766 2.734430 2.361620 1.331092 0.000000 21 C 2.636113 3.725994 4.047279 3.620567 2.650152 22 C 3.090981 4.127761 4.640628 4.572836 3.877139 23 C 4.715264 5.559498 6.295238 6.602306 6.135196 24 C 4.831503 5.562914 5.988719 6.172127 5.777770 25 C 6.092841 6.650096 6.886697 7.094551 6.848369 26 C 7.169684 7.715648 8.066476 8.383378 8.155248 27 C 8.378820 8.821684 9.039221 9.356922 9.220390 28 C 8.655141 8.999111 8.990383 9.218210 9.167001 29 C 7.798240 8.115640 7.958884 8.072804 8.035611 30 C 6.483481 6.899617 6.838795 6.927261 6.792999 31 C 10.022976 10.295720 10.203759 10.435911 10.452314 32 H 5.582843 6.227939 6.910190 6.490990 5.652037 33 H 5.549566 6.161214 6.040073 4.919102 3.896477 34 H 1.082946 2.109913 3.402879 3.834490 3.431709 35 H 3.304108 2.193933 1.088255 2.161713 3.332373 36 H 3.477898 4.379827 4.361284 3.686715 2.727898 37 H 5.533292 6.319838 7.145613 7.560092 7.137931 38 H 7.221947 7.843009 8.377787 8.758049 8.465833 39 H 9.243571 9.688147 9.978062 10.353328 10.216887 40 H 8.293756 8.523258 8.185222 8.216847 8.255423 41 H 5.929979 6.320744 6.108652 6.061494 5.928873 42 H 4.309342 5.247229 5.261096 4.241341 2.942659 43 H 4.676986 5.872986 6.284383 5.517094 4.192359 21 22 23 24 25 21 C 0.000000 22 C 1.477577 0.000000 23 C 3.888913 2.423496 0.000000 24 C 3.612845 2.216625 1.368122 0.000000 25 C 4.864626 3.587502 2.539728 1.475158 0.000000 26 C 6.097629 4.721765 3.022574 2.507173 1.401171 27 C 7.283005 5.974221 4.405965 3.778637 2.422186 28 C 7.449880 6.306358 5.207649 4.267751 2.792708 29 C 6.488875 5.518741 4.953812 3.764900 2.422062 30 C 5.127043 4.132303 3.772268 2.485383 1.400277 31 C 8.831079 7.727394 6.621827 5.706087 4.231058 32 H 6.307977 7.332999 9.055459 9.471544 10.902409 33 H 5.003329 6.454440 8.788790 8.597873 9.771373 34 H 2.967501 3.070894 4.273319 4.691932 6.040954 35 H 4.853726 5.251323 6.657894 6.263500 6.975383 36 H 1.085483 2.130943 4.485537 3.909461 4.941943 37 H 4.931016 3.482316 1.080088 2.212712 2.945373 38 H 6.292641 4.840133 2.722912 2.734507 2.162197 39 H 8.227691 6.868784 5.068229 4.654557 3.406453 40 H 6.951278 6.156850 5.896743 4.634859 3.406393 41 H 4.471111 3.734416 4.038949 2.676050 2.146675 42 H 2.748741 4.141765 6.477769 6.196278 7.339527 43 H 3.080051 4.108237 6.088590 6.123548 7.395188 26 27 28 29 30 26 C 0.000000 27 C 1.385879 0.000000 28 C 2.407625 1.399907 0.000000 29 C 2.789907 2.427334 1.398832 0.000000 30 C 2.415337 2.790502 2.408078 1.387145 0.000000 31 C 3.722155 2.455768 1.438350 2.455842 3.723388 32 H 11.923813 13.245330 13.629317 12.756902 11.380257 33 H 11.049423 12.172137 12.157301 11.016607 9.767759 34 H 6.971581 8.251780 8.700284 7.986514 6.655324 35 H 8.103564 8.959873 8.830225 7.817114 6.823742 36 H 6.260851 7.325423 7.308734 6.223738 4.933184 37 H 2.913333 4.247268 5.283129 5.311419 4.312879 38 H 1.084574 2.133543 3.385885 3.874384 3.403244 39 H 2.149363 1.084043 2.156193 3.407942 3.874518 40 H 3.874052 3.408087 2.155096 1.084168 2.150592 41 H 3.393761 3.873944 3.394065 2.148007 1.083505 42 H 8.598740 9.713136 9.736960 8.652732 7.385672 43 H 8.485734 9.699638 9.950961 9.047477 7.735110 31 32 33 34 35 31 C 0.000000 32 H 15.043351 0.000000 33 H 13.447864 4.167525 0.000000 34 H 10.097994 5.542823 6.118426 0.000000 35 H 9.957836 7.948955 7.031280 4.188330 0.000000 36 H 8.628082 6.874390 4.861167 3.977927 5.095192 37 H 6.625714 9.748020 9.766410 4.962846 7.449763 38 H 4.587216 11.775142 11.259839 6.863055 8.479242 39 H 2.673738 14.058018 13.150256 9.035706 9.881990 40 H 2.673964 13.233466 11.201083 8.602122 7.978169 41 H 4.600995 10.753013 8.886865 6.252916 6.132316 42 H 11.044902 5.192775 2.564902 4.795263 6.226893 43 H 11.311456 4.808868 3.516959 4.764286 7.291595 36 37 38 39 40 36 H 0.000000 37 H 5.558920 0.000000 38 H 6.610237 2.252592 0.000000 39 H 8.324373 4.699810 2.460704 0.000000 40 H 6.546349 6.333155 4.958498 4.300719 0.000000 41 H 4.131024 4.786060 4.295407 4.957975 2.483365 42 H 2.484632 7.485645 8.827396 10.679947 8.920146 43 H 3.229422 6.969419 8.514792 10.566878 9.487707 41 42 43 41 H 0.000000 42 H 6.570580 0.000000 43 H 7.111521 1.780734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3265588 0.0637312 0.0618162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5470662531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.006341 -0.002934 0.001792 Rot= 1.000000 0.000046 0.000037 -0.000166 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2336 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2137 1821. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22116741 A.U. after 10 cycles NFock= 10 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 0.000037806 0.000085262 0.000007426 2 9 0.000309765 0.000163972 0.000027119 3 9 0.000294887 0.000086530 -0.000002090 4 8 -0.000045979 -0.000165922 0.000261717 5 1 -0.000009026 0.000047122 -0.000185671 6 7 -0.000018795 -0.000074010 0.000472948 7 7 0.000021495 -0.000127213 -0.000233131 8 7 0.000018971 0.000295925 0.000319008 9 7 0.000082460 -0.000031977 -0.000237467 10 7 0.000003585 -0.000006429 -0.000005855 11 6 -0.000131586 -0.000140591 -0.000224359 12 6 0.000157476 0.000138412 -0.000397072 13 6 0.000263480 -0.000078403 -0.000117540 14 6 -0.000199184 0.000260333 0.000124757 15 6 -0.000021784 -0.000099746 0.000019988 16 6 0.000309372 0.000012705 0.000070005 17 6 -0.000610975 -0.000128650 -0.000151003 18 6 0.000136544 -0.000051160 0.000124390 19 6 0.000093101 -0.000068443 -0.000157046 20 6 -0.000423385 0.000057831 0.000117319 21 6 0.000037267 -0.000080237 -0.000185447 22 6 0.000029017 0.000262642 0.000038504 23 6 -0.000051892 -0.000147067 0.000031994 24 6 -0.000120430 -0.000120739 0.000083770 25 6 -0.000036971 -0.000201484 -0.000029275 26 6 -0.000065840 -0.000009363 0.000177402 27 6 0.000025564 -0.000198091 -0.000186811 28 6 -0.000030443 0.000161546 0.000176250 29 6 0.000083882 -0.000097608 -0.000257087 30 6 0.000029839 0.000387541 0.000191662 31 6 0.000028100 -0.000065334 -0.000120844 32 1 -0.000007674 -0.000016251 0.000014567 33 1 -0.000020023 -0.000006846 0.000012722 34 1 -0.000016083 0.000009485 0.000076878 35 1 -0.000068091 -0.000007534 0.000011220 36 1 0.000025410 -0.000056335 0.000003462 37 1 -0.000017872 0.000026983 0.000078129 38 1 -0.000005989 -0.000008869 -0.000008264 39 1 -0.000010387 -0.000020137 0.000011603 40 1 0.000005575 0.000037777 0.000010268 41 1 -0.000017112 -0.000026033 0.000029302 42 1 0.000033374 -0.000021975 0.000008485 43 1 -0.000097451 0.000022385 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610975 RMS 0.000150678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343403 RMS 0.000081156 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= -4.75D-06 DEPred=-6.40D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8305D-02 Trust test= 7.42D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.01025 0.01059 0.01103 0.01153 Eigenvalues --- 0.01439 0.01566 0.01574 0.01645 0.01666 Eigenvalues --- 0.01771 0.01787 0.01847 0.01918 0.02050 Eigenvalues --- 0.02091 0.02100 0.02125 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02318 0.02336 0.02381 0.02465 0.02506 Eigenvalues --- 0.02546 0.02572 0.02585 0.02779 0.02899 Eigenvalues --- 0.03427 0.04638 0.05351 0.05765 0.06618 Eigenvalues --- 0.07232 0.09183 0.09245 0.11227 0.12744 Eigenvalues --- 0.13618 0.15602 0.15746 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16052 Eigenvalues --- 0.16301 0.17849 0.18021 0.20422 0.20982 Eigenvalues --- 0.21953 0.22396 0.22920 0.23223 0.23249 Eigenvalues --- 0.23775 0.24056 0.24257 0.24494 0.24691 Eigenvalues --- 0.24880 0.24963 0.25000 0.25789 0.26488 Eigenvalues --- 0.29392 0.29793 0.30394 0.31132 0.32140 Eigenvalues --- 0.33183 0.33396 0.33858 0.34529 0.34893 Eigenvalues --- 0.35009 0.35064 0.35141 0.35209 0.35303 Eigenvalues --- 0.35360 0.35414 0.35441 0.35600 0.35629 Eigenvalues --- 0.35917 0.35943 0.36051 0.40030 0.41477 Eigenvalues --- 0.41896 0.42476 0.43963 0.45676 0.46236 Eigenvalues --- 0.46761 0.47114 0.47927 0.48712 0.49069 Eigenvalues --- 0.49601 0.50921 0.51848 0.52638 0.54351 Eigenvalues --- 0.54803 0.56626 0.57432 0.58563 0.61405 Eigenvalues --- 0.62332 0.64539 1.29566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.62142183D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34556 -0.08298 -0.12668 -0.12751 -0.04238 RFO-DIIS coefs: -0.03880 0.07280 Iteration 1 RMS(Cart)= 0.00308602 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29504 0.00004 -0.00024 0.00014 -0.00009 3.29495 R2 3.23954 0.00002 0.00021 -0.00007 0.00014 3.23968 R3 2.53573 -0.00034 -0.00031 -0.00021 -0.00052 2.53521 R4 2.54923 0.00028 0.00034 0.00020 0.00055 2.54978 R5 1.84759 0.00016 0.00110 -0.00037 0.00073 1.84832 R6 2.60662 0.00012 -0.00035 0.00032 -0.00003 2.60659 R7 2.56059 -0.00000 -0.00054 0.00027 -0.00027 2.56032 R8 2.49826 -0.00017 -0.00062 0.00021 -0.00041 2.49785 R9 2.55128 0.00033 -0.00010 0.00057 0.00047 2.55175 R10 2.49642 -0.00008 0.00020 -0.00020 -0.00001 2.49641 R11 2.53428 0.00015 0.00036 -0.00004 0.00032 2.53460 R12 2.74923 0.00003 -0.00036 0.00028 -0.00008 2.74915 R13 2.45771 -0.00014 -0.00021 -0.00003 -0.00024 2.45747 R14 2.60300 0.00025 -0.00055 0.00072 0.00017 2.60316 R15 2.18814 -0.00001 -0.00016 0.00009 -0.00008 2.18806 R16 2.04150 0.00000 0.00011 -0.00004 0.00006 2.04156 R17 2.04160 -0.00001 0.00016 -0.00010 0.00005 2.04166 R18 2.86468 0.00025 -0.00020 0.00068 0.00048 2.86516 R19 2.05468 -0.00001 0.00015 -0.00011 0.00003 2.05471 R20 2.06650 -0.00007 0.00042 -0.00040 0.00003 2.06653 R21 2.94231 0.00000 0.00055 -0.00034 0.00021 2.94253 R22 2.78063 -0.00011 -0.00003 -0.00040 -0.00043 2.78020 R23 2.80411 -0.00010 -0.00024 -0.00020 -0.00044 2.80367 R24 2.78422 0.00002 -0.00027 -0.00001 -0.00028 2.78394 R25 2.97878 -0.00013 0.00086 -0.00039 0.00047 2.97925 R26 2.54352 0.00017 0.00005 0.00022 0.00028 2.54380 R27 2.04647 0.00000 0.00005 -0.00002 0.00003 2.04650 R28 2.74975 -0.00002 -0.00056 0.00008 -0.00048 2.74926 R29 2.53959 0.00003 0.00021 0.00008 0.00029 2.53988 R30 2.05650 0.00005 0.00016 0.00003 0.00020 2.05670 R31 2.51540 -0.00010 0.00025 -0.00009 0.00016 2.51556 R32 2.79222 -0.00001 -0.00009 0.00002 -0.00007 2.79214 R33 2.05127 -0.00003 0.00022 -0.00018 0.00004 2.05131 R34 2.58538 -0.00003 -0.00001 -0.00002 -0.00003 2.58534 R35 2.04107 0.00002 0.00009 0.00001 0.00010 2.04117 R36 2.78765 -0.00002 -0.00010 0.00001 -0.00009 2.78756 R37 2.64783 0.00005 -0.00032 0.00027 -0.00005 2.64778 R38 2.64614 0.00026 -0.00044 0.00068 0.00024 2.64638 R39 2.61893 -0.00019 0.00013 -0.00039 -0.00025 2.61868 R40 2.04955 0.00001 0.00023 -0.00011 0.00012 2.04967 R41 2.64544 0.00016 -0.00027 0.00042 0.00015 2.64559 R42 2.04854 0.00002 0.00012 -0.00002 0.00010 2.04865 R43 2.64341 0.00008 -0.00017 0.00023 0.00006 2.64347 R44 2.71809 -0.00015 0.00042 -0.00052 -0.00009 2.71799 R45 2.62132 -0.00024 0.00025 -0.00052 -0.00027 2.62105 R46 2.04878 0.00004 0.00011 0.00002 0.00014 2.04892 R47 2.04753 -0.00004 0.00020 -0.00020 -0.00000 2.04752 A1 1.55310 0.00014 -0.00058 0.00078 0.00020 1.55330 A2 1.87127 -0.00013 -0.00052 -0.00028 -0.00080 1.87047 A3 1.79378 0.00031 -0.00033 0.00117 0.00084 1.79462 A4 1.79427 0.00012 -0.00036 0.00081 0.00045 1.79472 A5 1.91212 -0.00012 -0.00026 -0.00010 -0.00036 1.91176 A6 2.09812 -0.00009 0.00014 -0.00018 -0.00004 2.09808 A7 2.27290 0.00021 0.00012 0.00030 0.00041 2.27332 A8 1.94948 0.00003 0.00005 0.00008 0.00014 1.94962 A9 1.99967 -0.00020 0.00055 -0.00121 -0.00066 1.99900 A10 2.15875 0.00012 -0.00052 0.00087 0.00036 2.15911 A11 2.12477 0.00007 -0.00003 0.00034 0.00031 2.12508 A12 1.92491 -0.00011 0.00041 -0.00067 -0.00026 1.92464 A13 2.21632 0.00007 -0.00066 0.00070 0.00003 2.21635 A14 2.14194 0.00004 0.00025 -0.00002 0.00023 2.14218 A15 1.92584 0.00003 -0.00018 0.00015 -0.00003 1.92580 A16 1.88689 0.00001 -0.00031 0.00028 -0.00002 1.88687 A17 1.90362 -0.00000 0.00002 0.00011 0.00013 1.90375 A18 1.96080 0.00004 -0.00041 0.00052 0.00011 1.96091 A19 1.87540 -0.00008 0.00045 -0.00081 -0.00036 1.87504 A20 1.91077 0.00001 0.00045 -0.00027 0.00018 1.91095 A21 1.98093 -0.00006 -0.00063 0.00026 -0.00037 1.98056 A22 2.00840 -0.00006 0.00073 -0.00066 0.00007 2.00847 A23 2.00133 -0.00007 0.00042 -0.00067 -0.00025 2.00108 A24 2.11700 0.00013 -0.00070 0.00061 -0.00009 2.11691 A25 2.10440 0.00012 0.00045 0.00026 0.00072 2.10512 A26 2.03673 -0.00009 -0.00043 -0.00028 -0.00070 2.03603 A27 2.14839 0.00009 -0.00016 0.00023 0.00007 2.14846 A28 1.94407 0.00002 0.00060 0.00002 0.00062 1.94468 A29 2.07560 -0.00007 0.00008 -0.00018 -0.00010 2.07551 A30 2.10572 0.00005 -0.00034 0.00021 -0.00013 2.10558 A31 2.09975 0.00006 -0.00051 0.00048 -0.00003 2.09972 A32 2.08510 -0.00004 0.00054 -0.00042 0.00012 2.08522 A33 2.09824 -0.00002 -0.00004 -0.00006 -0.00010 2.09814 A34 2.11014 0.00015 -0.00020 0.00055 0.00035 2.11049 A35 2.07401 -0.00000 -0.00021 0.00009 -0.00012 2.07388 A36 2.08192 -0.00014 0.00027 -0.00048 -0.00022 2.08170 A37 2.00998 0.00007 0.00145 -0.00024 0.00121 2.01119 A38 2.06841 -0.00008 -0.00066 -0.00002 -0.00067 2.06773 A39 2.18372 0.00002 -0.00081 0.00052 -0.00028 2.18344 A40 2.16379 0.00000 -0.00165 0.00044 -0.00121 2.16258 A41 2.06382 -0.00001 -0.00041 -0.00004 -0.00045 2.06336 A42 2.13277 0.00002 -0.00049 0.00025 -0.00024 2.13252 A43 2.07639 -0.00000 0.00102 -0.00010 0.00092 2.07731 A44 2.18345 -0.00012 0.00027 -0.00059 -0.00032 2.18314 A45 2.03351 0.00006 0.00058 -0.00035 0.00023 2.03374 A46 2.13217 -0.00011 0.00006 -0.00049 -0.00043 2.13174 A47 1.93675 0.00007 -0.00076 0.00078 0.00002 1.93677 A48 1.94730 0.00005 -0.00027 0.00053 0.00026 1.94756 A49 1.99320 -0.00008 0.00045 -0.00059 -0.00014 1.99306 A50 2.19317 -0.00013 0.00014 -0.00045 -0.00030 2.19287 A51 2.09676 0.00022 -0.00059 0.00103 0.00044 2.09720 A52 1.93245 -0.00013 0.00046 -0.00070 -0.00024 1.93221 A53 2.10018 0.00015 -0.00013 0.00067 0.00054 2.10072 A54 2.25054 -0.00002 -0.00032 0.00003 -0.00029 2.25025 A55 1.99646 0.00005 -0.00037 0.00043 0.00005 1.99651 A56 2.07841 0.00003 -0.00023 0.00020 -0.00003 2.07838 A57 2.20828 -0.00007 0.00060 -0.00062 -0.00002 2.20826 A58 2.11677 -0.00006 0.00054 -0.00052 0.00002 2.11680 A59 2.08732 0.00001 -0.00024 0.00016 -0.00008 2.08724 A60 2.07909 0.00005 -0.00030 0.00035 0.00005 2.07914 A61 2.10669 -0.00003 0.00020 -0.00022 -0.00002 2.10666 A62 2.10042 0.00001 -0.00039 0.00026 -0.00012 2.10030 A63 2.07604 0.00002 0.00019 -0.00004 0.00015 2.07619 A64 2.08731 -0.00001 0.00037 -0.00024 0.00013 2.08744 A65 2.10272 -0.00000 0.00031 -0.00021 0.00010 2.10282 A66 2.09315 0.00001 -0.00068 0.00045 -0.00023 2.09292 A67 2.09949 0.00003 -0.00080 0.00058 -0.00022 2.09927 A68 2.09114 -0.00003 0.00034 -0.00029 0.00005 2.09120 A69 2.09255 -0.00000 0.00046 -0.00029 0.00017 2.09272 A70 2.08773 -0.00000 0.00057 -0.00035 0.00022 2.08795 A71 2.09277 -0.00000 -0.00068 0.00041 -0.00027 2.09249 A72 2.10269 0.00000 0.00011 -0.00006 0.00005 2.10274 A73 2.10604 -0.00004 -0.00004 -0.00011 -0.00016 2.10588 A74 2.07782 0.00002 -0.00051 0.00039 -0.00013 2.07770 A75 2.09932 0.00002 0.00056 -0.00027 0.00029 2.09960 A76 3.14150 0.00000 -0.00020 0.00001 -0.00019 3.14130 A77 3.14159 0.00000 -0.00001 0.00013 0.00012 3.14170 D1 0.00955 -0.00001 0.00014 -0.00007 0.00007 0.00961 D2 3.13940 -0.00002 0.00028 -0.00075 -0.00047 3.13893 D3 -0.01094 0.00001 -0.00014 0.00019 0.00005 -0.01089 D4 3.12659 0.00000 -0.00034 0.00031 -0.00004 3.12655 D5 -0.88874 -0.00005 -0.00221 -0.00079 -0.00300 -0.89174 D6 1.65895 0.00001 -0.00335 -0.00026 -0.00361 1.65534 D7 2.87946 -0.00008 -0.00272 -0.00070 -0.00341 2.87605 D8 -0.00673 -0.00003 0.00015 -0.00077 -0.00063 -0.00736 D9 3.13423 0.00000 -0.00005 0.00023 0.00017 3.13440 D10 0.00599 0.00001 0.00011 0.00021 0.00032 0.00631 D11 -3.12978 0.00001 0.00180 -0.00101 0.00080 -3.12899 D12 -0.00056 -0.00002 0.00038 -0.00080 -0.00042 -0.00098 D13 3.13232 0.00001 0.00001 0.00073 0.00074 3.13306 D14 0.00461 0.00003 -0.00033 0.00098 0.00065 0.00527 D15 -3.13636 -0.00000 -0.00013 0.00001 -0.00013 -3.13649 D16 -0.00363 0.00001 -0.00033 0.00038 0.00006 -0.00358 D17 3.13243 0.00001 -0.00193 0.00154 -0.00039 3.13204 D18 -3.13536 -0.00003 0.00010 -0.00135 -0.00125 -3.13661 D19 0.00071 -0.00003 -0.00151 -0.00019 -0.00170 -0.00100 D20 -0.83402 0.00003 0.00237 -0.00133 0.00104 -0.83298 D21 -2.98464 -0.00004 0.00320 -0.00226 0.00094 -2.98370 D22 1.22221 -0.00005 0.00283 -0.00216 0.00067 1.22288 D23 2.29681 0.00007 0.00191 0.00056 0.00247 2.29929 D24 0.14619 0.00000 0.00274 -0.00037 0.00237 0.14856 D25 -1.93014 -0.00001 0.00236 -0.00027 0.00210 -1.92804 D26 -0.00530 0.00000 -0.00010 -0.00006 -0.00016 -0.00545 D27 -3.13585 0.00001 -0.00024 0.00058 0.00035 -3.13551 D28 -0.00351 0.00000 -0.00001 0.00021 0.00020 -0.00331 D29 -3.13759 -0.00000 0.00019 -0.00019 0.00000 -3.13759 D30 1.19783 -0.00004 0.00126 -0.00017 0.00109 1.19891 D31 -1.30877 -0.00001 0.00194 -0.00025 0.00169 -1.30708 D32 -2.61114 -0.00009 0.00175 -0.00064 0.00111 -2.61003 D33 -2.97839 0.00002 0.00046 0.00065 0.00111 -2.97727 D34 0.79820 0.00004 0.00115 0.00057 0.00172 0.79992 D35 -0.50417 -0.00003 0.00096 0.00018 0.00114 -0.50303 D36 -0.87569 -0.00000 0.00107 0.00009 0.00116 -0.87453 D37 2.90090 0.00002 0.00176 0.00001 0.00177 2.90266 D38 1.59852 -0.00005 0.00157 -0.00038 0.00119 1.59971 D39 -0.03880 -0.00002 0.00002 -0.00043 -0.00042 -0.03921 D40 -2.56222 -0.00005 -0.00021 -0.00038 -0.00059 -2.56281 D41 2.45858 -0.00004 -0.00114 -0.00004 -0.00118 2.45740 D42 -0.06484 -0.00007 -0.00137 0.00002 -0.00135 -0.06619 D43 0.07375 -0.00002 -0.00075 0.00009 -0.00066 0.07309 D44 2.66596 -0.00002 0.00041 -0.00061 -0.00020 2.66576 D45 -2.39323 0.00003 -0.00088 0.00024 -0.00065 -2.39387 D46 0.19898 0.00003 0.00028 -0.00047 -0.00019 0.19879 D47 -2.89168 -0.00003 0.00169 0.00060 0.00229 -2.88940 D48 0.26447 -0.00002 0.00228 0.00059 0.00287 0.26734 D49 -0.29862 0.00004 0.00168 0.00064 0.00232 -0.29631 D50 2.85753 0.00005 0.00227 0.00063 0.00290 2.86043 D51 2.27295 0.00005 0.00214 0.00078 0.00291 2.27586 D52 -0.85408 0.00006 0.00273 0.00077 0.00349 -0.85059 D53 0.09832 -0.00007 -0.00211 -0.00213 -0.00424 0.09407 D54 3.09021 -0.00004 -0.00127 -0.00132 -0.00259 3.08762 D55 -2.45364 -0.00007 -0.00203 -0.00198 -0.00401 -2.45765 D56 0.53826 -0.00004 -0.00119 -0.00117 -0.00236 0.53590 D57 1.26916 -0.00004 -0.00266 -0.00197 -0.00463 1.26452 D58 -2.02213 -0.00000 -0.00182 -0.00117 -0.00299 -2.02512 D59 -0.19580 0.00000 -0.00102 0.00030 -0.00072 -0.19652 D60 -2.55060 -0.00003 0.00032 -0.00101 -0.00068 -2.55128 D61 2.32205 0.00000 -0.00019 0.00037 0.00018 2.32223 D62 -0.03275 -0.00003 0.00115 -0.00094 0.00021 -0.03254 D63 3.13740 -0.00002 0.00075 -0.00148 -0.00073 3.13667 D64 -0.20427 -0.00001 -0.00014 -0.00055 -0.00069 -0.20496 D65 -0.01887 -0.00003 0.00016 -0.00148 -0.00131 -0.02018 D66 2.92265 -0.00002 -0.00073 -0.00054 -0.00127 2.92138 D67 -2.82809 0.00004 -0.00215 0.00169 -0.00046 -2.82855 D68 0.52132 -0.00000 -0.00206 0.00040 -0.00167 0.51966 D69 0.50941 0.00001 -0.00128 0.00072 -0.00056 0.50886 D70 -2.42436 -0.00003 -0.00119 -0.00057 -0.00176 -2.42612 D71 -0.27167 -0.00005 0.00170 -0.00138 0.00031 -0.27136 D72 2.64642 -0.00002 0.00165 -0.00007 0.00158 2.64799 D73 2.72368 0.00007 0.00053 0.00237 0.00290 2.72658 D74 -0.26203 0.00003 -0.00036 0.00155 0.00119 -0.26084 D75 -0.13374 0.00003 0.00287 0.00014 0.00301 -0.13073 D76 2.99546 0.00003 0.00303 -0.00058 0.00245 2.99791 D77 1.18361 -0.00002 0.00308 -0.00038 0.00270 1.18632 D78 -1.97037 -0.00003 0.00324 -0.00110 0.00214 -1.96823 D79 -2.74891 0.00003 0.00154 0.00103 0.00257 -2.74634 D80 0.38030 0.00002 0.00170 0.00031 0.00201 0.38230 D81 0.01064 -0.00001 0.00012 -0.00027 -0.00015 0.01049 D82 -3.13912 -0.00000 -0.00011 0.00018 0.00006 -3.13906 D83 -3.12644 -0.00001 0.00035 -0.00040 -0.00006 -3.12650 D84 0.00699 0.00000 0.00012 0.00004 0.00016 0.00714 D85 -3.01478 0.00000 -0.00008 0.00006 -0.00003 -3.01481 D86 0.12756 0.00000 -0.00004 0.00016 0.00013 0.12769 D87 0.13532 -0.00001 0.00015 -0.00040 -0.00025 0.13507 D88 -3.00552 -0.00000 0.00020 -0.00030 -0.00010 -3.00562 D89 -3.13358 0.00000 -0.00005 0.00014 0.00009 -3.13349 D90 0.01733 -0.00000 0.00014 -0.00012 0.00002 0.01735 D91 0.00726 -0.00000 -0.00010 0.00004 -0.00006 0.00720 D92 -3.12502 -0.00000 0.00009 -0.00023 -0.00013 -3.12515 D93 3.13511 -0.00000 -0.00000 -0.00010 -0.00010 3.13501 D94 -0.00506 -0.00000 -0.00002 -0.00010 -0.00012 -0.00518 D95 -0.00575 0.00000 0.00004 0.00001 0.00005 -0.00570 D96 3.13727 -0.00000 0.00002 0.00000 0.00002 3.13729 D97 -0.00379 0.00000 0.00005 0.00002 0.00007 -0.00373 D98 -3.14081 -0.00000 0.00014 -0.00016 -0.00001 -3.14082 D99 3.12862 0.00000 -0.00014 0.00028 0.00013 3.12875 D100 -0.00840 0.00000 -0.00005 0.00010 0.00006 -0.00835 D101 -0.00127 -0.00000 0.00005 -0.00011 -0.00006 -0.00132 D102 -3.14036 -0.00000 -0.00005 -0.00003 -0.00008 -3.14043 D103 3.13578 0.00000 -0.00004 0.00006 0.00002 3.13580 D104 -0.00331 0.00000 -0.00014 0.00014 0.00000 -0.00331 D105 0.00276 0.00000 -0.00011 0.00015 0.00004 0.00280 D106 -3.14008 -0.00000 -0.00006 0.00003 -0.00003 -3.14011 D107 -3.14134 0.00000 -0.00001 0.00007 0.00006 -3.14127 D108 -0.00099 -0.00000 0.00004 -0.00005 -0.00001 -0.00100 D109 0.00080 -0.00000 0.00006 -0.00010 -0.00004 0.00075 D110 3.14094 -0.00000 0.00008 -0.00009 -0.00002 3.14093 D111 -3.13955 0.00000 0.00001 0.00002 0.00004 -3.13951 D112 0.00060 0.00000 0.00003 0.00003 0.00006 0.00066 Item Value Threshold Converged? Maximum Force 0.000343 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.016583 0.000006 NO RMS Displacement 0.003086 0.000004 NO Predicted change in Energy=-3.348439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604939 5.319048 7.276128 2 9 0 -1.122856 7.951727 3.842005 3 9 0 3.878886 9.616687 3.844296 4 8 0 3.105239 5.629870 4.900434 5 1 0 3.260910 5.386855 3.965892 6 7 0 5.289360 7.425149 0.958276 7 7 0 4.378121 6.029116 2.470882 8 7 0 4.962578 7.076870 3.090568 9 7 0 2.045084 7.545696 8.475357 10 7 0 -0.360617 9.394382 15.462702 11 6 0 4.596954 6.284553 1.193374 12 6 0 5.497119 7.898299 2.174883 13 6 0 4.932685 7.178849 4.541467 14 6 0 3.528636 6.933111 5.058242 15 6 0 2.414057 8.011021 4.915273 16 6 0 1.054346 7.521946 4.578868 17 6 0 0.108960 8.381324 4.154898 18 6 0 0.343928 9.812228 4.272743 19 6 0 1.632891 10.188140 4.211683 20 6 0 2.658088 9.351007 4.353843 21 6 0 3.058590 7.586212 6.289909 22 6 0 2.275072 6.926805 7.354993 23 6 0 0.974209 5.537019 8.855281 24 6 0 1.308118 6.770635 9.343550 25 6 0 0.949304 7.318188 10.665440 26 6 0 0.333761 6.521795 11.640152 27 6 0 -0.006825 7.051164 12.874680 28 6 0 0.271563 8.394977 13.151503 29 6 0 0.891196 9.199593 12.189493 30 6 0 1.226119 8.659741 10.956544 31 6 0 -0.078652 8.948836 14.431853 32 1 0 4.244692 5.625422 0.413239 33 1 0 6.011352 8.811246 2.438231 34 1 0 0.823780 6.469722 4.690521 35 1 0 -0.479107 10.448595 4.592392 36 1 0 3.684247 8.379341 6.687172 37 1 0 0.397297 4.754294 9.325617 38 1 0 0.124222 5.476354 11.441182 39 1 0 -0.482333 6.431539 13.626493 40 1 0 1.105130 10.239165 12.411075 41 1 0 1.705799 9.273300 10.203265 42 1 0 5.309650 8.160189 4.819140 43 1 0 5.578506 6.405989 4.967461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115179 0.000000 3 F 5.951303 5.271577 0.000000 4 O 2.826912 4.938429 4.196268 0.000000 5 H 3.701959 5.080484 4.276466 0.978090 0.000000 6 N 7.610905 7.050510 3.888623 4.851188 4.161131 7 N 5.593311 5.986415 3.873779 2.771705 1.973757 8 N 5.646467 6.193750 2.862370 2.969702 2.553041 9 N 2.567069 5.627491 5.394308 4.192182 5.145299 10 N 9.353703 11.734686 12.369728 11.736491 12.702456 11 C 6.847207 6.520041 4.318116 4.049212 3.205890 12 C 6.915512 6.826874 2.891103 4.277323 3.809947 13 C 4.691601 6.144604 2.745832 2.422344 2.517411 14 C 3.350348 4.914589 2.966129 1.379350 1.912019 15 C 3.670835 3.696643 2.422990 2.479482 2.916287 16 C 3.525780 2.338351 3.592432 2.808829 3.131019 17 C 4.621424 1.341575 3.979315 4.135700 4.351707 18 C 5.549697 2.407997 3.566193 5.050837 5.309130 19 C 5.753230 3.568241 2.346492 4.839423 5.075746 20 C 5.089751 4.063927 1.349286 3.787554 4.028449 21 C 2.868058 4.859045 3.282795 2.400018 3.206113 22 C 1.743611 4.993742 4.704538 2.897598 3.850886 23 C 1.714367 5.946548 7.084547 4.493409 5.399785 24 C 2.543509 6.129568 6.704525 4.926689 5.886208 25 C 3.989217 7.159223 7.771329 6.382301 7.345578 26 C 4.701829 8.060864 9.106132 7.341690 8.291596 27 C 6.077976 9.145805 10.160142 8.677189 9.634029 28 C 6.764559 9.423780 10.056314 9.151812 10.117334 29 C 6.301524 8.677219 8.873701 8.412804 9.369105 30 C 4.984897 7.525665 7.650947 7.027636 7.982567 31 C 8.198429 10.687818 11.322742 10.583035 11.548884 32 H 7.359443 6.780760 5.275999 4.629610 3.694060 33 H 7.417356 7.321630 2.678276 4.962770 4.650283 34 H 2.935919 2.589538 4.466897 2.440179 2.763565 35 H 6.152880 2.685486 4.499314 6.013529 6.324669 36 H 3.746436 5.602327 3.106582 3.329755 4.066885 37 H 2.444944 6.527208 8.112288 5.261352 6.109588 38 H 4.423228 8.088891 9.431465 7.189674 8.107206 39 H 6.776539 9.922573 11.173933 9.468762 10.412994 40 H 7.129168 9.144684 9.026123 9.036357 9.975641 41 H 4.920815 7.086147 6.728797 6.584302 7.511834 42 H 5.275771 6.509637 2.262475 3.356866 3.552007 43 H 4.722354 6.968803 3.802472 2.593049 2.722688 6 7 8 9 10 6 N 0.000000 7 N 2.251054 0.000000 8 N 2.185122 1.350329 0.000000 9 N 8.188185 6.617915 6.142273 0.000000 10 N 15.690077 14.232640 13.666637 7.617613 0.000000 11 C 1.354865 1.321046 2.088251 7.818555 15.422784 12 C 1.321805 2.198549 1.341253 7.192833 14.598544 13 C 3.609313 2.432437 1.454786 4.893700 12.336977 14 C 4.489095 2.869366 2.438974 3.775297 11.377036 15 C 4.926301 3.709520 3.270649 3.609275 10.993670 16 C 5.572558 4.209469 4.205640 4.020542 11.134002 17 C 6.161916 5.156989 5.137315 4.807621 11.362801 18 C 6.414136 5.816644 5.496512 5.068833 11.219901 19 C 5.620368 5.278651 4.692943 5.033024 11.453801 20 C 4.707696 4.187961 3.475375 4.541123 11.511786 21 C 5.781746 4.330205 3.757710 2.409361 9.954928 22 C 7.088884 5.392884 5.042869 1.300438 8.875289 23 C 9.195013 7.251850 7.177057 2.307791 7.766533 24 C 9.305456 7.563619 7.249044 1.377534 6.863873 25 C 10.633747 8.976039 8.575738 2.459463 5.388896 26 C 11.810017 10.033698 9.738041 3.740712 4.831751 27 C 13.045694 11.336284 10.973808 4.879440 3.509089 28 C 13.220955 11.684895 11.178794 5.072770 2.596171 29 C 12.191502 10.801017 10.191787 4.226302 3.509826 30 C 10.862758 9.426652 8.850999 2.840438 4.833518 31 C 14.583362 13.093984 12.551613 6.477569 1.157872 32 H 2.151143 2.101111 3.128922 8.574583 16.183333 33 H 2.152395 3.226260 2.129209 7.333470 14.511336 34 H 5.897788 4.213582 4.478630 4.119987 11.224809 35 H 7.458099 6.901106 6.575404 5.465874 10.921953 36 H 6.025539 4.876691 4.033127 2.565039 9.716027 37 H 10.053763 8.028669 8.069200 3.351130 7.731021 38 H 11.847691 9.943213 9.782847 4.094876 5.635481 39 H 13.956484 12.175123 11.877257 5.844946 3.487825 40 H 12.513715 11.280266 10.571275 4.860881 3.489198 41 H 10.086000 8.800897 8.125354 2.466859 5.652116 42 H 3.930263 3.305077 2.069299 4.939930 12.122730 43 H 4.146790 2.795687 2.086187 5.107772 12.423919 11 12 13 14 15 11 C 0.000000 12 C 2.092327 0.000000 13 C 3.481696 2.537108 0.000000 14 C 4.061912 3.622191 1.516178 0.000000 15 C 4.647393 4.126465 2.678755 1.557118 0.000000 16 C 5.053987 5.065473 3.893665 2.588173 1.483637 17 C 5.771409 5.760732 4.986352 3.821981 2.455355 18 C 6.325760 5.883835 5.297508 4.364480 2.818266 19 C 5.756201 4.931955 4.478083 3.860793 2.417666 20 C 4.811539 3.862424 3.150756 2.664630 1.473200 21 C 5.480470 4.793460 2.595231 1.471220 1.576550 22 C 6.615827 6.177291 3.878448 2.616587 2.673401 23 C 8.508108 8.405955 6.080635 4.784525 4.870063 24 C 8.802163 8.379090 6.030267 4.829179 4.729830 25 C 10.202636 9.649285 7.306831 6.184004 5.974106 26 C 11.285666 10.869515 8.483699 7.327889 7.195097 27 C 12.579164 12.062201 9.688008 8.579634 8.374614 28 C 12.890297 12.167141 9.865989 8.845703 8.518990 29 C 11.964310 11.099563 8.883092 7.933963 7.526359 30 C 10.598280 9.794836 7.555454 6.562987 6.191041 31 C 14.290452 13.506523 11.227915 10.244035 9.882226 32 H 1.080348 3.136548 4.464161 4.878405 5.413928 33 H 3.151884 1.080398 2.872603 4.068872 4.440341 34 H 5.147928 5.496305 4.172311 2.768790 2.226005 35 H 7.393170 6.932794 6.323078 5.351415 3.796896 36 H 5.950040 4.886579 2.757503 2.183851 2.211033 37 H 9.279665 9.328770 7.023980 5.723899 5.841637 38 H 11.210534 10.981718 8.580552 7.379302 7.365824 39 H 13.431426 13.001716 10.602763 9.473879 9.314999 40 H 12.396314 11.381952 9.270730 8.418285 7.928743 41 H 9.923181 8.984412 6.845106 5.938896 5.482503 42 H 4.143926 2.663800 1.087306 2.175982 2.901026 43 H 3.901528 3.167350 1.093558 2.118506 3.548604 16 17 18 19 20 16 C 0.000000 17 C 1.346119 0.000000 18 C 2.417395 1.454848 0.000000 19 C 2.752841 2.364356 1.344048 0.000000 20 C 2.442968 2.734579 2.361068 1.331176 0.000000 21 C 2.636055 3.727036 4.048888 3.622385 2.650143 22 C 3.090507 4.128956 4.642763 4.574833 3.876901 23 C 4.715301 5.561684 6.298755 6.605285 6.135544 24 C 4.830224 5.563669 5.991163 6.174211 5.777362 25 C 6.090887 6.650082 6.888635 7.096118 6.847522 26 C 7.168074 7.716049 8.068815 8.385224 8.154584 27 C 8.376647 8.821413 9.041007 9.358248 9.219311 28 C 8.652457 8.998085 8.991453 9.218950 9.165605 29 C 7.795045 8.113949 7.959256 8.072966 8.033819 30 C 6.480651 6.898402 6.839567 6.927815 6.791469 31 C 10.020031 10.294323 10.204486 10.436337 10.450731 32 H 5.579209 6.220875 6.902251 6.485991 5.650279 33 H 5.551264 6.161981 6.040455 4.920557 3.899396 34 H 1.082960 2.109996 3.402520 3.835438 3.432178 35 H 3.304078 2.193361 1.088359 2.161785 3.332206 36 H 3.477996 4.381221 4.363527 3.688883 2.727922 37 H 5.533827 6.322564 7.149621 7.563445 7.138591 38 H 7.220868 7.844043 8.380608 8.760289 8.465447 39 H 9.241747 9.688261 9.980201 10.354945 10.216045 40 H 8.290315 8.521055 8.184995 8.216517 8.253453 41 H 5.926675 6.318882 6.108701 6.061461 5.926941 42 H 4.309606 5.247600 5.261766 4.242658 2.943693 43 H 4.675938 5.871810 6.283782 5.517585 4.192672 21 22 23 24 25 21 C 0.000000 22 C 1.477539 0.000000 23 C 3.889083 2.423760 0.000000 24 C 3.613038 2.216698 1.368104 0.000000 25 C 4.864791 3.587465 2.539657 1.475112 0.000000 26 C 6.097768 4.721791 3.022493 2.507125 1.401142 27 C 7.283011 5.974066 4.405749 3.778445 2.422029 28 C 7.450040 6.306276 5.207606 4.267721 2.792726 29 C 6.488889 5.518430 4.953615 3.764711 2.421940 30 C 5.127172 4.132135 3.772288 2.485397 1.400404 31 C 8.831211 7.727262 6.621719 5.706007 4.231025 32 H 6.307676 7.332185 9.053836 9.470239 10.901039 33 H 5.005491 6.456427 8.790444 8.600461 9.774483 34 H 2.966306 3.068320 4.270572 4.687836 6.036167 35 H 4.856964 5.255518 6.663927 6.268577 6.980094 36 H 1.085504 2.131108 4.485956 3.910278 4.942932 37 H 4.931304 3.482700 1.080140 2.212589 2.945063 38 H 6.292665 4.840135 2.722690 2.734380 2.162149 39 H 8.227811 6.868791 5.068150 4.654493 3.406401 40 H 6.951463 6.156660 5.896693 4.634826 3.406410 41 H 4.471092 3.734002 4.038822 2.675929 2.146708 42 H 2.749524 4.142517 6.478233 6.197855 7.341717 43 H 3.080872 4.109043 6.088498 6.125303 7.397877 26 27 28 29 30 26 C 0.000000 27 C 1.385745 0.000000 28 C 2.407668 1.399987 0.000000 29 C 2.789823 2.427276 1.398862 0.000000 30 C 2.415458 2.790505 2.408137 1.387002 0.000000 31 C 3.722124 2.455831 1.438299 2.455945 3.723409 32 H 11.922350 13.243702 13.627896 12.755421 11.378934 33 H 11.052238 12.175213 12.161112 11.020613 9.771543 34 H 6.967080 8.246723 8.694813 7.980684 6.649895 35 H 8.108726 8.964479 8.833982 7.820082 6.827168 36 H 6.261649 7.326208 7.309873 6.224908 4.934426 37 H 2.912932 4.246737 5.282783 5.310970 4.312701 38 H 1.084639 2.133569 3.386040 3.874368 3.403382 39 H 2.149350 1.084097 2.156169 3.407884 3.874574 40 H 3.874039 3.408038 2.155017 1.084241 2.150553 41 H 3.393806 3.873942 3.394200 2.148048 1.083502 42 H 8.600582 9.715274 9.739903 8.655934 7.388674 43 H 8.487966 9.702385 9.954811 9.051676 7.738979 31 32 33 34 35 31 C 0.000000 32 H 15.041872 0.000000 33 H 13.451916 4.167872 0.000000 34 H 10.092271 5.541716 6.120985 0.000000 35 H 9.961157 7.939936 7.031883 4.187908 0.000000 36 H 8.629242 6.874619 4.863687 3.976875 5.099356 37 H 6.625282 9.746373 9.767935 4.960715 7.456310 38 H 4.587309 11.773530 11.262013 6.859124 8.484875 39 H 2.673639 14.056481 13.153257 9.031002 9.886948 40 H 2.673917 13.232215 11.205694 8.596209 7.980318 41 H 4.601141 10.751632 8.890840 6.247268 6.134903 42 H 11.048077 5.193375 2.566123 4.795545 6.228798 43 H 11.315663 4.809291 3.517047 4.763212 7.292326 36 37 38 39 40 36 H 0.000000 37 H 5.559353 0.000000 38 H 6.610728 2.252012 0.000000 39 H 8.325173 4.699408 2.460868 0.000000 40 H 6.547813 6.332842 4.958553 4.300617 0.000000 41 H 4.132352 4.785798 4.295419 4.958026 2.483570 42 H 2.485860 7.485965 8.828537 10.681983 8.923990 43 H 3.231059 6.968970 8.516014 10.569450 9.492719 41 42 43 41 H 0.000000 42 H 6.573854 0.000000 43 H 7.115685 1.780871 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267334 0.0637382 0.0618161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.6216165444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.003413 -0.000541 0.000426 Rot= 1.000000 0.000006 0.000039 -0.000065 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3314 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2489 1739. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117103 A.U. after 9 cycles NFock= 9 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 -0.000051557 -0.000042944 0.000035841 2 9 0.000142661 0.000060553 0.000017870 3 9 0.000109497 0.000033647 0.000021402 4 8 0.000010002 -0.000186382 -0.000195860 5 1 -0.000035782 0.000047199 0.000134957 6 7 0.000020550 0.000127629 0.000042302 7 7 -0.000067829 -0.000101769 -0.000025842 8 7 -0.000038965 0.000127062 0.000032806 9 7 0.000042386 0.000055137 -0.000101786 10 7 -0.000023525 0.000040615 0.000083088 11 6 0.000014614 -0.000096342 0.000069910 12 6 0.000056786 0.000042640 -0.000176939 13 6 0.000183631 -0.000062696 -0.000026887 14 6 0.000006691 0.000240718 0.000075828 15 6 -0.000086458 -0.000112198 0.000100316 16 6 0.000177006 0.000076209 0.000049346 17 6 -0.000313778 -0.000090880 -0.000142059 18 6 -0.000012916 0.000024944 0.000106422 19 6 0.000114983 -0.000043348 -0.000175796 20 6 -0.000183509 0.000034042 0.000081833 21 6 0.000045341 0.000000259 -0.000153912 22 6 0.000021552 0.000143958 0.000029284 23 6 -0.000018766 -0.000102897 -0.000007517 24 6 -0.000060511 -0.000081817 0.000054185 25 6 -0.000018808 -0.000080885 -0.000034190 26 6 -0.000043234 -0.000088947 0.000067211 27 6 -0.000032475 -0.000119554 0.000001872 28 6 -0.000014938 0.000069889 0.000070590 29 6 0.000061310 0.000050808 -0.000107549 30 6 0.000025007 0.000211952 0.000097468 31 6 0.000055563 -0.000109360 -0.000193176 32 1 -0.000006402 0.000010101 0.000041128 33 1 -0.000007842 -0.000039189 0.000021234 34 1 0.000000684 0.000015988 0.000044865 35 1 -0.000015529 -0.000025544 0.000031631 36 1 0.000009723 -0.000046434 -0.000017795 37 1 0.000008296 0.000033349 0.000024096 38 1 -0.000000148 0.000033493 0.000016905 39 1 0.000005175 -0.000013354 -0.000021627 40 1 0.000004926 -0.000002682 -0.000012155 41 1 -0.000018836 -0.000012141 0.000041882 42 1 0.000027267 -0.000055429 0.000013017 43 1 -0.000091842 0.000034597 -0.000014201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313778 RMS 0.000085399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172937 RMS 0.000046392 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= -3.62D-06 DEPred=-3.35D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0387D-02 Trust test= 1.08D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00283 0.00983 0.01062 0.01103 0.01144 Eigenvalues --- 0.01441 0.01574 0.01578 0.01632 0.01720 Eigenvalues --- 0.01776 0.01790 0.01851 0.01917 0.02061 Eigenvalues --- 0.02091 0.02100 0.02123 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02316 0.02332 0.02382 0.02489 0.02506 Eigenvalues --- 0.02532 0.02579 0.02666 0.02758 0.02925 Eigenvalues --- 0.03455 0.04685 0.05667 0.05761 0.06671 Eigenvalues --- 0.07230 0.09144 0.09233 0.11194 0.12739 Eigenvalues --- 0.13670 0.15608 0.15799 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16226 Eigenvalues --- 0.16347 0.17903 0.18023 0.20587 0.21130 Eigenvalues --- 0.21958 0.22364 0.23002 0.23163 0.23316 Eigenvalues --- 0.23781 0.24255 0.24493 0.24508 0.24682 Eigenvalues --- 0.24951 0.24998 0.25276 0.25809 0.26342 Eigenvalues --- 0.29093 0.30140 0.30490 0.31425 0.32522 Eigenvalues --- 0.33168 0.33441 0.34022 0.34472 0.34953 Eigenvalues --- 0.35050 0.35125 0.35153 0.35243 0.35292 Eigenvalues --- 0.35397 0.35437 0.35540 0.35606 0.35690 Eigenvalues --- 0.35917 0.35945 0.36646 0.39594 0.41288 Eigenvalues --- 0.42023 0.42493 0.43641 0.45734 0.46371 Eigenvalues --- 0.46743 0.47737 0.47965 0.48505 0.49161 Eigenvalues --- 0.49844 0.51351 0.52183 0.53153 0.54365 Eigenvalues --- 0.54852 0.56718 0.58147 0.58912 0.60422 Eigenvalues --- 0.62652 0.64923 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.86055411D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76758 -0.37248 -0.25082 -0.19235 -0.07158 RFO-DIIS coefs: 0.03149 0.08231 0.00584 Iteration 1 RMS(Cart)= 0.00374161 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29495 0.00011 -0.00015 0.00032 0.00017 3.29512 R2 3.23968 -0.00002 0.00024 -0.00019 0.00005 3.23973 R3 2.53521 -0.00015 -0.00073 0.00026 -0.00047 2.53474 R4 2.54978 0.00010 0.00075 -0.00029 0.00045 2.55024 R5 1.84832 -0.00015 0.00121 -0.00092 0.00029 1.84862 R6 2.60659 0.00015 -0.00006 0.00018 0.00012 2.60671 R7 2.56032 0.00011 -0.00043 0.00038 -0.00005 2.56027 R8 2.49785 -0.00008 -0.00059 0.00022 -0.00037 2.49748 R9 2.55175 0.00006 0.00068 -0.00043 0.00026 2.55201 R10 2.49641 -0.00007 0.00001 -0.00006 -0.00005 2.49637 R11 2.53460 0.00008 0.00043 -0.00012 0.00030 2.53490 R12 2.74915 -0.00001 -0.00039 0.00025 -0.00014 2.74901 R13 2.45747 -0.00002 -0.00036 0.00020 -0.00016 2.45732 R14 2.60316 0.00015 0.00006 0.00015 0.00021 2.60337 R15 2.18806 0.00010 -0.00015 0.00015 -0.00000 2.18806 R16 2.04156 -0.00003 0.00016 -0.00018 -0.00003 2.04154 R17 2.04166 -0.00003 0.00014 -0.00016 -0.00002 2.04164 R18 2.86516 0.00009 0.00035 0.00002 0.00037 2.86553 R19 2.05471 -0.00004 0.00005 -0.00011 -0.00007 2.05464 R20 2.06653 -0.00008 0.00018 -0.00029 -0.00010 2.06642 R21 2.94253 0.00003 0.00012 0.00029 0.00041 2.94294 R22 2.78020 -0.00003 -0.00033 -0.00006 -0.00038 2.77982 R23 2.80367 -0.00008 -0.00041 -0.00014 -0.00056 2.80311 R24 2.78394 0.00000 -0.00008 -0.00022 -0.00030 2.78364 R25 2.97925 -0.00010 0.00064 -0.00030 0.00034 2.97959 R26 2.54380 0.00009 0.00029 -0.00001 0.00027 2.54407 R27 2.04650 -0.00001 0.00008 -0.00009 -0.00000 2.04649 R28 2.74926 0.00002 -0.00057 0.00010 -0.00047 2.74880 R29 2.53988 0.00009 0.00018 0.00026 0.00044 2.54032 R30 2.05670 0.00000 0.00026 -0.00012 0.00014 2.05684 R31 2.51556 -0.00005 0.00006 0.00015 0.00021 2.51577 R32 2.79214 0.00006 -0.00006 0.00016 0.00010 2.79224 R33 2.05131 -0.00004 0.00014 -0.00016 -0.00002 2.05128 R34 2.58534 0.00001 -0.00008 0.00008 0.00000 2.58534 R35 2.04117 -0.00002 0.00016 -0.00014 0.00002 2.04119 R36 2.78756 0.00001 -0.00015 0.00012 -0.00003 2.78753 R37 2.64778 0.00007 -0.00018 0.00023 0.00005 2.64782 R38 2.64638 0.00017 0.00013 0.00020 0.00033 2.64671 R39 2.61868 -0.00007 -0.00025 0.00005 -0.00021 2.61847 R40 2.04967 -0.00004 0.00023 -0.00022 0.00001 2.04968 R41 2.64559 0.00009 0.00009 0.00010 0.00018 2.64578 R42 2.04865 -0.00001 0.00016 -0.00012 0.00004 2.04869 R43 2.64347 0.00007 0.00001 0.00010 0.00011 2.64357 R44 2.71799 -0.00013 0.00004 -0.00027 -0.00023 2.71776 R45 2.62105 -0.00013 -0.00024 -0.00005 -0.00028 2.62077 R46 2.04892 -0.00000 0.00020 -0.00013 0.00007 2.04899 R47 2.04752 -0.00004 0.00006 -0.00013 -0.00007 2.04746 A1 1.55330 0.00006 0.00013 0.00002 0.00016 1.55345 A2 1.87047 -0.00001 -0.00063 0.00016 -0.00047 1.87000 A3 1.79462 -0.00000 0.00134 -0.00104 0.00030 1.79492 A4 1.79472 -0.00005 0.00068 -0.00069 -0.00001 1.79471 A5 1.91176 0.00003 -0.00048 0.00041 -0.00007 1.91169 A6 2.09808 -0.00015 -0.00012 -0.00027 -0.00039 2.09769 A7 2.27332 0.00012 0.00060 -0.00014 0.00047 2.27379 A8 1.94962 -0.00000 0.00026 -0.00018 0.00008 1.94970 A9 1.99900 0.00004 -0.00106 0.00098 -0.00009 1.99892 A10 2.15911 0.00001 0.00048 -0.00032 0.00015 2.15926 A11 2.12508 -0.00005 0.00058 -0.00065 -0.00007 2.12501 A12 1.92464 -0.00002 -0.00048 0.00035 -0.00013 1.92451 A13 2.21635 0.00004 0.00002 0.00007 0.00009 2.21644 A14 2.14218 -0.00002 0.00045 -0.00041 0.00004 2.14221 A15 1.92580 -0.00010 -0.00058 0.00001 -0.00057 1.92523 A16 1.88687 0.00004 0.00004 0.00020 0.00025 1.88712 A17 1.90375 0.00004 0.00013 0.00010 0.00024 1.90398 A18 1.96091 0.00006 0.00014 0.00028 0.00042 1.96133 A19 1.87504 -0.00003 -0.00012 -0.00038 -0.00049 1.87455 A20 1.91095 -0.00002 0.00040 -0.00023 0.00016 1.91111 A21 1.98056 -0.00008 -0.00077 0.00011 -0.00065 1.97991 A22 2.00847 -0.00005 -0.00018 -0.00007 -0.00025 2.00822 A23 2.00108 0.00001 0.00042 -0.00008 0.00034 2.00143 A24 2.11691 0.00012 0.00022 -0.00004 0.00018 2.11709 A25 2.10512 0.00007 0.00060 0.00011 0.00071 2.10583 A26 2.03603 0.00000 -0.00090 0.00018 -0.00072 2.03531 A27 2.14846 0.00000 0.00012 -0.00018 -0.00006 2.14840 A28 1.94468 -0.00001 0.00071 -0.00016 0.00054 1.94523 A29 2.07551 -0.00001 -0.00022 0.00018 -0.00004 2.07547 A30 2.10558 0.00001 -0.00002 0.00011 0.00009 2.10567 A31 2.09972 0.00008 -0.00012 0.00029 0.00017 2.09989 A32 2.08522 -0.00005 0.00024 -0.00027 -0.00003 2.08519 A33 2.09814 -0.00003 -0.00014 -0.00001 -0.00015 2.09799 A34 2.11049 0.00006 0.00044 -0.00017 0.00028 2.11077 A35 2.07388 0.00003 -0.00015 0.00014 -0.00001 2.07387 A36 2.08170 -0.00010 -0.00031 -0.00006 -0.00037 2.08133 A37 2.01119 0.00001 0.00145 -0.00034 0.00111 2.01230 A38 2.06773 -0.00003 -0.00076 0.00009 -0.00067 2.06706 A39 2.18344 0.00002 -0.00039 0.00014 -0.00025 2.18319 A40 2.16258 0.00000 -0.00134 0.00006 -0.00127 2.16131 A41 2.06336 -0.00002 -0.00035 -0.00018 -0.00052 2.06285 A42 2.13252 0.00001 -0.00038 0.00001 -0.00037 2.13215 A43 2.07731 0.00001 0.00088 0.00019 0.00107 2.07838 A44 2.18314 -0.00001 -0.00016 0.00036 0.00019 2.18333 A45 2.03374 -0.00001 0.00045 -0.00053 -0.00008 2.03366 A46 2.13174 -0.00008 -0.00036 -0.00025 -0.00062 2.13113 A47 1.93677 0.00005 -0.00005 0.00006 0.00001 1.93678 A48 1.94756 0.00001 0.00003 0.00013 0.00016 1.94773 A49 1.99306 -0.00005 -0.00015 0.00000 -0.00015 1.99291 A50 2.19287 -0.00001 -0.00013 0.00003 -0.00009 2.19277 A51 2.09720 0.00006 0.00027 -0.00003 0.00024 2.09743 A52 1.93221 -0.00004 -0.00019 0.00003 -0.00016 1.93205 A53 2.10072 0.00006 0.00064 -0.00017 0.00047 2.10118 A54 2.25025 -0.00002 -0.00045 0.00014 -0.00031 2.24994 A55 1.99651 0.00003 -0.00006 0.00013 0.00007 1.99658 A56 2.07838 0.00002 -0.00009 0.00009 0.00000 2.07839 A57 2.20826 -0.00005 0.00015 -0.00022 -0.00007 2.20819 A58 2.11680 -0.00005 0.00019 -0.00027 -0.00008 2.11672 A59 2.08724 0.00002 -0.00015 0.00014 -0.00001 2.08723 A60 2.07914 0.00003 -0.00004 0.00013 0.00009 2.07923 A61 2.10666 -0.00002 0.00004 -0.00009 -0.00005 2.10661 A62 2.10030 0.00003 -0.00028 0.00026 -0.00002 2.10028 A63 2.07619 -0.00000 0.00024 -0.00017 0.00007 2.07626 A64 2.08744 -0.00003 0.00028 -0.00027 0.00001 2.08745 A65 2.10282 -0.00001 0.00022 -0.00018 0.00004 2.10286 A66 2.09292 0.00004 -0.00050 0.00045 -0.00005 2.09287 A67 2.09927 0.00007 -0.00053 0.00054 0.00000 2.09927 A68 2.09120 -0.00005 0.00019 -0.00024 -0.00005 2.09115 A69 2.09272 -0.00003 0.00035 -0.00030 0.00005 2.09277 A70 2.08795 -0.00004 0.00045 -0.00040 0.00006 2.08801 A71 2.09249 0.00003 -0.00055 0.00046 -0.00009 2.09240 A72 2.10274 0.00000 0.00010 -0.00006 0.00004 2.10277 A73 2.10588 -0.00001 -0.00020 0.00009 -0.00011 2.10577 A74 2.07770 0.00002 -0.00032 0.00029 -0.00003 2.07767 A75 2.09960 -0.00001 0.00052 -0.00038 0.00014 2.09974 A76 3.14130 0.00002 -0.00100 0.00061 -0.00040 3.14090 A77 3.14170 -0.00001 0.00008 -0.00039 -0.00031 3.14139 D1 0.00961 -0.00001 -0.00002 -0.00045 -0.00047 0.00915 D2 3.13893 -0.00001 -0.00017 -0.00047 -0.00065 3.13829 D3 -0.01089 0.00001 0.00008 0.00040 0.00048 -0.01041 D4 3.12655 0.00000 -0.00005 0.00018 0.00013 3.12668 D5 -0.89174 -0.00001 -0.00308 0.00067 -0.00241 -0.89415 D6 1.65534 0.00002 -0.00408 0.00068 -0.00340 1.65193 D7 2.87605 -0.00004 -0.00365 0.00042 -0.00323 2.87281 D8 -0.00736 0.00002 -0.00024 0.00101 0.00077 -0.00659 D9 3.13440 -0.00000 0.00029 -0.00034 -0.00004 3.13436 D10 0.00631 -0.00002 -0.00003 -0.00062 -0.00065 0.00566 D11 -3.12899 -0.00002 0.00157 -0.00163 -0.00006 -3.12904 D12 -0.00098 0.00000 -0.00040 0.00052 0.00012 -0.00086 D13 3.13306 0.00002 0.00055 0.00066 0.00121 3.13427 D14 0.00527 -0.00002 0.00040 -0.00096 -0.00056 0.00471 D15 -3.13649 0.00001 -0.00012 0.00035 0.00023 -3.13626 D16 -0.00358 0.00001 0.00029 0.00007 0.00036 -0.00322 D17 3.13204 0.00001 -0.00123 0.00103 -0.00020 3.13184 D18 -3.13661 -0.00001 -0.00079 -0.00008 -0.00087 -3.13749 D19 -0.00100 -0.00001 -0.00231 0.00088 -0.00143 -0.00243 D20 -0.83298 0.00003 0.00123 0.00012 0.00136 -0.83162 D21 -2.98370 -0.00001 0.00141 -0.00036 0.00104 -2.98265 D22 1.22288 -0.00004 0.00083 -0.00026 0.00057 1.22345 D23 2.29929 0.00004 0.00241 0.00029 0.00270 2.30199 D24 0.14856 0.00000 0.00258 -0.00019 0.00239 0.15095 D25 -1.92804 -0.00003 0.00201 -0.00009 0.00191 -1.92613 D26 -0.00545 0.00001 -0.00005 0.00036 0.00031 -0.00514 D27 -3.13551 0.00001 0.00009 0.00039 0.00048 -3.13502 D28 -0.00331 -0.00000 0.00012 -0.00005 0.00007 -0.00324 D29 -3.13759 -0.00000 -0.00011 0.00001 -0.00010 -3.13769 D30 1.19891 -0.00003 0.00188 -0.00015 0.00172 1.20064 D31 -1.30708 0.00001 0.00313 -0.00015 0.00298 -1.30410 D32 -2.61003 -0.00003 0.00238 0.00004 0.00241 -2.60762 D33 -2.97727 0.00000 0.00162 0.00030 0.00192 -2.97535 D34 0.79992 0.00003 0.00287 0.00031 0.00317 0.80310 D35 -0.50303 -0.00000 0.00212 0.00049 0.00261 -0.50042 D36 -0.87453 -0.00000 0.00211 -0.00006 0.00205 -0.87248 D37 2.90266 0.00003 0.00336 -0.00006 0.00330 2.90597 D38 1.59971 -0.00000 0.00261 0.00013 0.00274 1.60245 D39 -0.03921 0.00003 0.00053 -0.00025 0.00029 -0.03893 D40 -2.56281 0.00003 0.00046 0.00009 0.00056 -2.56225 D41 2.45740 -0.00002 -0.00092 -0.00019 -0.00112 2.45628 D42 -0.06619 -0.00001 -0.00100 0.00015 -0.00085 -0.06704 D43 0.07309 -0.00001 -0.00015 -0.00022 -0.00036 0.07272 D44 2.66576 -0.00001 0.00057 -0.00029 0.00028 2.66604 D45 -2.39387 0.00002 -0.00023 -0.00048 -0.00071 -2.39459 D46 0.19879 0.00003 0.00048 -0.00055 -0.00007 0.19873 D47 -2.88940 0.00002 0.00246 0.00058 0.00303 -2.88636 D48 0.26734 0.00002 0.00333 0.00019 0.00352 0.27086 D49 -0.29631 0.00001 0.00240 0.00025 0.00265 -0.29366 D50 2.86043 0.00002 0.00327 -0.00013 0.00313 2.86356 D51 2.27586 0.00002 0.00316 0.00048 0.00364 2.27950 D52 -0.85059 0.00002 0.00404 0.00009 0.00413 -0.84646 D53 0.09407 -0.00004 -0.00399 -0.00078 -0.00477 0.08931 D54 3.08762 -0.00003 -0.00283 -0.00064 -0.00347 3.08415 D55 -2.45765 -0.00003 -0.00357 -0.00056 -0.00413 -2.46178 D56 0.53590 -0.00002 -0.00241 -0.00042 -0.00283 0.53306 D57 1.26452 -0.00003 -0.00428 -0.00082 -0.00510 1.25942 D58 -2.02512 -0.00002 -0.00312 -0.00068 -0.00380 -2.02892 D59 -0.19652 -0.00003 -0.00102 -0.00048 -0.00150 -0.19802 D60 -2.55128 -0.00002 -0.00059 -0.00048 -0.00106 -2.55235 D61 2.32223 -0.00003 0.00005 -0.00031 -0.00027 2.32196 D62 -0.03254 -0.00002 0.00048 -0.00031 0.00017 -0.03237 D63 3.13667 -0.00000 -0.00066 0.00019 -0.00047 3.13620 D64 -0.20496 -0.00001 -0.00074 -0.00033 -0.00107 -0.20603 D65 -0.02018 -0.00001 -0.00154 0.00058 -0.00096 -0.02114 D66 2.92138 -0.00001 -0.00162 0.00006 -0.00156 2.91982 D67 -2.82855 0.00002 -0.00045 -0.00011 -0.00056 -2.82911 D68 0.51966 0.00000 -0.00188 0.00041 -0.00147 0.51818 D69 0.50886 0.00002 -0.00044 0.00043 -0.00001 0.50885 D70 -2.42612 0.00000 -0.00187 0.00095 -0.00092 -2.42704 D71 -0.27136 -0.00006 0.00021 -0.00067 -0.00046 -0.27181 D72 2.64799 -0.00005 0.00172 -0.00124 0.00048 2.64847 D73 2.72658 0.00004 0.00249 0.00078 0.00326 2.72983 D74 -0.26084 0.00004 0.00127 0.00065 0.00192 -0.25892 D75 -0.13073 0.00000 0.00318 -0.00025 0.00293 -0.12780 D76 2.99791 0.00000 0.00302 -0.00028 0.00274 3.00065 D77 1.18632 0.00000 0.00285 0.00003 0.00288 1.18920 D78 -1.96823 0.00001 0.00269 0.00000 0.00269 -1.96554 D79 -2.74634 0.00001 0.00238 0.00000 0.00238 -2.74396 D80 0.38230 0.00001 0.00221 -0.00003 0.00218 0.38449 D81 0.01049 -0.00001 -0.00013 -0.00029 -0.00042 0.01007 D82 -3.13906 -0.00001 0.00011 -0.00035 -0.00024 -3.13930 D83 -3.12650 -0.00000 0.00002 -0.00005 -0.00004 -3.12653 D84 0.00714 0.00000 0.00026 -0.00011 0.00015 0.00729 D85 -3.01481 -0.00000 -0.00000 -0.00008 -0.00009 -3.01490 D86 0.12769 -0.00000 0.00019 -0.00024 -0.00006 0.12763 D87 0.13507 -0.00000 -0.00026 -0.00002 -0.00028 0.13479 D88 -3.00562 -0.00000 -0.00007 -0.00018 -0.00025 -3.00587 D89 -3.13349 0.00000 0.00007 -0.00003 0.00005 -3.13344 D90 0.01735 -0.00000 0.00006 -0.00011 -0.00005 0.01730 D91 0.00720 0.00000 -0.00012 0.00013 0.00001 0.00722 D92 -3.12515 -0.00000 -0.00013 0.00005 -0.00008 -3.12523 D93 3.13501 0.00000 -0.00010 0.00006 -0.00004 3.13497 D94 -0.00518 -0.00000 -0.00014 0.00008 -0.00006 -0.00524 D95 -0.00570 -0.00000 0.00009 -0.00009 -0.00001 -0.00570 D96 3.13729 -0.00000 0.00004 -0.00007 -0.00003 3.13726 D97 -0.00373 -0.00000 0.00010 -0.00009 0.00001 -0.00372 D98 -3.14082 -0.00000 0.00004 -0.00007 -0.00003 -3.14086 D99 3.12875 0.00000 0.00011 -0.00001 0.00010 3.12885 D100 -0.00835 0.00000 0.00005 0.00001 0.00006 -0.00829 D101 -0.00132 -0.00000 -0.00004 0.00000 -0.00004 -0.00136 D102 -3.14043 0.00000 -0.00009 0.00007 -0.00002 -3.14045 D103 3.13580 0.00000 0.00002 -0.00001 0.00000 3.13580 D104 -0.00331 0.00000 -0.00003 0.00005 0.00002 -0.00329 D105 0.00280 0.00000 0.00001 0.00003 0.00004 0.00285 D106 -3.14011 0.00000 -0.00006 0.00006 0.00000 -3.14011 D107 -3.14127 -0.00000 0.00006 -0.00003 0.00003 -3.14125 D108 -0.00100 -0.00000 -0.00001 -0.00000 -0.00002 -0.00102 D109 0.00075 -0.00000 -0.00004 0.00001 -0.00002 0.00073 D110 3.14093 -0.00000 0.00001 -0.00001 0.00000 3.14093 D111 -3.13951 0.00000 0.00004 -0.00002 0.00002 -3.13949 D112 0.00066 0.00000 0.00009 -0.00004 0.00005 0.00071 Item Value Threshold Converged? Maximum Force 0.000173 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.021740 0.000006 NO RMS Displacement 0.003741 0.000004 NO Predicted change in Energy=-1.788182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.609107 5.317091 7.278499 2 9 0 -1.120131 7.950292 3.841612 3 9 0 3.882872 9.616951 3.850987 4 8 0 3.105904 5.629093 4.900384 5 1 0 3.258409 5.388127 3.964626 6 7 0 5.284819 7.428521 0.957177 7 7 0 4.371201 6.033219 2.468864 8 7 0 4.960428 7.078004 3.089341 9 7 0 2.046182 7.545149 8.476013 10 7 0 -0.366147 9.396181 15.460423 11 6 0 4.589167 6.289766 1.191457 12 6 0 5.496589 7.898952 2.173936 13 6 0 4.933966 7.176656 4.540463 14 6 0 3.530194 6.932004 5.059075 15 6 0 2.415836 8.010602 4.917209 16 6 0 1.056388 7.521361 4.581282 17 6 0 0.111334 8.380014 4.154647 18 6 0 0.346461 9.810800 4.270536 19 6 0 1.635400 10.187807 4.210625 20 6 0 2.660136 9.350501 4.356103 21 6 0 3.061447 7.584705 6.291210 22 6 0 2.277639 6.925659 7.356377 23 6 0 0.977625 5.535335 8.857342 24 6 0 1.309651 6.769872 9.344563 25 6 0 0.949492 7.318110 10.665786 26 6 0 0.334312 6.521723 11.640770 27 6 0 -0.007591 7.051664 12.874564 28 6 0 0.269053 8.396127 13.150471 29 6 0 0.888352 9.200720 12.188144 30 6 0 1.224623 8.660398 10.955938 31 6 0 -0.082585 8.950509 14.430067 32 1 0 4.233188 5.633175 0.410887 33 1 0 6.014365 8.809737 2.437787 34 1 0 0.825228 6.469575 4.695778 35 1 0 -0.477543 10.447421 4.587427 36 1 0 3.687864 8.377292 6.688323 37 1 0 0.401433 4.752511 9.328418 38 1 0 0.126074 5.475896 11.442439 39 1 0 -0.482843 6.432126 13.626642 40 1 0 1.100884 10.240752 12.409105 41 1 0 1.704029 9.273818 10.202421 42 1 0 5.313512 8.156482 4.819828 43 1 0 5.578675 6.401298 4.963452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.118074 0.000000 3 F 5.950348 5.273318 0.000000 4 O 2.827221 4.936429 4.196180 0.000000 5 H 3.702296 5.074587 4.276192 0.978245 0.000000 6 N 7.611052 7.043834 3.889578 4.851236 4.161045 7 N 5.592370 5.976147 3.871934 2.770665 1.972754 8 N 5.646345 6.188699 2.861378 2.969592 2.553170 9 N 2.566966 5.627376 5.390423 4.192780 5.145371 10 N 9.353314 11.732684 12.364542 11.737143 12.702568 11 C 6.846820 6.509743 4.317652 4.048790 3.205361 12 C 6.916291 6.823837 2.892767 4.277984 3.810546 13 C 4.691430 6.143208 2.745034 2.422046 2.517522 14 C 3.350278 4.913721 2.965265 1.379414 1.911869 15 C 3.671717 3.696432 2.422680 2.479528 2.914569 16 C 3.526937 2.338446 3.593584 2.807672 3.127275 17 C 4.624205 1.341327 3.980794 4.134142 4.346443 18 C 5.552975 2.407563 3.566483 5.049545 5.304060 19 C 5.756424 3.568696 2.346561 4.839424 5.072632 20 C 5.090526 4.063952 1.349526 3.787325 4.026362 21 C 2.868118 4.860018 3.280160 2.400164 3.205735 22 C 1.743700 4.994826 4.701870 2.898105 3.850959 23 C 1.714393 5.948962 7.082630 4.493983 5.400214 24 C 2.543396 6.130228 6.701246 4.927335 5.886475 25 C 3.989095 7.159075 7.767295 6.383005 7.345847 26 C 4.701664 8.061209 9.102386 7.342433 8.292078 27 C 6.077696 9.145464 10.155852 8.677852 9.634371 28 C 6.764337 9.422498 10.051393 9.152494 10.117512 29 C 6.301323 8.675378 8.868403 8.413412 9.369059 30 C 4.984886 7.524345 7.646019 7.028355 7.982636 31 C 8.198077 10.686081 11.317505 10.583625 11.548950 32 H 7.358656 6.767343 5.275176 4.628862 3.693143 33 H 7.418717 7.321913 2.681789 4.963872 4.651231 34 H 2.934814 2.589700 4.468651 2.439212 2.761246 35 H 6.157618 2.684179 4.499472 6.012929 6.319942 36 H 3.746247 5.603830 3.102459 3.329865 4.066701 37 H 2.445280 6.530391 8.110823 5.262134 6.110367 38 H 4.423008 8.090009 9.428256 7.190365 8.107830 39 H 6.776318 9.922590 11.169871 9.469507 10.413523 40 H 7.129084 9.142268 9.020530 9.037057 9.975575 41 H 4.920774 7.084314 6.723526 6.584897 7.511642 42 H 5.275397 6.510851 2.262378 3.356742 3.552268 43 H 4.721485 6.966485 3.801808 2.591308 2.721728 6 7 8 9 10 6 N 0.000000 7 N 2.250947 0.000000 8 N 2.184998 1.350465 0.000000 9 N 8.187507 6.616456 6.142254 0.000000 10 N 15.689144 14.231395 13.667114 7.617587 0.000000 11 C 1.354836 1.321020 2.088330 7.817130 15.421036 12 C 1.321610 2.198735 1.341413 7.193515 14.599455 13 C 3.609220 2.432216 1.454712 4.895267 12.339490 14 C 4.488965 2.867805 2.438593 3.775408 11.377244 15 C 4.924604 3.705117 3.268911 3.608100 10.991753 16 C 5.569774 4.202959 4.202854 4.018606 11.130780 17 C 6.155818 5.147405 5.132622 4.807790 11.361389 18 C 6.406324 5.806434 5.491091 5.070332 11.220218 19 C 5.613987 5.270574 4.688706 5.034474 11.453856 20 C 4.704856 4.182556 3.472790 4.539812 11.509405 21 C 5.780976 4.328151 3.756971 2.409501 9.955115 22 C 7.088425 5.391405 5.042634 1.300355 8.875170 23 C 9.195036 7.250994 7.177212 2.307938 7.766115 24 C 9.305053 7.562472 7.249200 1.377646 6.863639 25 C 10.633172 8.974886 8.576000 2.459549 5.388676 26 C 11.809698 10.032895 9.738446 3.740800 4.831449 27 C 13.045142 11.335328 10.974174 4.879422 3.508845 28 C 13.220083 11.683651 11.179122 5.072761 2.596048 29 C 12.190333 10.799431 10.191954 4.226275 3.509955 30 C 10.861765 9.425150 8.851189 2.840558 4.833458 31 C 14.582326 13.092638 12.551904 6.477456 1.157871 32 H 2.151192 2.101036 3.128982 8.572333 16.180316 33 H 2.152255 3.226454 2.129368 7.335246 14.513576 34 H 5.897853 4.209927 4.477801 4.115552 11.218822 35 H 7.449651 6.890850 6.570294 5.469321 10.924264 36 H 6.024654 4.874984 4.032398 2.565818 9.717144 37 H 10.054162 8.028248 8.069600 3.351212 7.730093 38 H 11.847620 9.942674 9.783249 4.094912 5.635167 39 H 13.956149 12.174437 11.877755 5.844978 3.487405 40 H 12.512418 11.278595 10.571520 4.860975 3.489416 41 H 10.084726 8.799045 8.125369 2.466951 5.652185 42 H 3.930754 3.305031 2.069388 4.941342 12.125083 43 H 4.146297 2.795791 2.086253 5.111261 12.429667 11 12 13 14 15 11 C 0.000000 12 C 2.092405 0.000000 13 C 3.481566 2.537460 0.000000 14 C 4.061080 3.622944 1.516374 0.000000 15 C 4.643907 4.126626 2.679250 1.557335 0.000000 16 C 5.048591 5.064906 3.893084 2.587537 1.483342 17 C 5.761998 5.758090 4.985449 3.821430 2.455340 18 C 6.314980 5.880026 5.296865 4.364105 2.818016 19 C 5.747595 4.929071 4.478433 3.861394 2.418380 20 C 4.806688 3.861905 3.151173 2.664638 1.473041 21 C 5.478894 4.793809 2.595756 1.471019 1.576731 22 C 6.614663 6.177915 3.879233 2.616588 2.673152 23 C 8.507538 8.406880 6.081285 4.784676 4.870324 24 C 8.801072 8.379925 6.031626 4.829337 4.729114 25 C 10.201355 9.650128 7.308600 6.184198 5.972927 26 C 11.284757 10.870455 8.485288 7.328076 7.194149 27 C 12.577984 12.063056 9.689781 8.579750 8.373295 28 C 12.888684 12.167934 9.868170 8.845868 8.517272 29 C 11.962308 11.100216 8.885429 7.934105 7.524366 30 C 10.596469 9.795562 7.557714 6.563230 6.189303 31 C 14.288654 13.507246 11.230165 10.244121 9.880284 32 H 1.080334 3.136601 4.463947 4.877173 5.409423 33 H 3.151950 1.080389 2.873231 4.070398 4.442472 34 H 5.145857 5.497674 4.172028 2.768153 2.225721 35 H 7.381753 6.928917 6.323333 5.351875 3.797169 36 H 5.948584 4.886714 2.758188 2.183613 2.211190 37 H 9.279570 9.329915 7.024590 5.724215 5.842239 38 H 11.210005 10.982658 8.581707 7.379405 7.365214 39 H 13.430540 13.002679 10.604472 9.474047 9.313870 40 H 12.394113 11.382659 9.273442 8.418568 7.926612 41 H 9.920991 8.985006 6.847507 5.939105 5.480497 42 H 4.144199 2.664692 1.087271 2.176420 2.902979 43 H 3.901219 3.167191 1.093503 2.118269 3.549020 16 17 18 19 20 16 C 0.000000 17 C 1.346264 0.000000 18 C 2.417042 1.454601 0.000000 19 C 2.753648 2.365169 1.344279 0.000000 20 C 2.443045 2.734743 2.360570 1.331289 0.000000 21 C 2.635930 3.728348 4.050897 3.624719 2.650231 22 C 3.089898 4.130266 4.644987 4.577099 3.876571 23 C 4.715421 5.563991 6.302123 6.608339 6.135755 24 C 4.828843 5.564507 5.993390 6.176221 5.776520 25 C 6.088837 6.650194 6.890310 7.097516 6.846095 26 C 7.166383 7.716541 8.070844 8.386898 8.153393 27 C 8.374437 8.821315 9.042537 9.359415 9.217678 28 C 8.649631 8.997221 8.992249 9.219429 9.163461 29 C 7.791844 8.112607 7.959545 8.072994 8.031346 30 C 6.477805 6.897506 6.840262 6.928273 6.789312 31 C 10.016900 10.293071 10.204913 10.436445 10.448314 32 H 5.572208 6.208908 6.888838 6.475429 5.644266 33 H 5.553019 6.162633 6.040384 4.921115 3.901694 34 H 1.082958 2.110034 3.402034 3.836274 3.432492 35 H 3.303757 2.192772 1.088434 2.161922 3.331933 36 H 3.478061 4.383045 4.366419 3.691824 2.728114 37 H 5.534510 6.325412 7.153425 7.566831 7.139130 38 H 7.219757 7.845127 8.383087 8.762380 8.464643 39 H 9.239817 9.688447 9.981979 10.356325 10.214604 40 H 8.286850 8.519250 8.184761 8.216056 8.250736 41 H 5.923491 6.317526 6.108895 6.061494 5.924479 42 H 4.310845 5.249294 5.264037 4.245694 2.946375 43 H 4.674578 5.870374 6.283383 5.518498 4.193392 21 22 23 24 25 21 C 0.000000 22 C 1.477592 0.000000 23 C 3.889379 2.424033 0.000000 24 C 3.613268 2.216788 1.368104 0.000000 25 C 4.865012 3.587503 2.539596 1.475097 0.000000 26 C 6.097950 4.721833 3.022298 2.507077 1.401168 27 C 7.283109 5.973988 4.405449 3.778286 2.421921 28 C 7.450190 6.306204 5.207414 4.267609 2.792629 29 C 6.489043 5.518332 4.953510 3.764634 2.421886 30 C 5.127449 4.132190 3.772418 2.485528 1.400580 31 C 8.831271 7.727079 6.621384 5.705773 4.230806 32 H 6.305525 7.330384 9.052672 9.468353 10.898836 33 H 5.006925 6.457972 8.792107 8.602263 9.776393 34 H 2.964724 3.065338 4.267861 4.683593 6.031289 35 H 4.860295 5.259365 6.669204 6.272859 6.983943 36 H 1.085492 2.131260 4.486286 3.910922 4.943760 37 H 4.931697 3.483055 1.080150 2.212435 2.944694 38 H 6.292746 4.840139 2.722388 2.734285 2.162165 39 H 8.227941 6.868774 5.067882 4.654387 3.406350 40 H 6.951765 6.156675 5.896708 4.634869 3.406452 41 H 4.471382 3.734011 4.038955 2.676042 2.146818 42 H 2.750216 4.143130 6.478568 6.198936 7.343212 43 H 3.082179 4.110704 6.089494 6.128176 7.401790 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.407664 1.400085 0.000000 29 C 2.789911 2.427412 1.398919 0.000000 30 C 2.415695 2.790610 2.408097 1.386851 0.000000 31 C 3.721959 2.455774 1.438177 2.455920 3.723242 32 H 11.920614 13.241585 13.625171 12.752219 11.376012 33 H 11.054090 12.177072 12.163112 11.022628 9.773578 34 H 6.962516 8.241659 8.689233 7.974878 6.644458 35 H 8.112944 8.968202 8.836907 7.822457 6.829989 36 H 6.262283 7.326886 7.310813 6.226021 4.935610 37 H 2.912317 4.246005 5.282192 5.310526 4.312546 38 H 1.084644 2.133516 3.386084 3.874462 3.403608 39 H 2.149293 1.084119 2.156243 3.408015 3.874700 40 H 3.874164 3.408175 2.155043 1.084279 2.150471 41 H 3.393965 3.874011 3.394186 2.147969 1.083467 42 H 8.601750 9.716662 9.741848 8.658207 7.390858 43 H 8.491432 9.706443 9.959855 9.057155 7.744107 31 32 33 34 35 31 C 0.000000 32 H 15.038883 0.000000 33 H 13.453899 4.167909 0.000000 34 H 10.086403 5.538416 6.123890 0.000000 35 H 9.963649 7.925367 7.031916 4.187148 0.000000 36 H 8.630149 6.872682 4.864840 3.975463 5.103902 37 H 6.624521 9.745783 9.769693 4.958757 7.462010 38 H 4.587199 11.772352 11.263668 6.855191 8.489499 39 H 2.673565 14.054731 13.155122 9.026228 9.890906 40 H 2.673877 13.228693 11.207911 8.590295 7.982029 41 H 4.601034 10.748258 8.892913 6.241729 6.137162 42 H 11.050114 5.193548 2.567500 4.796430 6.232073 43 H 11.321004 4.808971 3.517014 4.761467 7.293167 36 37 38 39 40 36 H 0.000000 37 H 5.559656 0.000000 38 H 6.611057 2.251265 0.000000 39 H 8.325789 4.698700 2.460874 0.000000 40 H 6.549221 6.332508 4.958684 4.300724 0.000000 41 H 4.133793 4.785693 4.295556 4.958116 2.483586 42 H 2.486515 7.486182 8.829157 10.683216 8.926787 43 H 3.233403 6.969596 8.518480 10.573260 9.498935 41 42 43 41 H 0.000000 42 H 6.576405 0.000000 43 H 7.121169 1.780901 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3269719 0.0637459 0.0618251 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7873581122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.004765 -0.001620 0.001038 Rot= 1.000000 0.000028 0.000035 -0.000120 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2079 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2138 1822. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117284 A.U. after 9 cycles NFock= 9 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 -0.000025117 -0.000097529 0.000018532 2 9 -0.000002096 -0.000027213 -0.000002501 3 9 -0.000017235 -0.000008539 0.000066509 4 8 0.000008124 -0.000149665 -0.000245796 5 1 -0.000036596 0.000050658 0.000248229 6 7 0.000108452 0.000075185 -0.000182109 7 7 0.000066888 -0.000022467 -0.000011861 8 7 0.000003970 0.000044732 -0.000093466 9 7 0.000025082 0.000063499 0.000011151 10 7 -0.000010447 0.000054941 0.000092226 11 6 -0.000094531 -0.000046122 0.000106542 12 6 -0.000073732 -0.000002073 0.000072886 13 6 0.000038995 -0.000006698 0.000013641 14 6 0.000098256 0.000138238 0.000008942 15 6 -0.000085308 -0.000064566 0.000167301 16 6 0.000044682 0.000089007 0.000014834 17 6 -0.000034038 -0.000040573 -0.000071706 18 6 -0.000065014 0.000088589 0.000069005 19 6 0.000073421 -0.000073092 -0.000132817 20 6 -0.000003081 0.000069319 -0.000002970 21 6 -0.000029771 -0.000009504 -0.000118129 22 6 -0.000006431 0.000050181 0.000018443 23 6 -0.000006955 -0.000018531 -0.000038596 24 6 -0.000005868 -0.000033602 0.000021038 25 6 0.000003890 0.000022532 -0.000018402 26 6 -0.000006403 -0.000086354 -0.000038163 27 6 -0.000048772 -0.000011078 0.000117331 28 6 0.000017305 -0.000009267 -0.000026903 29 6 0.000019438 0.000106357 0.000027172 30 6 0.000008370 0.000001021 -0.000005436 31 6 0.000009394 -0.000102760 -0.000133968 32 1 0.000002481 0.000010376 0.000023366 33 1 0.000000702 -0.000036304 0.000027113 34 1 0.000006169 0.000011157 0.000009270 35 1 0.000021682 -0.000022173 0.000032136 36 1 0.000006003 -0.000020610 -0.000026651 37 1 0.000015422 0.000020258 -0.000016050 38 1 0.000002028 0.000038277 0.000022280 39 1 0.000012059 -0.000003761 -0.000029915 40 1 0.000002106 -0.000026643 -0.000017616 41 1 -0.000009817 0.000000953 0.000025564 42 1 0.000016490 -0.000036294 0.000011614 43 1 -0.000050198 0.000020142 -0.000012068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248229 RMS 0.000063788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256245 RMS 0.000032490 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.81D-06 DEPred=-1.79D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7661D-02 Trust test= 1.01D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00888 0.01050 0.01103 0.01137 Eigenvalues --- 0.01441 0.01554 0.01583 0.01614 0.01704 Eigenvalues --- 0.01786 0.01798 0.01849 0.01915 0.02056 Eigenvalues --- 0.02091 0.02100 0.02127 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02329 0.02354 0.02382 0.02487 0.02513 Eigenvalues --- 0.02522 0.02598 0.02631 0.02837 0.02927 Eigenvalues --- 0.03474 0.04714 0.05702 0.05800 0.06779 Eigenvalues --- 0.07533 0.09154 0.09319 0.11393 0.12702 Eigenvalues --- 0.13574 0.15685 0.15828 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16020 0.16142 Eigenvalues --- 0.16401 0.17898 0.18094 0.20516 0.21083 Eigenvalues --- 0.22017 0.22451 0.23020 0.23110 0.23317 Eigenvalues --- 0.23884 0.24223 0.24416 0.24597 0.24639 Eigenvalues --- 0.24994 0.25008 0.25161 0.25813 0.26308 Eigenvalues --- 0.29487 0.30127 0.30272 0.31362 0.33181 Eigenvalues --- 0.33302 0.33584 0.34240 0.34402 0.35013 Eigenvalues --- 0.35043 0.35123 0.35228 0.35287 0.35363 Eigenvalues --- 0.35394 0.35438 0.35548 0.35597 0.35675 Eigenvalues --- 0.35917 0.35956 0.36703 0.39810 0.41860 Eigenvalues --- 0.42492 0.43236 0.44861 0.45835 0.46283 Eigenvalues --- 0.46662 0.47865 0.47937 0.48430 0.49248 Eigenvalues --- 0.50111 0.51451 0.52012 0.54041 0.54697 Eigenvalues --- 0.55130 0.56814 0.57921 0.59649 0.61221 Eigenvalues --- 0.63348 0.65919 1.30163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.57940632D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12839 0.38165 -0.44458 -0.10346 -0.06802 RFO-DIIS coefs: 0.04403 0.01963 0.04270 -0.00034 Iteration 1 RMS(Cart)= 0.00116227 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00008 0.00005 0.00016 0.00021 3.29532 R2 3.23973 -0.00003 0.00010 -0.00013 -0.00003 3.23970 R3 2.53474 0.00001 -0.00052 0.00030 -0.00022 2.53452 R4 2.55024 -0.00004 0.00047 -0.00030 0.00017 2.55040 R5 1.84862 -0.00026 0.00051 -0.00061 -0.00010 1.84851 R6 2.60671 0.00010 0.00015 0.00004 0.00020 2.60691 R7 2.56027 0.00011 -0.00013 0.00023 0.00009 2.56036 R8 2.49748 0.00009 -0.00032 0.00025 -0.00007 2.49741 R9 2.55201 -0.00004 0.00050 -0.00037 0.00013 2.55214 R10 2.49637 -0.00005 -0.00006 -0.00001 -0.00007 2.49629 R11 2.53490 -0.00004 0.00027 -0.00019 0.00008 2.53499 R12 2.74901 0.00005 -0.00015 0.00013 -0.00002 2.74898 R13 2.45732 0.00003 -0.00021 0.00015 -0.00005 2.45726 R14 2.60337 0.00004 0.00024 -0.00010 0.00014 2.60352 R15 2.18806 0.00011 -0.00004 0.00008 0.00003 2.18809 R16 2.04154 -0.00002 0.00005 -0.00008 -0.00003 2.04151 R17 2.04164 -0.00003 0.00003 -0.00006 -0.00003 2.04161 R18 2.86553 0.00003 0.00037 -0.00018 0.00019 2.86572 R19 2.05464 -0.00002 0.00001 -0.00006 -0.00005 2.05459 R20 2.06642 -0.00005 -0.00003 -0.00007 -0.00010 2.06632 R21 2.94294 0.00004 -0.00034 0.00042 0.00008 2.94301 R22 2.77982 -0.00002 -0.00015 0.00004 -0.00011 2.77971 R23 2.80311 -0.00005 -0.00013 -0.00007 -0.00020 2.80291 R24 2.78364 0.00001 0.00011 -0.00007 0.00004 2.78368 R25 2.97959 -0.00007 -0.00001 -0.00016 -0.00017 2.97941 R26 2.54407 0.00001 0.00019 -0.00010 0.00010 2.54417 R27 2.04649 -0.00001 0.00003 -0.00004 -0.00001 2.04649 R28 2.74880 0.00005 -0.00007 0.00004 -0.00003 2.74877 R29 2.54032 0.00005 -0.00006 0.00015 0.00009 2.54041 R30 2.05684 -0.00002 0.00013 -0.00010 0.00002 2.05687 R31 2.51577 -0.00003 -0.00019 0.00013 -0.00006 2.51571 R32 2.79224 0.00003 0.00001 0.00007 0.00008 2.79232 R33 2.05128 -0.00002 0.00002 -0.00005 -0.00003 2.05125 R34 2.58534 0.00002 -0.00005 0.00005 0.00000 2.58535 R35 2.04119 -0.00003 0.00007 -0.00010 -0.00003 2.04116 R36 2.78753 0.00002 -0.00008 0.00007 -0.00000 2.78753 R37 2.64782 0.00004 -0.00001 0.00007 0.00006 2.64788 R38 2.64671 0.00003 0.00028 -0.00011 0.00017 2.64688 R39 2.61847 0.00003 -0.00023 0.00018 -0.00005 2.61842 R40 2.04968 -0.00004 0.00008 -0.00013 -0.00005 2.04963 R41 2.64578 0.00001 0.00016 -0.00008 0.00008 2.64586 R42 2.04869 -0.00003 0.00008 -0.00009 -0.00001 2.04867 R43 2.64357 0.00003 0.00008 -0.00001 0.00007 2.64365 R44 2.71776 -0.00005 -0.00015 -0.00001 -0.00016 2.71761 R45 2.62077 -0.00000 -0.00028 0.00015 -0.00012 2.62065 R46 2.04899 -0.00003 0.00011 -0.00011 -0.00000 2.04899 R47 2.04746 -0.00002 -0.00003 -0.00002 -0.00005 2.04741 A1 1.55345 -0.00002 0.00025 -0.00022 0.00003 1.55348 A2 1.87000 0.00002 -0.00036 0.00031 -0.00005 1.86995 A3 1.79492 -0.00011 0.00087 -0.00078 0.00009 1.79502 A4 1.79471 0.00000 0.00045 -0.00038 0.00007 1.79478 A5 1.91169 0.00002 -0.00027 0.00021 -0.00006 1.91163 A6 2.09769 -0.00003 -0.00025 0.00001 -0.00024 2.09745 A7 2.27379 0.00001 0.00052 -0.00022 0.00030 2.27409 A8 1.94970 -0.00004 0.00016 -0.00017 -0.00001 1.94969 A9 1.99892 0.00004 -0.00070 0.00062 -0.00008 1.99883 A10 2.15926 -0.00001 0.00040 -0.00029 0.00012 2.15937 A11 2.12501 -0.00003 0.00030 -0.00033 -0.00003 2.12498 A12 1.92451 0.00004 -0.00035 0.00032 -0.00002 1.92449 A13 2.21644 0.00001 0.00017 -0.00003 0.00014 2.21658 A14 2.14221 -0.00006 0.00017 -0.00029 -0.00012 2.14210 A15 1.92523 0.00003 -0.00023 0.00005 -0.00017 1.92506 A16 1.88712 -0.00000 0.00010 0.00012 0.00022 1.88733 A17 1.90398 -0.00000 0.00008 -0.00007 0.00002 1.90400 A18 1.96133 0.00000 0.00020 0.00004 0.00024 1.96156 A19 1.87455 -0.00003 -0.00032 -0.00003 -0.00034 1.87421 A20 1.91111 0.00000 0.00016 -0.00012 0.00003 1.91115 A21 1.97991 -0.00003 -0.00038 0.00006 -0.00032 1.97959 A22 2.00822 -0.00001 -0.00017 0.00005 -0.00012 2.00810 A23 2.00143 -0.00001 0.00002 0.00002 0.00004 2.00147 A24 2.11709 0.00005 0.00032 -0.00002 0.00030 2.11739 A25 2.10583 0.00004 0.00036 -0.00004 0.00032 2.10616 A26 2.03531 0.00003 -0.00038 0.00010 -0.00029 2.03502 A27 2.14840 -0.00002 -0.00011 -0.00009 -0.00020 2.14820 A28 1.94523 -0.00002 0.00027 -0.00014 0.00013 1.94536 A29 2.07547 0.00001 -0.00007 0.00024 0.00016 2.07563 A30 2.10567 0.00001 0.00011 0.00001 0.00012 2.10579 A31 2.09989 0.00006 0.00017 0.00008 0.00025 2.10015 A32 2.08519 -0.00004 -0.00006 -0.00007 -0.00013 2.08506 A33 2.09799 -0.00002 -0.00011 -0.00000 -0.00012 2.09787 A34 2.11077 -0.00002 0.00044 -0.00031 0.00013 2.11090 A35 2.07387 0.00005 0.00001 0.00012 0.00013 2.07400 A36 2.08133 -0.00004 -0.00042 0.00010 -0.00032 2.08101 A37 2.01230 -0.00003 0.00034 -0.00019 0.00015 2.01245 A38 2.06706 0.00001 -0.00029 0.00013 -0.00016 2.06690 A39 2.18319 0.00002 0.00008 -0.00006 0.00002 2.18321 A40 2.16131 0.00002 -0.00005 -0.00007 -0.00012 2.16119 A41 2.06285 -0.00003 -0.00020 -0.00002 -0.00022 2.06263 A42 2.13215 0.00003 0.00014 -0.00012 0.00003 2.13218 A43 2.07838 0.00001 0.00009 0.00016 0.00025 2.07862 A44 2.18333 0.00001 -0.00022 0.00027 0.00005 2.18339 A45 2.03366 -0.00003 0.00011 -0.00023 -0.00012 2.03354 A46 2.13113 -0.00003 -0.00012 0.00000 -0.00012 2.13101 A47 1.93678 -0.00000 0.00027 -0.00022 0.00006 1.93683 A48 1.94773 0.00002 0.00005 -0.00001 0.00004 1.94777 A49 1.99291 0.00002 -0.00023 0.00018 -0.00004 1.99287 A50 2.19277 -0.00003 -0.00018 0.00009 -0.00009 2.19268 A51 2.09743 0.00001 0.00040 -0.00027 0.00014 2.09757 A52 1.93205 0.00003 -0.00025 0.00023 -0.00002 1.93203 A53 2.10118 -0.00002 0.00054 -0.00035 0.00019 2.10137 A54 2.24994 -0.00001 -0.00029 0.00012 -0.00017 2.24977 A55 1.99658 0.00001 0.00007 -0.00003 0.00004 1.99662 A56 2.07839 0.00000 0.00000 0.00001 0.00001 2.07840 A57 2.20819 -0.00001 -0.00007 0.00002 -0.00005 2.20814 A58 2.11672 -0.00002 -0.00003 -0.00003 -0.00007 2.11665 A59 2.08723 0.00001 -0.00003 0.00005 0.00002 2.08725 A60 2.07923 0.00001 0.00006 -0.00002 0.00005 2.07928 A61 2.10661 -0.00001 -0.00003 0.00000 -0.00003 2.10658 A62 2.10028 0.00002 -0.00008 0.00012 0.00004 2.10032 A63 2.07626 -0.00001 0.00011 -0.00012 -0.00001 2.07625 A64 2.08745 -0.00003 0.00008 -0.00012 -0.00004 2.08741 A65 2.10286 -0.00000 0.00006 -0.00007 -0.00001 2.10285 A66 2.09287 0.00004 -0.00014 0.00020 0.00005 2.09292 A67 2.09927 0.00006 -0.00012 0.00022 0.00009 2.09936 A68 2.09115 -0.00004 0.00001 -0.00008 -0.00007 2.09108 A69 2.09277 -0.00002 0.00011 -0.00014 -0.00002 2.09274 A70 2.08801 -0.00004 0.00015 -0.00019 -0.00005 2.08796 A71 2.09240 0.00003 -0.00019 0.00022 0.00003 2.09243 A72 2.10277 0.00000 0.00004 -0.00003 0.00002 2.10279 A73 2.10577 0.00001 -0.00013 0.00011 -0.00002 2.10575 A74 2.07767 0.00001 -0.00008 0.00010 0.00001 2.07768 A75 2.09974 -0.00002 0.00022 -0.00021 0.00001 2.09975 A76 3.14090 0.00005 -0.00039 0.00037 -0.00002 3.14089 A77 3.14139 0.00001 0.00002 0.00043 0.00045 3.14184 D1 0.00915 0.00001 0.00010 0.00017 0.00028 0.00943 D2 3.13829 0.00001 -0.00019 0.00027 0.00008 3.13837 D3 -0.01041 -0.00001 -0.00005 -0.00021 -0.00026 -0.01067 D4 3.12668 -0.00000 -0.00000 -0.00012 -0.00013 3.12655 D5 -0.89415 0.00000 -0.00099 0.00049 -0.00051 -0.89465 D6 1.65193 0.00003 -0.00121 0.00062 -0.00059 1.65134 D7 2.87281 -0.00002 -0.00114 0.00044 -0.00069 2.87212 D8 -0.00659 -0.00003 -0.00018 -0.00028 -0.00046 -0.00705 D9 3.13436 -0.00000 0.00014 -0.00011 0.00003 3.13439 D10 0.00566 0.00002 0.00002 0.00016 0.00018 0.00584 D11 -3.12904 -0.00001 0.00045 -0.00051 -0.00006 -3.12911 D12 -0.00086 -0.00001 -0.00024 -0.00016 -0.00040 -0.00126 D13 3.13427 -0.00000 0.00063 -0.00030 0.00032 3.13459 D14 0.00471 0.00003 0.00026 0.00028 0.00054 0.00525 D15 -3.13626 0.00000 -0.00005 0.00011 0.00006 -3.13620 D16 -0.00322 -0.00000 0.00014 -0.00000 0.00014 -0.00308 D17 3.13184 0.00002 -0.00026 0.00063 0.00037 3.13220 D18 -3.13749 -0.00001 -0.00083 0.00016 -0.00067 -3.13816 D19 -0.00243 0.00001 -0.00124 0.00079 -0.00044 -0.00288 D20 -0.83162 -0.00000 -0.00071 0.00014 -0.00057 -0.83219 D21 -2.98265 -0.00002 -0.00088 -0.00002 -0.00090 -2.98355 D22 1.22345 -0.00002 -0.00117 0.00010 -0.00107 1.22238 D23 2.30199 0.00001 0.00035 -0.00004 0.00031 2.30230 D24 0.15095 -0.00001 0.00018 -0.00019 -0.00001 0.15094 D25 -1.92613 -0.00001 -0.00011 -0.00007 -0.00019 -1.92632 D26 -0.00514 -0.00001 -0.00012 -0.00009 -0.00021 -0.00535 D27 -3.13502 -0.00000 0.00016 -0.00019 -0.00003 -3.13505 D28 -0.00324 0.00000 0.00007 -0.00008 -0.00000 -0.00324 D29 -3.13769 0.00000 -0.00010 0.00017 0.00008 -3.13761 D30 1.20064 0.00000 0.00068 0.00002 0.00070 1.20133 D31 -1.30410 -0.00001 0.00112 -0.00015 0.00097 -1.30313 D32 -2.60762 -0.00000 0.00068 0.00009 0.00077 -2.60685 D33 -2.97535 0.00002 0.00078 0.00023 0.00101 -2.97434 D34 0.80310 0.00001 0.00122 0.00006 0.00128 0.80438 D35 -0.50042 0.00001 0.00078 0.00030 0.00108 -0.49934 D36 -0.87248 0.00000 0.00089 0.00008 0.00097 -0.87151 D37 2.90597 -0.00001 0.00133 -0.00009 0.00124 2.90721 D38 1.60245 -0.00000 0.00089 0.00015 0.00104 1.60349 D39 -0.03893 -0.00002 0.00000 -0.00029 -0.00028 -0.03921 D40 -2.56225 -0.00000 0.00033 -0.00000 0.00033 -2.56193 D41 2.45628 -0.00002 -0.00051 -0.00011 -0.00062 2.45566 D42 -0.06704 0.00000 -0.00018 0.00017 -0.00001 -0.06706 D43 0.07272 0.00000 0.00003 0.00003 0.00006 0.07278 D44 2.66604 -0.00001 -0.00006 0.00008 0.00002 2.66605 D45 -2.39459 0.00001 0.00017 -0.00006 0.00011 -2.39447 D46 0.19873 0.00000 0.00008 -0.00001 0.00007 0.19880 D47 -2.88636 0.00002 0.00136 0.00031 0.00167 -2.88469 D48 0.27086 0.00002 0.00175 -0.00009 0.00165 0.27251 D49 -0.29366 -0.00000 0.00097 0.00007 0.00104 -0.29262 D50 2.86356 -0.00000 0.00136 -0.00034 0.00102 2.86458 D51 2.27950 0.00001 0.00151 0.00025 0.00176 2.28126 D52 -0.84646 0.00001 0.00190 -0.00016 0.00174 -0.84472 D53 0.08931 -0.00003 -0.00211 -0.00041 -0.00252 0.08678 D54 3.08415 -0.00002 -0.00185 -0.00024 -0.00209 3.08206 D55 -2.46178 -0.00002 -0.00161 -0.00021 -0.00182 -2.46360 D56 0.53306 -0.00001 -0.00135 -0.00004 -0.00139 0.53167 D57 1.25942 -0.00003 -0.00209 -0.00048 -0.00257 1.25685 D58 -2.02892 -0.00002 -0.00183 -0.00031 -0.00214 -2.03106 D59 -0.19802 -0.00000 -0.00017 -0.00044 -0.00061 -0.19863 D60 -2.55235 0.00000 -0.00046 -0.00015 -0.00061 -2.55296 D61 2.32196 -0.00000 0.00046 -0.00028 0.00018 2.32214 D62 -0.03237 0.00000 0.00017 0.00001 0.00018 -0.03219 D63 3.13620 -0.00000 -0.00065 0.00036 -0.00029 3.13591 D64 -0.20603 -0.00001 -0.00047 -0.00015 -0.00062 -0.20664 D65 -0.02114 0.00000 -0.00104 0.00077 -0.00027 -0.02141 D66 2.91982 -0.00000 -0.00086 0.00026 -0.00060 2.91923 D67 -2.82911 0.00000 0.00058 -0.00037 0.00021 -2.82890 D68 0.51818 0.00001 -0.00003 0.00021 0.00018 0.51837 D69 0.50885 0.00001 0.00035 0.00018 0.00053 0.50938 D70 -2.42704 0.00002 -0.00026 0.00076 0.00050 -2.42654 D71 -0.27181 -0.00004 -0.00086 -0.00017 -0.00102 -0.27283 D72 2.64847 -0.00005 -0.00025 -0.00077 -0.00101 2.64746 D73 2.72983 0.00004 0.00159 0.00030 0.00188 2.73172 D74 -0.25892 0.00003 0.00135 0.00011 0.00146 -0.25746 D75 -0.12780 -0.00001 0.00102 -0.00008 0.00094 -0.12687 D76 3.00065 -0.00002 0.00071 0.00002 0.00073 3.00138 D77 1.18920 0.00002 0.00071 0.00030 0.00101 1.19021 D78 -1.96554 0.00002 0.00039 0.00041 0.00081 -1.96473 D79 -2.74396 0.00001 0.00108 -0.00006 0.00102 -2.74294 D80 0.38449 0.00001 0.00077 0.00004 0.00081 0.38530 D81 0.01007 0.00001 0.00000 0.00021 0.00021 0.01027 D82 -3.13930 0.00000 0.00019 -0.00006 0.00013 -3.13917 D83 -3.12653 0.00000 -0.00006 0.00012 0.00006 -3.12648 D84 0.00729 -0.00000 0.00013 -0.00016 -0.00002 0.00726 D85 -3.01490 -0.00000 -0.00002 -0.00017 -0.00019 -3.01509 D86 0.12763 -0.00000 0.00009 -0.00029 -0.00021 0.12742 D87 0.13479 0.00000 -0.00022 0.00011 -0.00011 0.13468 D88 -3.00587 -0.00000 -0.00011 -0.00001 -0.00012 -3.00599 D89 -3.13344 -0.00000 0.00006 -0.00005 0.00000 -3.13344 D90 0.01730 -0.00000 -0.00001 -0.00003 -0.00004 0.01725 D91 0.00722 0.00000 -0.00005 0.00007 0.00002 0.00723 D92 -3.12523 0.00000 -0.00012 0.00009 -0.00003 -3.12526 D93 3.13497 0.00000 -0.00006 0.00006 0.00000 3.13497 D94 -0.00524 0.00000 -0.00009 0.00009 -0.00000 -0.00525 D95 -0.00570 -0.00000 0.00004 -0.00006 -0.00001 -0.00572 D96 3.13726 -0.00000 0.00001 -0.00003 -0.00002 3.13725 D97 -0.00372 -0.00000 0.00005 -0.00005 -0.00000 -0.00372 D98 -3.14086 -0.00000 -0.00002 -0.00001 -0.00002 -3.14088 D99 3.12885 0.00000 0.00012 -0.00007 0.00005 3.12889 D100 -0.00829 0.00000 0.00005 -0.00003 0.00002 -0.00826 D101 -0.00136 -0.00000 -0.00004 0.00003 -0.00002 -0.00138 D102 -3.14045 -0.00000 -0.00004 0.00002 -0.00002 -3.14047 D103 3.13580 -0.00000 0.00002 -0.00002 0.00000 3.13581 D104 -0.00329 -0.00000 0.00003 -0.00002 0.00000 -0.00329 D105 0.00285 0.00000 0.00004 -0.00002 0.00002 0.00287 D106 -3.14011 0.00000 -0.00002 0.00004 0.00001 -3.14010 D107 -3.14125 0.00000 0.00003 -0.00001 0.00002 -3.14123 D108 -0.00102 0.00000 -0.00003 0.00004 0.00001 -0.00101 D109 0.00073 0.00000 -0.00004 0.00003 -0.00001 0.00073 D110 3.14093 -0.00000 -0.00001 0.00001 -0.00000 3.14093 D111 -3.13949 -0.00000 0.00003 -0.00002 0.00000 -3.13949 D112 0.00071 -0.00000 0.00005 -0.00005 0.00001 0.00072 Item Value Threshold Converged? Maximum Force 0.000256 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.005911 0.000006 NO RMS Displacement 0.001162 0.000004 NO Predicted change in Energy=-6.600358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.610716 5.316600 7.279425 2 9 0 -1.119120 7.949494 3.840458 3 9 0 3.884408 9.617312 3.853758 4 8 0 3.105886 5.629130 4.900452 5 1 0 3.257573 5.388585 3.964511 6 7 0 5.283331 7.429272 0.956692 7 7 0 4.369647 6.034070 2.468356 8 7 0 4.959652 7.078461 3.088904 9 7 0 2.046690 7.545199 8.476416 10 7 0 -0.367474 9.396240 15.460132 11 6 0 4.586843 6.290961 1.190926 12 6 0 5.495939 7.899307 2.173418 13 6 0 4.934307 7.176044 4.540106 14 6 0 3.530547 6.932008 5.059336 15 6 0 2.416240 8.010786 4.917999 16 6 0 1.056966 7.521430 4.582002 17 6 0 0.112022 8.379526 4.153842 18 6 0 0.347099 9.810367 4.268940 19 6 0 1.636047 10.187554 4.209237 20 6 0 2.660735 9.350585 4.356690 21 6 0 3.062235 7.584599 6.291623 22 6 0 2.278507 6.925611 7.356941 23 6 0 0.978660 5.535042 8.857994 24 6 0 1.310238 6.769778 9.345024 25 6 0 0.949611 7.318130 10.666071 26 6 0 0.334319 6.521667 11.640967 27 6 0 -0.008040 7.051659 12.874581 28 6 0 0.268266 8.396261 13.150367 29 6 0 0.887696 9.200950 12.188150 30 6 0 1.224413 8.660595 10.956154 31 6 0 -0.083864 8.950652 14.429731 32 1 0 4.230060 5.634769 0.410407 33 1 0 6.014547 8.809569 2.437375 34 1 0 0.825699 6.469797 4.697657 35 1 0 -0.477134 10.447043 4.585166 36 1 0 3.689004 8.376941 6.688628 37 1 0 0.402591 4.752262 9.329263 38 1 0 0.126326 5.475806 11.442693 39 1 0 -0.483383 6.432102 13.626576 40 1 0 1.099941 10.241048 12.409077 41 1 0 1.703900 9.274012 10.202725 42 1 0 5.315062 8.155171 4.820166 43 1 0 5.578296 6.399604 4.962064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119631 0.000000 3 F 5.949873 5.274190 0.000000 4 O 2.827141 4.935418 4.196100 0.000000 5 H 3.702159 5.072384 4.276367 0.978190 0.000000 6 N 7.611074 7.041173 3.890694 4.851290 4.161138 7 N 5.592214 5.973112 3.872262 2.770588 1.972774 8 N 5.646238 6.186679 2.861279 2.969632 2.553320 9 N 2.567005 5.628313 5.388861 4.192939 5.145339 10 N 9.353109 11.733493 12.362656 11.737214 12.702424 11 C 6.846644 6.506056 4.318414 4.048683 3.205310 12 C 6.916404 6.822063 2.893461 4.278174 3.810777 13 C 4.691233 6.142614 2.744658 2.421966 2.517490 14 C 3.350238 4.913282 2.964707 1.379519 1.911887 15 C 3.672036 3.696433 2.422612 2.479558 2.914262 16 C 3.527606 2.338477 3.594091 2.807184 3.126179 17 C 4.625675 1.341211 3.981590 4.133440 4.344659 18 C 5.554610 2.407539 3.566819 5.049006 5.302423 19 C 5.757855 3.568733 2.346629 4.839156 5.071423 20 C 5.090969 4.064093 1.349614 3.787224 4.025849 21 C 2.868185 4.860564 3.278883 2.400234 3.205634 22 C 1.743810 4.995784 4.700687 2.898234 3.850923 23 C 1.714377 5.950287 7.081714 4.494005 5.400099 24 C 2.543366 6.131374 6.699910 4.927439 5.886402 25 C 3.989054 7.160116 7.765750 6.383151 7.345798 26 C 4.701534 8.062203 9.100921 7.342531 8.292000 27 C 6.077546 9.146364 10.154258 8.677953 9.634282 28 C 6.764203 9.423314 10.049596 9.152607 10.117412 29 C 6.301311 8.676256 8.866551 8.413609 9.369028 30 C 4.984964 7.525353 7.644273 7.028603 7.982660 31 C 8.197854 10.686757 11.315601 10.583676 11.548782 32 H 7.358370 6.762908 5.276059 4.628640 3.692965 33 H 7.418896 7.321037 2.682552 4.964096 4.651471 34 H 2.934560 2.589712 4.469308 2.438668 2.760532 35 H 6.159513 2.684118 4.499607 6.012464 6.318326 36 H 3.746200 5.604715 3.100514 3.329875 4.066598 37 H 2.445379 6.531835 8.110050 5.262231 6.110352 38 H 4.422845 8.090997 9.426938 7.190424 8.107744 39 H 6.776128 9.923444 11.168309 9.469576 10.413414 40 H 7.129124 9.143121 9.018635 9.037315 9.975594 41 H 4.920922 7.085353 6.721744 6.585198 7.511708 42 H 5.275190 6.511592 2.262426 3.356753 3.552380 43 H 4.720673 6.965309 3.801479 2.590413 2.720850 6 7 8 9 10 6 N 0.000000 7 N 2.250896 0.000000 8 N 2.184986 1.350532 0.000000 9 N 8.187523 6.616375 6.142351 0.000000 10 N 15.689178 14.231329 13.667393 7.617534 0.000000 11 C 1.354885 1.320982 2.088412 7.816895 15.420708 12 C 1.321574 2.198779 1.341457 7.193782 14.599903 13 C 3.609266 2.432096 1.454700 4.895829 12.340385 14 C 4.489010 2.867675 2.438523 3.775482 11.377326 15 C 4.924462 3.704586 3.268603 3.607724 10.991138 16 C 5.568980 4.201618 4.201967 4.018280 11.130033 17 C 6.153632 5.144841 5.130924 4.808710 11.362034 18 C 6.403670 5.803741 5.489211 5.071731 11.221626 19 C 5.611582 5.268269 4.686998 5.035820 11.455257 20 C 4.704194 4.181561 3.472009 4.539671 11.509064 21 C 5.780907 4.327914 3.756831 2.409607 9.955225 22 C 7.088429 5.391287 5.042623 1.300327 8.875073 23 C 9.195046 7.250882 7.177244 2.308034 7.765897 24 C 9.305080 7.562395 7.249313 1.377722 6.863495 25 C 10.633228 8.974853 8.576208 2.459620 5.388531 26 C 11.809750 10.032867 9.738661 3.740884 4.831325 27 C 13.045201 11.335305 10.974432 4.879483 3.508750 28 C 13.220123 11.683605 11.179389 5.072763 2.595984 29 C 12.190410 10.799421 10.192255 4.226316 3.509908 30 C 10.861870 9.425171 8.851485 2.840660 4.833331 31 C 14.582324 13.092544 12.552152 6.477386 1.157889 32 H 2.151290 2.100972 3.129042 8.571893 16.179623 33 H 2.152282 3.226461 2.129326 7.335703 14.514357 34 H 5.897957 4.209419 4.477514 4.114162 11.216889 35 H 7.446861 6.888142 6.568470 5.471034 10.926165 36 H 6.024537 4.874732 4.032196 2.566160 9.717678 37 H 10.054251 8.028239 8.069702 3.351254 7.729624 38 H 11.847655 9.942643 9.783421 4.094994 5.635021 39 H 13.956192 12.174408 11.878002 5.845032 3.487331 40 H 12.512552 11.278633 10.571894 4.861045 3.489404 41 H 10.084866 8.799085 8.125689 2.467072 5.652066 42 H 3.931204 3.305130 2.069514 4.941912 12.126019 43 H 4.146109 2.795179 2.086216 5.112269 12.431470 11 12 13 14 15 11 C 0.000000 12 C 2.092492 0.000000 13 C 3.481538 2.537667 0.000000 14 C 4.060948 3.623114 1.516475 0.000000 15 C 4.643317 4.126705 2.679601 1.557375 0.000000 16 C 5.047127 5.064440 3.892920 2.587251 1.483236 17 C 5.758906 5.756670 4.985178 3.821196 2.455468 18 C 6.311563 5.878258 5.296760 4.363945 2.817998 19 C 5.744635 4.927412 4.478525 3.861395 2.418545 20 C 4.805544 3.861510 3.151413 2.664545 1.473060 21 C 5.478598 4.793909 2.596032 1.470959 1.576638 22 C 6.614449 6.178095 3.879504 2.616607 2.673016 23 C 8.507310 8.407087 6.081463 4.784709 4.870268 24 C 8.800836 8.380206 6.032095 4.829411 4.728837 25 C 10.201123 9.650493 7.309271 6.184319 5.972530 26 C 11.284527 10.870818 8.485890 7.328173 7.193759 27 C 12.577734 12.063464 9.690497 8.579858 8.372828 28 C 12.888391 12.168358 9.869015 8.845976 8.516706 29 C 11.962051 11.100677 8.886387 7.934276 7.523831 30 C 10.596263 9.796017 7.558629 6.563439 6.188863 31 C 14.288297 13.507655 11.231027 10.244179 9.879622 32 H 1.080321 3.136685 4.463845 4.876956 5.408677 33 H 3.152041 1.080372 2.873465 4.070648 4.442901 34 H 5.145420 5.497856 4.171842 2.767789 2.225538 35 H 7.378195 6.927127 6.323382 5.351805 3.797070 36 H 5.948290 4.886744 2.758456 2.183467 2.211136 37 H 9.279445 9.330177 7.024756 5.724306 5.842261 38 H 11.209791 10.982966 8.582144 7.379464 7.364880 39 H 13.430283 13.003069 10.605129 9.474130 9.313397 40 H 12.393893 11.383200 9.274552 8.418805 7.926093 41 H 9.920810 8.985496 6.848522 5.939366 5.480100 42 H 4.144510 2.665231 1.087243 2.176654 2.904064 43 H 3.900803 3.167403 1.093449 2.118064 3.549148 16 17 18 19 20 16 C 0.000000 17 C 1.346316 0.000000 18 C 2.416847 1.454584 0.000000 19 C 2.753635 2.365309 1.344329 0.000000 20 C 2.443082 2.734966 2.360510 1.331256 0.000000 21 C 2.635887 3.729044 4.051821 3.625702 2.650259 22 C 3.089895 4.131268 4.646279 4.578326 3.876610 23 C 4.715503 5.565177 6.303705 6.609763 6.135918 24 C 4.828613 5.565553 5.994952 6.177674 5.776494 25 C 6.088411 6.651109 6.891847 7.098979 6.845956 26 C 7.165942 7.717389 8.072329 8.388315 8.153262 27 C 8.373875 8.822071 9.043984 9.360825 9.217477 28 C 8.648945 8.997898 8.993646 9.220812 9.163155 29 C 7.791208 8.113354 7.961000 8.074433 8.031054 30 C 6.477310 6.898396 6.841819 6.929786 6.789112 31 C 10.016084 10.293613 10.206200 10.437746 10.447916 32 H 5.570478 6.205259 6.884859 6.472083 5.642980 33 H 5.553048 6.162061 6.039553 4.920325 3.901862 34 H 1.082955 2.110008 3.401803 3.836265 3.432572 35 H 3.303435 2.192664 1.088447 2.161988 3.331763 36 H 3.478131 4.384056 4.367829 3.693282 2.728233 37 H 5.534707 6.326646 7.155025 7.568255 7.139347 38 H 7.219400 7.845963 8.384503 8.763715 8.464548 39 H 9.239244 9.689151 9.983372 10.357687 10.214392 40 H 8.286209 8.519985 8.186213 8.217521 8.250451 41 H 5.923056 6.318478 6.110515 6.063090 5.924317 42 H 4.311582 5.250328 5.265376 4.247230 2.947759 43 H 4.673903 5.869707 6.283244 5.518753 4.193678 21 22 23 24 25 21 C 0.000000 22 C 1.477633 0.000000 23 C 3.889503 2.424138 0.000000 24 C 3.613404 2.216822 1.368107 0.000000 25 C 4.865181 3.587531 2.539565 1.475096 0.000000 26 C 6.098101 4.721855 3.022176 2.507056 1.401199 27 C 7.283265 5.973988 4.405301 3.778238 2.421903 28 C 7.450331 6.306161 5.207275 4.267528 2.792548 29 C 6.489240 5.518342 4.953494 3.764639 2.421894 30 C 5.127690 4.132265 3.772500 2.485618 1.400670 31 C 8.831356 7.726962 6.621149 5.705610 4.230643 32 H 6.305106 7.330019 9.052253 9.467893 10.898335 33 H 5.007187 6.458284 8.792442 8.602726 9.776984 34 H 2.964052 3.064345 4.266798 4.682178 6.029676 35 H 4.861349 5.260873 6.671143 6.274809 6.985922 36 H 1.085476 2.131315 4.486480 3.911259 4.944230 37 H 4.931845 3.483183 1.080136 2.212338 2.944480 38 H 6.292860 4.840163 2.722251 2.734268 2.162197 39 H 8.228073 6.868763 5.067708 4.654330 3.406333 40 H 6.952018 6.156721 5.896728 4.634907 3.406482 41 H 4.471679 3.734119 4.039081 2.676156 2.146885 42 H 2.750631 4.143394 6.478697 6.199377 7.343869 43 H 3.082613 4.111049 6.089531 6.128922 7.402980 26 27 28 29 30 26 C 0.000000 27 C 1.385606 0.000000 28 C 2.407645 1.400128 0.000000 29 C 2.790017 2.427547 1.398957 0.000000 30 C 2.415833 2.790694 2.408041 1.386786 0.000000 31 C 3.721834 2.455691 1.438095 2.455864 3.723098 32 H 11.920104 13.241024 13.624546 12.751639 11.375514 33 H 11.054664 12.177728 12.163831 11.023402 9.774312 34 H 6.960869 8.239889 8.687365 7.973113 6.642842 35 H 8.114885 8.970121 8.838778 7.824377 6.831994 36 H 6.262717 7.327382 7.311354 6.226641 4.936239 37 H 2.911946 4.245600 5.281819 5.310310 4.312450 38 H 1.084619 2.133465 3.386053 3.874544 3.403732 39 H 2.149256 1.084112 2.156310 3.408144 3.874777 40 H 3.874269 3.408301 2.155095 1.084278 2.150421 41 H 3.394067 3.874068 3.394125 2.147891 1.083441 42 H 8.602294 9.717343 9.742717 8.659239 7.391835 43 H 8.492464 9.707742 9.961494 9.059006 7.745805 31 32 33 34 35 31 C 0.000000 32 H 15.038168 0.000000 33 H 13.454633 4.168015 0.000000 34 H 10.084405 5.537821 6.124341 0.000000 35 H 9.965406 7.921129 7.031092 4.186707 0.000000 36 H 8.630664 6.872286 4.865025 3.974881 5.105544 37 H 6.624039 9.745478 9.770052 4.957895 7.463974 38 H 4.587062 11.771883 11.264141 6.853660 8.491350 39 H 2.673531 14.054160 13.155746 9.024451 9.892769 40 H 2.673866 13.228134 11.208806 8.588570 7.983932 41 H 4.600896 10.747794 8.893709 6.240243 6.139208 42 H 11.051016 5.193807 2.568114 4.796861 6.233574 43 H 11.322748 4.808357 3.517428 4.760464 7.293288 36 37 38 39 40 36 H 0.000000 37 H 5.559835 0.000000 38 H 6.611383 2.250872 0.000000 39 H 8.326244 4.698267 2.460812 0.000000 40 H 6.549937 6.332323 4.958765 4.300847 0.000000 41 H 4.134520 4.785662 4.295652 4.958166 2.483528 42 H 2.486845 7.486262 8.829487 10.683810 8.928029 43 H 3.234240 6.969511 8.519150 10.574440 9.501071 41 42 43 41 H 0.000000 42 H 6.577556 0.000000 43 H 7.123040 1.780855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270323 0.0637448 0.0618247 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7928282604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.001915 -0.000622 0.000351 Rot= 1.000000 0.000010 0.000011 -0.000050 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2033 757. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117356 A.U. after 8 cycles NFock= 8 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 -0.000036228 -0.000071108 -0.000009509 2 9 -0.000066334 -0.000060268 -0.000009748 3 9 -0.000060397 -0.000024009 0.000068577 4 8 0.000013693 -0.000074391 -0.000174870 5 1 -0.000021883 0.000037253 0.000201545 6 7 0.000052290 0.000088670 -0.000235616 7 7 0.000017950 0.000033601 0.000027563 8 7 0.000029374 -0.000033258 -0.000141301 9 7 -0.000008382 0.000045455 0.000042104 10 7 -0.000015718 0.000044189 0.000050275 11 6 0.000003571 -0.000025930 0.000133268 12 6 -0.000085366 -0.000048773 0.000137094 13 6 -0.000044755 0.000009922 0.000018855 14 6 0.000127531 0.000041891 -0.000026439 15 6 -0.000089978 -0.000000978 0.000152392 16 6 -0.000010891 0.000059025 -0.000002233 17 6 0.000093444 0.000020882 -0.000023453 18 6 -0.000072461 0.000045871 0.000031467 19 6 0.000040106 -0.000028370 -0.000088217 20 6 0.000071653 0.000044824 -0.000025670 21 6 -0.000047239 -0.000027867 -0.000071881 22 6 0.000002720 -0.000012210 0.000020288 23 6 0.000030098 0.000016183 -0.000023879 24 6 0.000004079 0.000001819 -0.000003727 25 6 0.000010392 0.000060826 -0.000003521 26 6 0.000015355 -0.000051373 -0.000071370 27 6 -0.000038436 0.000043285 0.000123279 28 6 0.000011945 -0.000037989 -0.000070779 29 6 -0.000007697 0.000089608 0.000077513 30 6 -0.000000797 -0.000096758 -0.000047985 31 6 0.000015044 -0.000072257 -0.000034992 32 1 0.000002760 0.000013946 0.000008873 33 1 0.000003868 -0.000019525 0.000015293 34 1 0.000002720 0.000005628 -0.000003057 35 1 0.000030841 -0.000009605 0.000024476 36 1 0.000007859 -0.000000310 -0.000025498 37 1 0.000015311 0.000003744 -0.000025019 38 1 0.000002356 0.000023291 0.000015997 39 1 0.000010004 0.000000177 -0.000022441 40 1 -0.000000216 -0.000027390 -0.000013195 41 1 -0.000001751 0.000006806 0.000008570 42 1 0.000007682 -0.000017004 0.000003926 43 1 -0.000014120 0.000002474 -0.000006954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235616 RMS 0.000057561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206020 RMS 0.000030016 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= -7.19D-07 DEPred=-6.60D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.58D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.00699 0.01052 0.01103 0.01134 Eigenvalues --- 0.01444 0.01491 0.01601 0.01691 0.01725 Eigenvalues --- 0.01787 0.01809 0.01843 0.01916 0.02029 Eigenvalues --- 0.02091 0.02100 0.02146 0.02149 0.02153 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02334 0.02353 0.02383 0.02466 0.02518 Eigenvalues --- 0.02531 0.02560 0.02640 0.02924 0.03437 Eigenvalues --- 0.03536 0.04696 0.05727 0.05797 0.06812 Eigenvalues --- 0.07758 0.09174 0.09325 0.11342 0.12754 Eigenvalues --- 0.13983 0.15745 0.15857 0.15988 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16057 Eigenvalues --- 0.16413 0.17822 0.18025 0.20380 0.21051 Eigenvalues --- 0.22012 0.22541 0.22962 0.23114 0.23318 Eigenvalues --- 0.23880 0.24082 0.24335 0.24552 0.24660 Eigenvalues --- 0.24997 0.25013 0.25100 0.25870 0.26454 Eigenvalues --- 0.29814 0.30030 0.30380 0.31495 0.33200 Eigenvalues --- 0.33376 0.33958 0.34255 0.34449 0.35021 Eigenvalues --- 0.35091 0.35103 0.35229 0.35292 0.35380 Eigenvalues --- 0.35438 0.35480 0.35551 0.35623 0.35677 Eigenvalues --- 0.35918 0.35962 0.36603 0.40023 0.41884 Eigenvalues --- 0.42494 0.43387 0.44766 0.45768 0.46287 Eigenvalues --- 0.46729 0.47760 0.48065 0.48957 0.49397 Eigenvalues --- 0.50259 0.51453 0.51845 0.53875 0.54579 Eigenvalues --- 0.55072 0.56984 0.58151 0.59822 0.62442 Eigenvalues --- 0.64092 0.67907 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.25548873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43339 -0.05505 -0.27539 -0.21712 0.02918 RFO-DIIS coefs: 0.02036 0.06131 0.00142 -0.00210 0.00399 Iteration 1 RMS(Cart)= 0.00105871 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00004 0.00024 -0.00002 0.00022 3.29554 R2 3.23970 -0.00003 -0.00001 -0.00006 -0.00006 3.23964 R3 2.53452 0.00008 -0.00038 0.00028 -0.00010 2.53442 R4 2.55040 -0.00008 0.00030 -0.00024 0.00006 2.55046 R5 1.84851 -0.00021 0.00001 -0.00028 -0.00028 1.84824 R6 2.60691 0.00004 0.00027 -0.00007 0.00020 2.60711 R7 2.56036 0.00007 0.00007 0.00009 0.00016 2.56052 R8 2.49741 0.00010 -0.00020 0.00024 0.00005 2.49746 R9 2.55214 -0.00010 0.00025 -0.00022 0.00003 2.55217 R10 2.49629 -0.00002 -0.00009 0.00001 -0.00008 2.49622 R11 2.53499 -0.00006 0.00020 -0.00021 -0.00001 2.53497 R12 2.74898 0.00005 -0.00003 0.00006 0.00003 2.74902 R13 2.45726 0.00004 -0.00010 0.00009 -0.00002 2.45725 R14 2.60352 -0.00002 0.00027 -0.00017 0.00010 2.60362 R15 2.18809 0.00007 0.00003 0.00002 0.00005 2.18814 R16 2.04151 -0.00001 -0.00004 0.00001 -0.00003 2.04148 R17 2.04161 -0.00001 -0.00004 0.00001 -0.00003 2.04157 R18 2.86572 -0.00001 0.00034 -0.00022 0.00012 2.86584 R19 2.05459 -0.00001 -0.00004 -0.00001 -0.00006 2.05454 R20 2.06632 -0.00001 -0.00015 0.00006 -0.00009 2.06623 R21 2.94301 0.00004 -0.00021 0.00038 0.00017 2.94318 R22 2.77971 -0.00001 -0.00012 0.00003 -0.00009 2.77962 R23 2.80291 -0.00003 -0.00016 -0.00002 -0.00019 2.80273 R24 2.78368 0.00000 0.00008 -0.00000 0.00007 2.78375 R25 2.97941 -0.00005 -0.00026 -0.00007 -0.00033 2.97908 R26 2.54417 -0.00002 0.00016 -0.00011 0.00005 2.54422 R27 2.04649 -0.00001 -0.00001 0.00000 -0.00001 2.04648 R28 2.74877 0.00003 0.00005 -0.00003 0.00002 2.74878 R29 2.54041 0.00004 0.00002 0.00006 0.00008 2.54049 R30 2.05687 -0.00002 0.00005 -0.00006 -0.00001 2.05685 R31 2.51571 -0.00001 -0.00017 0.00010 -0.00008 2.51563 R32 2.79232 0.00001 0.00009 -0.00003 0.00007 2.79239 R33 2.05125 -0.00001 -0.00005 0.00002 -0.00003 2.05122 R34 2.58535 0.00002 -0.00001 0.00001 0.00001 2.58535 R35 2.04116 -0.00002 -0.00001 -0.00003 -0.00004 2.04112 R36 2.78753 0.00001 -0.00002 0.00003 0.00001 2.78754 R37 2.64788 0.00001 0.00009 -0.00003 0.00005 2.64794 R38 2.64688 -0.00004 0.00032 -0.00024 0.00008 2.64697 R39 2.61842 0.00007 -0.00016 0.00019 0.00003 2.61844 R40 2.04963 -0.00003 -0.00004 -0.00003 -0.00007 2.04956 R41 2.64586 -0.00004 0.00017 -0.00015 0.00002 2.64588 R42 2.04867 -0.00002 0.00001 -0.00004 -0.00004 2.04864 R43 2.64365 -0.00000 0.00012 -0.00007 0.00005 2.64370 R44 2.71761 0.00000 -0.00025 0.00014 -0.00011 2.71750 R45 2.62065 0.00006 -0.00025 0.00021 -0.00004 2.62060 R46 2.04899 -0.00003 0.00003 -0.00007 -0.00004 2.04895 R47 2.04741 -0.00000 -0.00008 0.00004 -0.00004 2.04737 A1 1.55348 -0.00004 0.00017 -0.00021 -0.00004 1.55344 A2 1.86995 0.00002 -0.00022 0.00025 0.00004 1.86998 A3 1.79502 -0.00015 0.00025 -0.00033 -0.00008 1.79494 A4 1.79478 -0.00002 0.00009 -0.00005 0.00004 1.79482 A5 1.91163 0.00003 -0.00009 0.00006 -0.00003 1.91160 A6 2.09745 0.00001 -0.00038 0.00021 -0.00017 2.09728 A7 2.27409 -0.00004 0.00047 -0.00027 0.00020 2.27429 A8 1.94969 -0.00003 0.00004 -0.00010 -0.00005 1.94964 A9 1.99883 0.00007 -0.00015 0.00016 0.00001 1.99884 A10 2.15937 -0.00004 0.00019 -0.00014 0.00004 2.15942 A11 2.12498 -0.00004 -0.00004 -0.00001 -0.00005 2.12492 A12 1.92449 0.00006 -0.00010 0.00015 0.00006 1.92455 A13 2.21658 -0.00001 0.00018 -0.00005 0.00014 2.21671 A14 2.14210 -0.00005 -0.00008 -0.00011 -0.00019 2.14191 A15 1.92506 0.00006 -0.00016 0.00014 -0.00002 1.92505 A16 1.88733 -0.00002 0.00021 -0.00003 0.00018 1.88751 A17 1.90400 -0.00002 0.00007 -0.00012 -0.00005 1.90396 A18 1.96156 -0.00002 0.00030 -0.00013 0.00017 1.96174 A19 1.87421 -0.00002 -0.00048 0.00019 -0.00030 1.87391 A20 1.91115 0.00001 0.00005 -0.00006 -0.00001 1.91114 A21 1.97959 -0.00000 -0.00035 0.00012 -0.00023 1.97936 A22 2.00810 0.00001 -0.00012 0.00008 -0.00003 2.00807 A23 2.00147 -0.00002 -0.00005 -0.00005 -0.00010 2.00137 A24 2.11739 0.00001 0.00034 -0.00007 0.00027 2.11766 A25 2.10616 0.00003 0.00041 -0.00008 0.00033 2.10649 A26 2.03502 0.00004 -0.00026 0.00002 -0.00025 2.03477 A27 2.14820 -0.00003 -0.00027 -0.00010 -0.00036 2.14784 A28 1.94536 -0.00001 0.00014 -0.00005 0.00009 1.94545 A29 2.07563 0.00002 0.00011 0.00020 0.00032 2.07595 A30 2.10579 0.00000 0.00016 -0.00000 0.00015 2.10594 A31 2.10015 0.00003 0.00034 -0.00007 0.00027 2.10042 A32 2.08506 -0.00001 -0.00020 0.00006 -0.00014 2.08492 A33 2.09787 -0.00001 -0.00014 0.00001 -0.00012 2.09775 A34 2.11090 -0.00005 0.00032 -0.00030 0.00001 2.11091 A35 2.07400 0.00005 0.00012 0.00008 0.00020 2.07420 A36 2.08101 -0.00000 -0.00047 0.00019 -0.00028 2.08074 A37 2.01245 -0.00003 0.00005 -0.00004 0.00001 2.01246 A38 2.06690 0.00003 -0.00019 0.00014 -0.00005 2.06685 A39 2.18321 -0.00000 0.00015 -0.00015 -0.00000 2.18320 A40 2.16119 0.00000 0.00014 -0.00013 0.00000 2.16119 A41 2.06263 -0.00003 -0.00027 0.00004 -0.00023 2.06239 A42 2.13218 0.00002 0.00021 -0.00012 0.00009 2.13227 A43 2.07862 0.00001 0.00009 0.00011 0.00020 2.07882 A44 2.18339 0.00002 -0.00003 0.00007 0.00004 2.18342 A45 2.03354 -0.00004 -0.00014 -0.00004 -0.00018 2.03336 A46 2.13101 0.00000 -0.00013 0.00010 -0.00003 2.13098 A47 1.93683 -0.00003 0.00025 -0.00028 -0.00003 1.93681 A48 1.94777 0.00002 0.00006 0.00000 0.00007 1.94784 A49 1.99287 0.00004 -0.00016 0.00018 0.00002 1.99289 A50 2.19268 -0.00002 -0.00016 0.00004 -0.00012 2.19256 A51 2.09757 -0.00002 0.00032 -0.00022 0.00010 2.09766 A52 1.93203 0.00005 -0.00015 0.00021 0.00006 1.93209 A53 2.10137 -0.00004 0.00039 -0.00033 0.00006 2.10143 A54 2.24977 -0.00001 -0.00024 0.00012 -0.00012 2.24966 A55 1.99662 -0.00001 0.00010 -0.00009 0.00002 1.99664 A56 2.07840 -0.00000 0.00003 -0.00002 0.00001 2.07840 A57 2.20814 0.00001 -0.00013 0.00011 -0.00002 2.20811 A58 2.11665 0.00000 -0.00013 0.00008 -0.00005 2.11661 A59 2.08725 0.00000 0.00003 -0.00001 0.00002 2.08727 A60 2.07928 -0.00001 0.00010 -0.00007 0.00003 2.07930 A61 2.10658 0.00000 -0.00006 0.00004 -0.00002 2.10657 A62 2.10032 0.00001 0.00004 0.00002 0.00006 2.10038 A63 2.07625 -0.00001 0.00001 -0.00006 -0.00005 2.07620 A64 2.08741 -0.00002 -0.00005 -0.00002 -0.00007 2.08734 A65 2.10285 -0.00000 -0.00001 -0.00002 -0.00003 2.10282 A66 2.09292 0.00002 0.00006 0.00003 0.00010 2.09302 A67 2.09936 0.00003 0.00012 0.00001 0.00013 2.09949 A68 2.09108 -0.00002 -0.00009 0.00002 -0.00007 2.09101 A69 2.09274 -0.00001 -0.00002 -0.00003 -0.00005 2.09269 A70 2.08796 -0.00002 -0.00004 -0.00005 -0.00009 2.08787 A71 2.09243 0.00002 0.00002 0.00006 0.00008 2.09251 A72 2.10279 0.00000 0.00002 -0.00001 0.00001 2.10280 A73 2.10575 0.00002 -0.00007 0.00009 0.00002 2.10578 A74 2.07768 0.00000 0.00003 -0.00000 0.00003 2.07771 A75 2.09975 -0.00002 0.00004 -0.00009 -0.00005 2.09970 A76 3.14089 0.00005 0.00004 0.00015 0.00020 3.14108 A77 3.14184 -0.00002 0.00009 -0.00050 -0.00041 3.14144 D1 0.00943 -0.00000 0.00010 -0.00007 0.00003 0.00946 D2 3.13837 -0.00000 -0.00021 0.00022 0.00001 3.13838 D3 -0.01067 0.00001 -0.00008 0.00007 -0.00001 -0.01068 D4 3.12655 0.00000 -0.00002 -0.00001 -0.00003 3.12652 D5 -0.89465 0.00001 -0.00040 0.00020 -0.00020 -0.89485 D6 1.65134 0.00003 -0.00047 0.00037 -0.00009 1.65124 D7 2.87212 -0.00001 -0.00056 0.00024 -0.00032 2.87180 D8 -0.00705 0.00001 -0.00004 -0.00005 -0.00009 -0.00715 D9 3.13439 -0.00000 -0.00001 -0.00002 -0.00003 3.13436 D10 0.00584 -0.00000 -0.00005 0.00008 0.00003 0.00587 D11 -3.12911 -0.00001 -0.00023 -0.00005 -0.00028 -3.12939 D12 -0.00126 0.00001 -0.00015 0.00005 -0.00009 -0.00135 D13 3.13459 0.00000 0.00077 -0.00038 0.00038 3.13497 D14 0.00525 -0.00001 0.00012 0.00000 0.00012 0.00537 D15 -3.13620 0.00000 0.00009 -0.00003 0.00006 -3.13614 D16 -0.00308 -0.00000 0.00013 -0.00009 0.00004 -0.00304 D17 3.13220 0.00001 0.00030 0.00004 0.00034 3.13254 D18 -3.13816 -0.00000 -0.00090 0.00040 -0.00050 -3.13865 D19 -0.00288 0.00001 -0.00073 0.00053 -0.00020 -0.00308 D20 -0.83219 -0.00001 -0.00104 0.00003 -0.00101 -0.83320 D21 -2.98355 -0.00001 -0.00145 0.00012 -0.00134 -2.98489 D22 1.22238 -0.00000 -0.00168 0.00027 -0.00141 1.22097 D23 2.30230 -0.00001 0.00008 -0.00051 -0.00043 2.30188 D24 0.15094 -0.00002 -0.00033 -0.00042 -0.00075 0.15019 D25 -1.92632 -0.00000 -0.00055 -0.00027 -0.00082 -1.92714 D26 -0.00535 0.00000 -0.00009 0.00004 -0.00005 -0.00540 D27 -3.13505 0.00000 0.00020 -0.00023 -0.00003 -3.13508 D28 -0.00324 0.00000 0.00003 0.00002 0.00004 -0.00319 D29 -3.13761 0.00000 -0.00002 0.00009 0.00007 -3.13754 D30 1.20133 0.00001 0.00052 0.00013 0.00065 1.20199 D31 -1.30313 -0.00001 0.00078 -0.00011 0.00067 -1.30246 D32 -2.60685 0.00001 0.00049 0.00011 0.00059 -2.60626 D33 -2.97434 0.00002 0.00088 0.00011 0.00099 -2.97335 D34 0.80438 -0.00000 0.00115 -0.00013 0.00101 0.80539 D35 -0.49934 0.00002 0.00085 0.00008 0.00093 -0.49841 D36 -0.87151 0.00001 0.00081 0.00009 0.00089 -0.87062 D37 2.90721 -0.00002 0.00107 -0.00016 0.00091 2.90812 D38 1.60349 0.00000 0.00077 0.00006 0.00083 1.60432 D39 -0.03921 -0.00003 -0.00032 -0.00036 -0.00069 -0.03989 D40 -2.56193 -0.00001 0.00033 -0.00011 0.00022 -2.56170 D41 2.45566 -0.00002 -0.00067 -0.00010 -0.00077 2.45489 D42 -0.06706 0.00000 -0.00001 0.00015 0.00014 -0.06692 D43 0.07278 0.00000 -0.00003 0.00012 0.00009 0.07287 D44 2.66605 -0.00001 -0.00024 0.00018 -0.00007 2.66598 D45 -2.39447 -0.00000 0.00011 0.00008 0.00019 -2.39428 D46 0.19880 -0.00001 -0.00011 0.00014 0.00004 0.19883 D47 -2.88469 0.00002 0.00169 0.00021 0.00190 -2.88279 D48 0.27251 0.00002 0.00179 -0.00013 0.00166 0.27417 D49 -0.29262 -0.00000 0.00099 -0.00003 0.00096 -0.29167 D50 2.86458 -0.00001 0.00109 -0.00037 0.00071 2.86530 D51 2.28126 0.00001 0.00171 0.00020 0.00191 2.28317 D52 -0.84472 0.00000 0.00181 -0.00014 0.00166 -0.84306 D53 0.08678 -0.00001 -0.00248 -0.00032 -0.00281 0.08398 D54 3.08206 -0.00001 -0.00224 -0.00011 -0.00235 3.07970 D55 -2.46360 -0.00001 -0.00174 -0.00010 -0.00184 -2.46544 D56 0.53167 -0.00001 -0.00150 0.00011 -0.00139 0.53028 D57 1.25685 -0.00003 -0.00246 -0.00042 -0.00287 1.25398 D58 -2.03106 -0.00002 -0.00222 -0.00020 -0.00242 -2.03348 D59 -0.19863 0.00000 -0.00038 -0.00023 -0.00061 -0.19924 D60 -2.55296 0.00001 -0.00066 0.00000 -0.00066 -2.55362 D61 2.32214 0.00001 0.00040 0.00001 0.00041 2.32256 D62 -0.03219 0.00002 0.00012 0.00025 0.00037 -0.03182 D63 3.13591 0.00000 -0.00047 0.00021 -0.00026 3.13565 D64 -0.20664 0.00000 -0.00063 0.00003 -0.00060 -0.20725 D65 -0.02141 0.00001 -0.00057 0.00055 -0.00002 -0.02143 D66 2.91923 0.00001 -0.00073 0.00037 -0.00036 2.91886 D67 -2.82890 -0.00000 0.00056 -0.00030 0.00027 -2.82863 D68 0.51837 0.00001 0.00049 -0.00000 0.00048 0.51885 D69 0.50938 0.00001 0.00069 -0.00007 0.00062 0.51000 D70 -2.42654 0.00002 0.00062 0.00022 0.00084 -2.42570 D71 -0.27283 -0.00002 -0.00136 0.00018 -0.00118 -0.27402 D72 2.64746 -0.00003 -0.00133 -0.00009 -0.00142 2.64604 D73 2.73172 0.00002 0.00195 0.00007 0.00203 2.73374 D74 -0.25746 0.00003 0.00175 -0.00017 0.00158 -0.25589 D75 -0.12687 -0.00002 0.00073 -0.00009 0.00064 -0.12623 D76 3.00138 -0.00002 0.00040 0.00021 0.00062 3.00199 D77 1.19021 0.00002 0.00064 0.00021 0.00085 1.19105 D78 -1.96473 0.00003 0.00031 0.00051 0.00082 -1.96391 D79 -2.74294 0.00000 0.00099 -0.00014 0.00085 -2.74209 D80 0.38530 0.00000 0.00066 0.00017 0.00083 0.38613 D81 0.01027 -0.00001 0.00005 -0.00007 -0.00002 0.01026 D82 -3.13917 -0.00001 0.00010 -0.00015 -0.00005 -3.13922 D83 -3.12648 -0.00000 -0.00002 0.00003 0.00001 -3.12647 D84 0.00726 -0.00000 0.00004 -0.00006 -0.00002 0.00725 D85 -3.01509 -0.00000 -0.00013 -0.00008 -0.00021 -3.01530 D86 0.12742 -0.00000 -0.00011 -0.00013 -0.00024 0.12718 D87 0.13468 -0.00000 -0.00018 0.00001 -0.00018 0.13451 D88 -3.00599 -0.00000 -0.00017 -0.00004 -0.00021 -3.00620 D89 -3.13344 -0.00000 0.00003 -0.00003 -0.00001 -3.13345 D90 0.01725 -0.00000 -0.00006 0.00002 -0.00004 0.01722 D91 0.00723 0.00000 0.00001 0.00001 0.00003 0.00726 D92 -3.12526 0.00000 -0.00007 0.00007 -0.00000 -3.12526 D93 3.13497 0.00000 -0.00002 0.00003 0.00001 3.13498 D94 -0.00525 0.00000 -0.00003 0.00005 0.00002 -0.00523 D95 -0.00572 -0.00000 -0.00001 -0.00002 -0.00002 -0.00574 D96 3.13725 -0.00000 -0.00002 0.00001 -0.00001 3.13723 D97 -0.00372 -0.00000 0.00001 -0.00003 -0.00002 -0.00374 D98 -3.14088 -0.00000 -0.00004 0.00002 -0.00002 -3.14090 D99 3.12889 -0.00000 0.00009 -0.00008 0.00001 3.12890 D100 -0.00826 -0.00000 0.00005 -0.00003 0.00001 -0.00825 D101 -0.00138 0.00000 -0.00003 0.00004 0.00001 -0.00137 D102 -3.14047 0.00000 -0.00001 0.00003 0.00002 -3.14045 D103 3.13581 -0.00000 0.00001 -0.00001 0.00000 3.13581 D104 -0.00329 0.00000 0.00004 -0.00002 0.00002 -0.00327 D105 0.00287 -0.00000 0.00004 -0.00005 -0.00000 0.00287 D106 -3.14010 0.00000 0.00001 0.00001 0.00001 -3.14008 D107 -3.14123 -0.00000 0.00002 -0.00003 -0.00002 -3.14124 D108 -0.00101 -0.00000 -0.00002 0.00002 -0.00000 -0.00101 D109 0.00073 0.00000 -0.00002 0.00003 0.00001 0.00074 D110 3.14093 0.00000 -0.00001 0.00001 0.00000 3.14093 D111 -3.13949 -0.00000 0.00001 -0.00002 -0.00001 -3.13949 D112 0.00072 -0.00000 0.00003 -0.00004 -0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.000206 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.005632 0.000006 NO RMS Displacement 0.001059 0.000004 NO Predicted change in Energy=-5.287187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611956 5.316180 7.280201 2 9 0 -1.118175 7.948993 3.838781 3 9 0 3.886039 9.617529 3.856738 4 8 0 3.105619 5.629168 4.900717 5 1 0 3.256717 5.388730 3.964805 6 7 0 5.281793 7.430093 0.956156 7 7 0 4.368807 6.034401 2.467853 8 7 0 4.958880 7.078745 3.088454 9 7 0 2.047081 7.545263 8.476841 10 7 0 -0.368932 9.396532 15.459792 11 6 0 4.585430 6.291616 1.190434 12 6 0 5.494755 7.899837 2.172959 13 6 0 4.934366 7.175480 4.539744 14 6 0 3.530655 6.932038 5.059570 15 6 0 2.416410 8.011088 4.918841 16 6 0 1.057305 7.521774 4.582535 17 6 0 0.112654 8.379382 4.152674 18 6 0 0.347765 9.810291 4.266959 19 6 0 1.636796 10.187393 4.207541 20 6 0 2.661350 9.350721 4.357227 21 6 0 3.062736 7.584540 6.291998 22 6 0 2.279177 6.925564 7.357496 23 6 0 0.979727 5.534722 8.858651 24 6 0 1.310795 6.769664 9.345516 25 6 0 0.949777 7.318085 10.666434 26 6 0 0.334441 6.521531 11.641267 27 6 0 -0.008297 7.051553 12.874779 28 6 0 0.267722 8.396252 13.150444 29 6 0 0.887203 9.201075 12.188333 30 6 0 1.224269 8.660668 10.956480 31 6 0 -0.084762 8.950629 14.429652 32 1 0 4.228375 5.635545 0.409959 33 1 0 6.013555 8.809904 2.437135 34 1 0 0.825854 6.470287 4.699127 35 1 0 -0.476531 10.447142 4.582644 36 1 0 3.689884 8.376635 6.688856 37 1 0 0.403889 4.751897 9.330075 38 1 0 0.126678 5.475646 11.443074 39 1 0 -0.483670 6.431944 13.626684 40 1 0 1.099208 10.241212 12.409208 41 1 0 1.703782 9.274131 10.203135 42 1 0 5.316183 8.153994 4.820383 43 1 0 5.577734 6.398128 4.960845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.121396 0.000000 3 F 5.949214 5.275083 0.000000 4 O 2.826825 4.934546 4.195947 0.000000 5 H 3.701669 5.070553 4.276735 0.978044 0.000000 6 N 7.611168 7.038350 3.891835 4.851662 4.161738 7 N 5.592385 5.970936 3.873096 2.771044 1.973449 8 N 5.646174 6.184733 2.861237 2.969873 2.553723 9 N 2.567117 5.629693 5.387151 4.192921 5.145125 10 N 9.353014 11.734761 12.360601 11.737103 12.702067 11 C 6.846772 6.503211 4.319725 4.049058 3.205903 12 C 6.916310 6.819694 2.893708 4.278384 3.811192 13 C 4.691003 6.141899 2.743919 2.421920 2.517446 14 C 3.350165 4.912856 2.963944 1.379624 1.911897 15 C 3.672288 3.696442 2.422504 2.479694 2.914286 16 C 3.528411 2.338461 3.594539 2.806918 3.125520 17 C 4.627369 1.341157 3.982339 4.132928 4.343320 18 C 5.556513 2.407643 3.567187 5.048683 5.301273 19 C 5.759389 3.568793 2.346679 4.838941 5.070525 20 C 5.091416 4.064288 1.349644 3.787177 4.025646 21 C 2.868233 4.861185 3.277402 2.400205 3.205469 22 C 1.743924 4.997076 4.699360 2.898174 3.850687 23 C 1.714344 5.952226 7.080614 4.493727 5.399604 24 C 2.543391 6.133095 6.698425 4.927308 5.886055 25 C 3.989069 7.161795 7.764086 6.383070 7.345489 26 C 4.701469 8.063904 9.099338 7.342395 8.291623 27 C 6.077503 9.148032 10.152593 8.677864 9.633947 28 C 6.764138 9.424852 10.047722 9.152509 10.117077 29 C 6.301383 8.677803 8.864644 8.413634 9.368830 30 C 4.985069 7.526962 7.642443 7.028637 7.982476 31 C 8.197726 10.688207 11.313643 10.583537 11.548404 32 H 7.358524 6.759768 5.277659 4.628988 3.693504 33 H 7.418589 7.318972 2.682136 4.964112 4.651705 34 H 2.934597 2.589598 4.469841 2.438329 2.760088 35 H 6.161604 2.684359 4.499691 6.012142 6.317151 36 H 3.746179 5.605644 3.098255 3.329772 4.066406 37 H 2.445368 6.533944 8.109079 5.261955 6.109853 38 H 4.422781 8.092736 9.425523 7.190278 8.107355 39 H 6.776018 9.925074 11.166653 9.469421 10.413005 40 H 7.129205 9.144577 9.016660 9.037372 9.975438 41 H 4.921112 7.086920 6.719889 6.585328 7.511638 42 H 5.274958 6.512030 2.261826 3.356753 3.552477 43 H 4.719896 6.964152 3.800713 2.589646 2.719944 6 7 8 9 10 6 N 0.000000 7 N 2.250939 0.000000 8 N 2.185043 1.350550 0.000000 9 N 8.187632 6.616725 6.142550 0.000000 10 N 15.689264 14.231674 13.667761 7.617474 0.000000 11 C 1.354968 1.320940 2.088424 7.817069 15.420790 12 C 1.321598 2.198766 1.341449 7.193824 14.600097 13 C 3.609382 2.432006 1.454717 4.896313 12.341210 14 C 4.489159 2.867969 2.438574 3.775550 11.377395 15 C 4.924515 3.704928 3.268598 3.607320 10.990414 16 C 5.568243 4.201214 4.201290 4.018187 11.129402 17 C 6.151331 5.143189 5.129340 4.810009 11.362985 18 C 6.400890 5.801974 5.487495 5.073572 11.223384 19 C 5.608940 5.266663 4.685328 5.037469 11.456943 20 C 4.703490 4.181282 3.471355 4.539628 11.508764 21 C 5.780941 4.328145 3.756845 2.409696 9.955305 22 C 7.088540 5.391598 5.042717 1.300319 8.874985 23 C 9.195087 7.251058 7.177244 2.308095 7.765791 24 C 9.305179 7.562691 7.249474 1.377777 6.863401 25 C 10.633362 8.975207 8.576477 2.459676 5.388433 26 C 11.809885 10.033192 9.738919 3.740957 4.831303 27 C 13.045379 11.335685 10.974778 4.879569 3.508742 28 C 13.220251 11.683963 11.179733 5.072758 2.595953 29 C 12.190594 10.799867 10.192675 4.226370 3.509775 30 C 10.862057 9.425613 8.851871 2.840732 4.833177 31 C 14.582422 13.092872 12.552492 6.477328 1.157915 32 H 2.151377 2.100889 3.129026 8.572027 16.179546 33 H 2.152360 3.226384 2.129194 7.335548 14.514470 34 H 5.898004 4.209643 4.477320 4.113160 11.215271 35 H 7.443944 6.886358 6.566765 5.473051 10.928298 36 H 6.024447 4.874819 4.032091 2.566490 9.718204 37 H 10.054312 8.028417 8.069696 3.351266 7.729379 38 H 11.847806 9.942960 9.783648 4.095095 5.634979 39 H 13.956329 12.174731 11.878299 5.845089 3.487439 40 H 12.512746 11.279100 10.572357 4.861082 3.489266 41 H 10.085100 8.799590 8.126135 2.467170 5.651864 42 H 3.931598 3.305237 2.069639 4.942394 12.126889 43 H 4.146090 2.794425 2.086161 5.113086 12.433066 11 12 13 14 15 11 C 0.000000 12 C 2.092511 0.000000 13 C 3.481501 2.537795 0.000000 14 C 4.061145 3.623099 1.516537 0.000000 15 C 4.643517 4.126555 2.679936 1.557465 0.000000 16 C 5.046514 5.063591 3.892731 2.587047 1.483138 17 C 5.756679 5.754672 4.984788 3.820995 2.455595 18 C 6.309032 5.875898 5.296560 4.363870 2.818045 19 C 5.742339 4.925068 4.478387 3.861346 2.418687 20 C 4.805079 3.860606 3.151442 2.664395 1.473099 21 C 5.478704 4.793810 2.596290 1.470913 1.576464 22 C 6.614631 6.178072 3.879718 2.616621 2.672870 23 C 8.507381 8.407005 6.081464 4.784636 4.870169 24 C 8.800973 8.380238 6.032445 4.829439 4.728527 25 C 10.201283 9.650616 7.309830 6.184407 5.972109 26 C 11.284666 10.870945 8.486377 7.328236 7.193357 27 C 12.577907 12.063670 9.691134 8.579975 8.372387 28 C 12.888520 12.168545 9.869752 8.846067 8.516132 29 C 11.962257 11.100922 8.887264 7.934458 7.523300 30 C 10.596483 9.796232 7.559437 6.563621 6.188395 31 C 14.288385 13.507839 11.231789 10.244237 9.878974 32 H 1.080305 3.136703 4.463737 4.877150 5.408923 33 H 3.152076 1.080354 2.873492 4.070422 4.442569 34 H 5.145606 5.497616 4.171638 2.767505 2.225356 35 H 7.375563 6.924710 6.323245 5.351725 3.796906 36 H 5.948272 4.886535 2.758657 2.183297 2.210952 37 H 9.279535 9.330100 7.024688 5.724238 5.842222 38 H 11.209946 10.983077 8.582497 7.379517 7.364574 39 H 13.430404 13.003234 10.605679 9.474193 9.312931 40 H 12.394109 11.383483 9.275539 8.419012 7.925533 41 H 9.921092 8.985760 6.849452 5.939623 5.479678 42 H 4.144753 2.665584 1.087213 2.176808 2.904961 43 H 3.900258 3.167700 1.093400 2.117861 3.549277 16 17 18 19 20 16 C 0.000000 17 C 1.346343 0.000000 18 C 2.416681 1.454593 0.000000 19 C 2.753535 2.365359 1.344372 0.000000 20 C 2.443107 2.735177 2.360514 1.331216 0.000000 21 C 2.635898 3.729808 4.052878 3.626721 2.650253 22 C 3.090121 4.132589 4.647948 4.579781 3.876733 23 C 4.715884 5.566878 6.305831 6.611498 6.136165 24 C 4.828656 5.567077 5.997048 6.179476 5.776580 25 C 6.088257 6.652533 6.893968 7.100860 6.845961 26 C 7.165803 7.718798 8.074438 8.390170 8.153286 27 C 8.373645 8.823428 9.046104 9.362736 9.217477 28 C 8.648539 8.999123 8.995678 9.222693 9.163031 29 C 7.790837 8.114612 7.963059 8.076369 8.030953 30 C 6.477046 6.899753 6.843945 6.931755 6.789073 31 C 10.015572 10.294736 10.208156 10.439583 10.447725 32 H 5.569913 6.202880 6.882157 6.469717 5.642608 33 H 5.552156 6.160281 6.037400 4.918113 3.900835 34 H 1.082953 2.109954 3.401612 3.836164 3.432614 35 H 3.303094 2.192634 1.088439 2.162018 3.331554 36 H 3.478196 4.385066 4.369292 3.694717 2.728226 37 H 5.535188 6.328424 7.157210 7.570008 7.139645 38 H 7.219398 7.847408 8.386576 8.765497 8.464632 39 H 9.238992 9.690459 9.985438 10.359537 10.214364 40 H 8.285766 8.521154 8.188198 8.219443 8.250313 41 H 5.922823 6.319838 6.112646 6.065119 5.924309 42 H 4.312113 5.251033 5.266381 4.248314 2.948696 43 H 4.673326 5.869038 6.283065 5.518784 4.193739 21 22 23 24 25 21 C 0.000000 22 C 1.477667 0.000000 23 C 3.889523 2.424145 0.000000 24 C 3.613488 2.216820 1.368111 0.000000 25 C 4.865314 3.587540 2.539559 1.475101 0.000000 26 C 6.098218 4.721858 3.022109 2.507052 1.401227 27 C 7.283428 5.974012 4.405253 3.778249 2.421928 28 C 7.450454 6.306118 5.207187 4.267466 2.792481 29 C 6.489445 5.518381 4.953533 3.764677 2.421930 30 C 5.127904 4.132324 3.772562 2.485676 1.400714 31 C 8.831442 7.726868 6.620998 5.705491 4.230518 32 H 6.305211 7.330197 9.052308 9.467982 10.898414 33 H 5.006877 6.458039 8.792162 8.602573 9.776949 34 H 2.963517 3.063714 4.266216 4.681210 6.028504 35 H 4.862385 5.262627 6.673589 6.277207 6.988408 36 H 1.085461 2.131381 4.486584 3.911555 4.944678 37 H 4.931860 3.483188 1.080113 2.212262 2.944345 38 H 6.292969 4.840192 2.722210 2.734294 2.162231 39 H 8.228189 6.868748 5.067610 4.654305 3.406332 40 H 6.952238 6.156757 5.896761 4.634935 3.406504 41 H 4.471964 3.734235 4.039192 2.676248 2.146925 42 H 2.750991 4.143596 6.478660 6.199704 7.344423 43 H 3.082978 4.111277 6.089337 6.129449 7.403921 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.407623 1.400140 0.000000 29 C 2.790123 2.427668 1.398984 0.000000 30 C 2.415913 2.790760 2.407982 1.386764 0.000000 31 C 3.721739 2.455599 1.438038 2.455800 3.722979 32 H 11.920151 13.241081 13.624546 12.751726 11.375637 33 H 11.054639 12.177804 12.163910 11.023536 9.774393 34 H 6.959700 8.238626 8.685943 7.971773 6.641608 35 H 8.117405 8.972668 8.841225 7.826810 6.834471 36 H 6.263130 7.327894 7.311888 6.227276 4.936856 37 H 2.911707 4.245379 5.281580 5.310218 4.312389 38 H 1.084583 2.133420 3.385992 3.874613 3.403798 39 H 2.149234 1.084092 2.156363 3.408260 3.874823 40 H 3.874356 3.408409 2.155152 1.084259 2.150391 41 H 3.394132 3.874113 3.394050 2.147824 1.083420 42 H 8.602741 9.717960 9.743488 8.660192 7.392709 43 H 8.493255 9.708813 9.962844 9.060583 7.747217 31 32 33 34 35 31 C 0.000000 32 H 15.038110 0.000000 33 H 13.454729 4.168077 0.000000 34 H 10.082878 5.538132 6.123941 0.000000 35 H 9.967779 7.918264 7.028867 4.186305 0.000000 36 H 8.631185 6.872270 4.864596 3.974399 5.107068 37 H 6.623731 9.745563 9.769769 4.957479 7.466529 38 H 4.586923 11.771963 11.264081 6.852662 8.493829 39 H 2.673511 14.054161 13.155783 9.023170 9.895278 40 H 2.673871 13.228222 11.209000 8.587197 7.986268 41 H 4.600760 10.747985 8.893840 6.239102 6.141632 42 H 11.051827 5.194012 2.568349 4.797147 6.234628 43 H 11.324196 4.807585 3.517914 4.759628 7.293262 36 37 38 39 40 36 H 0.000000 37 H 5.559904 0.000000 38 H 6.611714 2.250649 0.000000 39 H 8.326694 4.697996 2.460728 0.000000 40 H 6.550625 6.332228 4.958816 4.300962 0.000000 41 H 4.135246 4.785662 4.295718 4.958192 2.483449 42 H 2.487088 7.486135 8.829753 10.684319 8.929145 43 H 3.234886 6.969140 8.519640 10.575373 9.502873 41 42 43 41 H 0.000000 42 H 6.578614 0.000000 43 H 7.124640 1.780787 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270659 0.0637423 0.0618220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7704646171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.001349 -0.000300 0.000128 Rot= 1.000000 0.000004 0.000013 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2463 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2237 2146. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117416 A.U. after 8 cycles NFock= 8 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 -0.000021585 -0.000026466 -0.000014125 2 9 -0.000093031 -0.000066171 -0.000012232 3 9 -0.000071423 -0.000015794 0.000046844 4 8 0.000012967 0.000022742 -0.000074704 5 1 -0.000000911 0.000005317 0.000088196 6 7 0.000014873 0.000057656 -0.000186890 7 7 -0.000006815 0.000035405 0.000061860 8 7 0.000026131 -0.000079720 -0.000132467 9 7 -0.000028216 0.000009524 0.000044089 10 7 0.000009998 0.000009868 0.000004104 11 6 0.000043958 0.000026536 0.000114025 12 6 -0.000067086 -0.000054956 0.000132102 13 6 -0.000092303 0.000015983 0.000017364 14 6 0.000130931 -0.000046224 -0.000045802 15 6 -0.000093735 0.000047866 0.000108726 16 6 -0.000034438 0.000014208 -0.000012339 17 6 0.000153524 0.000076685 0.000013671 18 6 -0.000057508 -0.000023334 -0.000003075 19 6 0.000005262 0.000020213 -0.000036790 20 6 0.000100750 0.000012292 -0.000030285 21 6 -0.000044157 -0.000027444 -0.000025937 22 6 0.000002265 -0.000049414 0.000011314 23 6 0.000034827 0.000042930 -0.000005683 24 6 0.000014610 0.000020035 -0.000016877 25 6 0.000012600 0.000065333 0.000011599 26 6 0.000023493 -0.000003580 -0.000068651 27 6 -0.000012156 0.000065828 0.000078761 28 6 0.000024135 -0.000052623 -0.000073284 29 6 -0.000023511 0.000040830 0.000087509 30 6 -0.000009529 -0.000133970 -0.000062096 31 6 -0.000031317 -0.000007852 0.000043238 32 1 0.000003666 0.000012740 -0.000006121 33 1 0.000005184 0.000001810 -0.000001923 34 1 -0.000004219 -0.000000601 -0.000006998 35 1 0.000027394 0.000006551 0.000012514 36 1 0.000008489 0.000016937 -0.000016416 37 1 0.000007777 -0.000011946 -0.000022317 38 1 0.000000546 0.000000751 0.000004819 39 1 0.000005081 0.000000413 -0.000008074 40 1 -0.000000590 -0.000017587 -0.000004587 41 1 0.000005102 0.000009488 -0.000006785 42 1 0.000002542 -0.000004295 -0.000003147 43 1 0.000016428 -0.000015961 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186890 RMS 0.000050351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122999 RMS 0.000025272 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= -6.00D-07 DEPred=-5.29D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.98D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00600 0.01052 0.01103 0.01137 Eigenvalues --- 0.01444 0.01479 0.01677 0.01715 0.01745 Eigenvalues --- 0.01787 0.01823 0.01839 0.01933 0.02039 Eigenvalues --- 0.02091 0.02103 0.02138 0.02148 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02331 0.02377 0.02392 0.02456 0.02524 Eigenvalues --- 0.02529 0.02555 0.02680 0.02920 0.03272 Eigenvalues --- 0.03530 0.04723 0.05743 0.05841 0.06831 Eigenvalues --- 0.07905 0.09187 0.09265 0.11291 0.12779 Eigenvalues --- 0.14091 0.15693 0.15806 0.15975 0.15993 Eigenvalues --- 0.16000 0.16001 0.16006 0.16025 0.16158 Eigenvalues --- 0.16444 0.17705 0.18001 0.20322 0.21038 Eigenvalues --- 0.21997 0.22594 0.22923 0.23205 0.23338 Eigenvalues --- 0.23810 0.24035 0.24372 0.24571 0.24667 Eigenvalues --- 0.24997 0.25072 0.25283 0.25920 0.26744 Eigenvalues --- 0.29728 0.30066 0.30601 0.31625 0.33068 Eigenvalues --- 0.33317 0.33468 0.34278 0.34604 0.34990 Eigenvalues --- 0.35072 0.35154 0.35223 0.35322 0.35405 Eigenvalues --- 0.35426 0.35443 0.35586 0.35632 0.35714 Eigenvalues --- 0.35934 0.35965 0.36335 0.40311 0.41920 Eigenvalues --- 0.42471 0.42719 0.43462 0.45735 0.46389 Eigenvalues --- 0.46827 0.47726 0.48246 0.48974 0.49538 Eigenvalues --- 0.50817 0.51477 0.51867 0.53402 0.54482 Eigenvalues --- 0.55041 0.56920 0.58290 0.59990 0.62444 Eigenvalues --- 0.64493 0.65094 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.51484174D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29613 -0.00152 0.02507 -0.39664 -0.06780 RFO-DIIS coefs: 0.07368 0.05465 0.05714 -0.01525 -0.02546 Iteration 1 RMS(Cart)= 0.00097872 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 -0.00000 0.00024 -0.00012 0.00012 3.29566 R2 3.23964 -0.00001 -0.00007 0.00001 -0.00006 3.23959 R3 2.53442 0.00011 -0.00013 0.00019 0.00005 2.53447 R4 2.55046 -0.00008 0.00008 -0.00013 -0.00005 2.55041 R5 1.84824 -0.00009 -0.00030 0.00003 -0.00027 1.84796 R6 2.60711 -0.00003 0.00022 -0.00014 0.00008 2.60719 R7 2.56052 0.00002 0.00016 -0.00003 0.00014 2.56066 R8 2.49746 0.00006 -0.00001 0.00012 0.00010 2.49756 R9 2.55217 -0.00011 0.00002 -0.00010 -0.00008 2.55209 R10 2.49622 0.00001 -0.00008 0.00003 -0.00005 2.49617 R11 2.53497 -0.00005 0.00005 -0.00013 -0.00008 2.53489 R12 2.74902 0.00002 0.00007 -0.00003 0.00004 2.74906 R13 2.45725 0.00003 -0.00000 0.00002 0.00001 2.45726 R14 2.60362 -0.00006 0.00019 -0.00016 0.00002 2.60364 R15 2.18814 0.00001 0.00006 -0.00003 0.00003 2.18818 R16 2.04148 -0.00000 -0.00007 0.00005 -0.00002 2.04146 R17 2.04157 0.00000 -0.00007 0.00005 -0.00002 2.04155 R18 2.86584 -0.00005 0.00020 -0.00021 -0.00001 2.86583 R19 2.05454 -0.00000 -0.00006 0.00001 -0.00005 2.05449 R20 2.06623 0.00002 -0.00016 0.00013 -0.00003 2.06619 R21 2.94318 0.00006 0.00003 0.00029 0.00032 2.94351 R22 2.77962 0.00001 -0.00011 0.00005 -0.00006 2.77956 R23 2.80273 -0.00001 -0.00017 0.00002 -0.00016 2.80257 R24 2.78375 0.00001 -0.00002 0.00006 0.00004 2.78380 R25 2.97908 -0.00002 -0.00028 -0.00001 -0.00029 2.97879 R26 2.54422 -0.00003 0.00008 -0.00008 0.00000 2.54422 R27 2.04648 0.00000 -0.00003 0.00003 -0.00000 2.04648 R28 2.74878 -0.00001 0.00004 -0.00009 -0.00004 2.74874 R29 2.54049 0.00002 0.00010 -0.00001 0.00010 2.54059 R30 2.05685 -0.00001 -0.00001 -0.00002 -0.00003 2.05683 R31 2.51563 0.00002 -0.00005 0.00006 0.00000 2.51564 R32 2.79239 0.00000 0.00009 -0.00005 0.00004 2.79243 R33 2.05122 0.00001 -0.00007 0.00006 -0.00000 2.05122 R34 2.58535 0.00000 0.00002 -0.00002 0.00000 2.58535 R35 2.04112 -0.00001 -0.00005 0.00002 -0.00003 2.04109 R36 2.78754 0.00000 0.00002 -0.00001 0.00001 2.78755 R37 2.64794 -0.00002 0.00011 -0.00009 0.00002 2.64796 R38 2.64697 -0.00008 0.00021 -0.00024 -0.00003 2.64693 R39 2.61844 0.00007 -0.00005 0.00013 0.00008 2.61852 R40 2.04956 -0.00000 -0.00009 0.00004 -0.00005 2.04952 R41 2.64588 -0.00006 0.00011 -0.00014 -0.00004 2.64584 R42 2.04864 -0.00001 -0.00004 0.00000 -0.00004 2.04860 R43 2.64370 -0.00002 0.00009 -0.00008 0.00001 2.64370 R44 2.71750 0.00005 -0.00021 0.00020 -0.00001 2.71749 R45 2.62060 0.00008 -0.00013 0.00018 0.00005 2.62065 R46 2.04895 -0.00002 -0.00003 -0.00002 -0.00005 2.04891 R47 2.04737 0.00001 -0.00008 0.00007 -0.00001 2.04736 A1 1.55344 -0.00004 0.00006 -0.00013 -0.00007 1.55337 A2 1.86998 0.00002 -0.00007 0.00015 0.00008 1.87007 A3 1.79494 -0.00012 -0.00016 -0.00006 -0.00022 1.79472 A4 1.79482 -0.00004 -0.00010 0.00002 -0.00007 1.79475 A5 1.91160 0.00004 0.00003 0.00002 0.00006 1.91166 A6 2.09728 0.00002 -0.00025 0.00019 -0.00007 2.09721 A7 2.27429 -0.00006 0.00022 -0.00021 0.00001 2.27431 A8 1.94964 -0.00001 -0.00005 -0.00000 -0.00005 1.94959 A9 1.99884 0.00008 0.00016 -0.00001 0.00015 1.99899 A10 2.15942 -0.00005 0.00002 -0.00010 -0.00008 2.15934 A11 2.12492 -0.00003 -0.00018 0.00011 -0.00007 2.12485 A12 1.92455 0.00005 0.00007 0.00003 0.00009 1.92464 A13 2.21671 -0.00003 0.00013 -0.00009 0.00005 2.21676 A14 2.14191 -0.00002 -0.00020 0.00006 -0.00014 2.14176 A15 1.92505 0.00004 -0.00002 0.00008 0.00006 1.92510 A16 1.88751 -0.00002 0.00016 -0.00009 0.00008 1.88759 A17 1.90396 -0.00002 0.00006 -0.00013 -0.00007 1.90389 A18 1.96174 -0.00002 0.00022 -0.00013 0.00009 1.96183 A19 1.87391 0.00000 -0.00039 0.00025 -0.00014 1.87377 A20 1.91114 0.00000 -0.00004 0.00001 -0.00002 1.91112 A21 1.97936 -0.00000 -0.00017 0.00005 -0.00012 1.97923 A22 2.00807 0.00001 -0.00005 0.00003 -0.00001 2.00805 A23 2.00137 -0.00000 -0.00012 0.00001 -0.00011 2.00126 A24 2.11766 -0.00000 0.00017 -0.00001 0.00017 2.11783 A25 2.10649 0.00001 0.00032 -0.00006 0.00026 2.10675 A26 2.03477 0.00002 -0.00014 -0.00008 -0.00022 2.03455 A27 2.14784 -0.00003 -0.00031 -0.00004 -0.00035 2.14748 A28 1.94545 -0.00000 0.00006 0.00002 0.00008 1.94553 A29 2.07595 0.00001 0.00020 0.00013 0.00034 2.07629 A30 2.10594 -0.00000 0.00014 -0.00001 0.00013 2.10607 A31 2.10042 -0.00000 0.00029 -0.00012 0.00017 2.10059 A32 2.08492 0.00001 -0.00019 0.00012 -0.00007 2.08485 A33 2.09775 -0.00001 -0.00010 0.00000 -0.00010 2.09765 A34 2.11091 -0.00006 0.00010 -0.00022 -0.00012 2.11079 A35 2.07420 0.00003 0.00015 0.00004 0.00018 2.07438 A36 2.08074 0.00003 -0.00030 0.00018 -0.00011 2.08062 A37 2.01246 -0.00001 -0.00003 0.00006 0.00003 2.01249 A38 2.06685 0.00003 -0.00009 0.00011 0.00003 2.06687 A39 2.18320 -0.00002 0.00009 -0.00019 -0.00010 2.18310 A40 2.16119 -0.00001 0.00004 -0.00011 -0.00007 2.16112 A41 2.06239 -0.00001 -0.00026 0.00008 -0.00018 2.06221 A42 2.13227 0.00000 0.00013 -0.00011 0.00002 2.13230 A43 2.07882 0.00001 0.00017 0.00005 0.00021 2.07904 A44 2.18342 0.00002 0.00005 0.00001 0.00006 2.18349 A45 2.03336 -0.00003 -0.00024 0.00004 -0.00019 2.03317 A46 2.13098 0.00001 -0.00012 0.00011 -0.00001 2.13097 A47 1.93681 -0.00003 0.00010 -0.00023 -0.00013 1.93668 A48 1.94784 0.00001 0.00010 -0.00002 0.00007 1.94791 A49 1.99289 0.00003 -0.00006 0.00011 0.00005 1.99294 A50 2.19256 0.00001 -0.00012 0.00006 -0.00006 2.19250 A51 2.09766 -0.00004 0.00017 -0.00016 0.00001 2.09768 A52 1.93209 0.00004 -0.00004 0.00013 0.00009 1.93218 A53 2.10143 -0.00004 0.00015 -0.00022 -0.00007 2.10136 A54 2.24966 0.00001 -0.00011 0.00009 -0.00001 2.24964 A55 1.99664 -0.00001 0.00008 -0.00010 -0.00001 1.99663 A56 2.07840 -0.00001 0.00004 -0.00004 -0.00000 2.07840 A57 2.20811 0.00002 -0.00012 0.00013 0.00002 2.20813 A58 2.11661 0.00002 -0.00013 0.00013 -0.00001 2.11660 A59 2.08727 -0.00000 0.00005 -0.00004 0.00001 2.08729 A60 2.07930 -0.00001 0.00008 -0.00008 -0.00000 2.07930 A61 2.10657 0.00001 -0.00005 0.00005 -0.00000 2.10656 A62 2.10038 0.00000 0.00010 -0.00005 0.00006 2.10044 A63 2.07620 -0.00001 -0.00005 -0.00000 -0.00005 2.07615 A64 2.08734 -0.00000 -0.00011 0.00006 -0.00005 2.08729 A65 2.10282 -0.00000 -0.00006 0.00002 -0.00004 2.10278 A66 2.09302 0.00000 0.00016 -0.00008 0.00009 2.09310 A67 2.09949 -0.00000 0.00022 -0.00013 0.00009 2.09958 A68 2.09101 -0.00000 -0.00012 0.00008 -0.00004 2.09096 A69 2.09269 0.00000 -0.00010 0.00005 -0.00005 2.09264 A70 2.08787 -0.00001 -0.00014 0.00006 -0.00008 2.08779 A71 2.09251 0.00001 0.00014 -0.00006 0.00008 2.09259 A72 2.10280 -0.00000 -0.00000 0.00000 -0.00000 2.10280 A73 2.10578 0.00002 -0.00000 0.00005 0.00005 2.10582 A74 2.07771 -0.00000 0.00009 -0.00006 0.00003 2.07774 A75 2.09970 -0.00001 -0.00009 0.00001 -0.00008 2.09962 A76 3.14108 0.00003 0.00031 -0.00001 0.00031 3.14139 A77 3.14144 0.00001 -0.00009 0.00048 0.00039 3.14182 D1 0.00946 -0.00001 0.00005 -0.00022 -0.00017 0.00929 D2 3.13838 -0.00000 -0.00016 0.00009 -0.00006 3.13832 D3 -0.01068 0.00001 -0.00004 0.00022 0.00018 -0.01050 D4 3.12652 0.00000 -0.00002 0.00008 0.00007 3.12659 D5 -0.89485 0.00001 -0.00014 0.00014 0.00000 -0.89485 D6 1.65124 0.00002 -0.00013 0.00025 0.00011 1.65136 D7 2.87180 -0.00000 -0.00030 0.00017 -0.00014 2.87167 D8 -0.00715 0.00001 0.00004 0.00015 0.00019 -0.00696 D9 3.13436 -0.00000 -0.00009 0.00003 -0.00006 3.13429 D10 0.00587 -0.00001 -0.00005 -0.00004 -0.00008 0.00578 D11 -3.12939 -0.00001 -0.00054 0.00028 -0.00027 -3.12965 D12 -0.00135 0.00001 -0.00002 0.00016 0.00015 -0.00120 D13 3.13497 0.00000 0.00059 -0.00040 0.00019 3.13516 D14 0.00537 -0.00001 -0.00001 -0.00020 -0.00021 0.00515 D15 -3.13614 0.00000 0.00011 -0.00008 0.00004 -3.13610 D16 -0.00304 -0.00000 0.00004 -0.00008 -0.00004 -0.00308 D17 3.13254 -0.00000 0.00051 -0.00038 0.00014 3.13267 D18 -3.13865 0.00001 -0.00064 0.00056 -0.00009 -3.13874 D19 -0.00308 0.00001 -0.00017 0.00026 0.00009 -0.00299 D20 -0.83320 -0.00001 -0.00078 0.00002 -0.00076 -0.83396 D21 -2.98489 -0.00001 -0.00115 0.00019 -0.00096 -2.98585 D22 1.22097 0.00001 -0.00124 0.00030 -0.00094 1.22003 D23 2.30188 -0.00002 -0.00004 -0.00068 -0.00071 2.30116 D24 0.15019 -0.00002 -0.00041 -0.00051 -0.00092 0.14927 D25 -1.92714 -0.00000 -0.00049 -0.00040 -0.00089 -1.92803 D26 -0.00540 0.00001 -0.00005 0.00016 0.00011 -0.00529 D27 -3.13508 0.00000 0.00015 -0.00014 0.00001 -3.13507 D28 -0.00319 0.00000 0.00002 0.00001 0.00004 -0.00316 D29 -3.13754 -0.00000 0.00005 -0.00002 0.00002 -3.13752 D30 1.20199 0.00001 0.00050 0.00008 0.00058 1.20257 D31 -1.30246 -0.00001 0.00059 -0.00005 0.00054 -1.30191 D32 -2.60626 0.00002 0.00049 0.00008 0.00057 -2.60569 D33 -2.97335 0.00001 0.00085 -0.00007 0.00078 -2.97257 D34 0.80539 -0.00001 0.00094 -0.00020 0.00074 0.80613 D35 -0.49841 0.00001 0.00084 -0.00007 0.00077 -0.49764 D36 -0.87062 0.00001 0.00068 0.00004 0.00072 -0.86990 D37 2.90812 -0.00001 0.00077 -0.00009 0.00068 2.90880 D38 1.60432 0.00001 0.00067 0.00004 0.00071 1.60503 D39 -0.03989 -0.00002 -0.00049 -0.00023 -0.00072 -0.04061 D40 -2.56170 -0.00000 0.00018 -0.00004 0.00014 -2.56156 D41 2.45489 -0.00001 -0.00062 -0.00009 -0.00072 2.45417 D42 -0.06692 0.00001 0.00005 0.00009 0.00015 -0.06678 D43 0.07287 0.00001 -0.00008 0.00019 0.00011 0.07298 D44 2.66598 -0.00000 -0.00024 0.00025 0.00001 2.66600 D45 -2.39428 0.00000 -0.00005 0.00018 0.00012 -2.39416 D46 0.19883 -0.00001 -0.00021 0.00024 0.00002 0.19886 D47 -2.88279 0.00002 0.00154 0.00018 0.00171 -2.88107 D48 0.27417 0.00001 0.00140 0.00000 0.00140 0.27558 D49 -0.29167 -0.00001 0.00081 -0.00000 0.00081 -0.29085 D50 2.86530 -0.00001 0.00068 -0.00018 0.00050 2.86580 D51 2.28317 0.00001 0.00152 0.00021 0.00173 2.28490 D52 -0.84306 0.00000 0.00139 0.00003 0.00142 -0.84163 D53 0.08398 -0.00001 -0.00225 -0.00022 -0.00247 0.08150 D54 3.07970 -0.00001 -0.00192 -0.00012 -0.00205 3.07766 D55 -2.46544 -0.00000 -0.00155 -0.00002 -0.00156 -2.46700 D56 0.53028 -0.00000 -0.00122 0.00008 -0.00113 0.52915 D57 1.25398 -0.00002 -0.00230 -0.00029 -0.00258 1.25140 D58 -2.03348 -0.00002 -0.00197 -0.00019 -0.00215 -2.03564 D59 -0.19924 -0.00001 -0.00044 -0.00021 -0.00066 -0.19990 D60 -2.55362 0.00000 -0.00060 -0.00001 -0.00060 -2.55422 D61 2.32256 0.00001 0.00031 0.00003 0.00035 2.32290 D62 -0.03182 0.00001 0.00016 0.00024 0.00040 -0.03142 D63 3.13565 0.00000 -0.00026 0.00009 -0.00016 3.13548 D64 -0.20725 0.00000 -0.00054 0.00009 -0.00044 -0.20769 D65 -0.02143 0.00001 -0.00012 0.00027 0.00015 -0.02128 D66 2.91886 0.00001 -0.00040 0.00027 -0.00013 2.91873 D67 -2.82863 -0.00001 0.00030 -0.00026 0.00004 -2.82859 D68 0.51885 0.00000 0.00043 -0.00014 0.00029 0.51914 D69 0.51000 0.00000 0.00057 -0.00023 0.00034 0.51034 D70 -2.42570 0.00001 0.00071 -0.00011 0.00060 -2.42510 D71 -0.27402 -0.00000 -0.00111 0.00036 -0.00075 -0.27476 D72 2.64604 -0.00001 -0.00128 0.00027 -0.00100 2.64504 D73 2.73374 0.00001 0.00173 -0.00013 0.00160 2.73534 D74 -0.25589 0.00001 0.00142 -0.00026 0.00117 -0.25472 D75 -0.12623 -0.00002 0.00056 -0.00014 0.00042 -0.12581 D76 3.00199 -0.00002 0.00034 0.00019 0.00053 3.00252 D77 1.19105 0.00002 0.00064 0.00007 0.00072 1.19177 D78 -1.96391 0.00003 0.00042 0.00041 0.00083 -1.96308 D79 -2.74209 -0.00000 0.00080 -0.00022 0.00059 -2.74151 D80 0.38613 0.00000 0.00058 0.00012 0.00070 0.38683 D81 0.01026 -0.00001 0.00002 -0.00018 -0.00016 0.01009 D82 -3.13922 -0.00001 -0.00001 -0.00014 -0.00015 -3.13936 D83 -3.12647 -0.00000 -0.00001 -0.00003 -0.00003 -3.12650 D84 0.00725 -0.00000 -0.00003 0.00001 -0.00002 0.00722 D85 -3.01530 -0.00000 -0.00016 -0.00004 -0.00020 -3.01550 D86 0.12718 -0.00000 -0.00020 -0.00003 -0.00023 0.12695 D87 0.13451 -0.00000 -0.00013 -0.00008 -0.00022 0.13429 D88 -3.00620 -0.00000 -0.00017 -0.00007 -0.00024 -3.00644 D89 -3.13345 -0.00000 0.00001 -0.00002 -0.00001 -3.13346 D90 0.01722 0.00000 -0.00006 0.00004 -0.00002 0.01719 D91 0.00726 -0.00000 0.00004 -0.00003 0.00001 0.00728 D92 -3.12526 0.00000 -0.00002 0.00003 0.00000 -3.12526 D93 3.13498 0.00000 0.00001 0.00001 0.00002 3.13500 D94 -0.00523 0.00000 0.00001 0.00002 0.00003 -0.00520 D95 -0.00574 0.00000 -0.00003 0.00002 -0.00001 -0.00575 D96 3.13723 0.00000 -0.00003 0.00003 0.00000 3.13724 D97 -0.00374 -0.00000 -0.00002 0.00001 -0.00001 -0.00375 D98 -3.14090 0.00000 -0.00004 0.00003 -0.00001 -3.14091 D99 3.12890 -0.00000 0.00005 -0.00005 -0.00000 3.12890 D100 -0.00825 -0.00000 0.00003 -0.00003 -0.00000 -0.00825 D101 -0.00137 0.00000 -0.00001 0.00002 0.00000 -0.00137 D102 -3.14045 -0.00000 0.00002 -0.00003 -0.00001 -3.14046 D103 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D104 -0.00327 -0.00000 0.00003 -0.00004 -0.00001 -0.00328 D105 0.00287 -0.00000 0.00003 -0.00002 0.00000 0.00287 D106 -3.14008 0.00000 0.00002 -0.00001 0.00001 -3.14007 D107 -3.14124 0.00000 -0.00000 0.00002 0.00002 -3.14123 D108 -0.00101 0.00000 -0.00001 0.00003 0.00003 -0.00098 D109 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00074 D110 3.14093 -0.00000 -0.00001 -0.00001 -0.00001 3.14092 D111 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D112 0.00070 -0.00000 -0.00000 -0.00002 -0.00002 0.00068 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.005361 0.000006 NO RMS Displacement 0.000979 0.000004 NO Predicted change in Energy=-3.385374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612733 5.315628 7.280856 2 9 0 -1.117322 7.948470 3.837073 3 9 0 3.887462 9.617533 3.859575 4 8 0 3.105341 5.628976 4.900939 5 1 0 3.256067 5.388549 3.965117 6 7 0 5.280356 7.431547 0.955853 7 7 0 4.368195 6.034787 2.467281 8 7 0 4.958267 7.078920 3.088147 9 7 0 2.047286 7.545116 8.477165 10 7 0 -0.369365 9.397180 15.459613 11 6 0 4.584437 6.292675 1.189960 12 6 0 5.493582 7.900616 2.172928 13 6 0 4.934320 7.174808 4.539525 14 6 0 3.530704 6.931785 5.059787 15 6 0 2.416474 8.011171 4.919611 16 6 0 1.057539 7.521940 4.582863 17 6 0 0.113277 8.379221 4.151488 18 6 0 0.348398 9.810164 4.265031 19 6 0 1.637526 10.187204 4.206167 20 6 0 2.661901 9.350666 4.357819 21 6 0 3.063053 7.584182 6.292334 22 6 0 2.279617 6.925228 7.357965 23 6 0 0.980576 5.534292 8.859286 24 6 0 1.311179 6.769441 9.345945 25 6 0 0.949879 7.318009 10.666731 26 6 0 0.334507 6.521494 11.641590 27 6 0 -0.008494 7.051655 12.875015 28 6 0 0.267332 8.396416 13.150473 29 6 0 0.886851 9.201237 12.188379 30 6 0 1.224151 8.660648 10.956642 31 6 0 -0.085425 8.950933 14.429540 32 1 0 4.227231 5.636916 0.409307 33 1 0 6.012348 8.810559 2.437559 34 1 0 0.825865 6.470572 4.700076 35 1 0 -0.475959 10.447241 4.580050 36 1 0 3.690508 8.376098 6.689061 37 1 0 0.404993 4.751370 9.330824 38 1 0 0.126892 5.475575 11.443565 39 1 0 -0.483891 6.432067 13.626893 40 1 0 1.098712 10.241411 12.409103 41 1 0 1.703683 9.274104 10.203308 42 1 0 5.316909 8.152842 4.820690 43 1 0 5.577305 6.396752 4.959864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122958 0.000000 3 F 5.948608 5.275807 0.000000 4 O 2.826672 4.933837 4.195800 0.000000 5 H 3.701351 5.069134 4.277161 0.977899 0.000000 6 N 7.611455 7.035547 3.892338 4.852180 4.162602 7 N 5.592877 5.969037 3.873714 2.771673 1.974326 8 N 5.646291 6.183024 2.861167 2.970166 2.554195 9 N 2.567217 5.630976 5.385471 4.192907 5.144950 10 N 9.353066 11.736339 12.358399 11.737059 12.701824 11 C 6.847238 6.500686 4.320567 4.049640 3.206791 12 C 6.916219 6.817310 2.893476 4.278561 3.811679 13 C 4.690883 6.141202 2.743201 2.421854 2.517379 14 C 3.350183 4.912517 2.963280 1.379666 1.911886 15 C 3.672524 3.696422 2.422371 2.479867 2.914468 16 C 3.529195 2.338407 3.594875 2.806774 3.125139 17 C 4.628921 1.341185 3.982851 4.132550 4.342347 18 C 5.558291 2.407776 3.567419 5.048509 5.300487 19 C 5.760779 3.568942 2.346671 4.838866 5.069997 20 C 5.091800 4.064463 1.349617 3.787161 4.025620 21 C 2.868264 4.861743 3.276047 2.400125 3.205309 22 C 1.743987 4.998290 4.698128 2.898115 3.850488 23 C 1.714315 5.954163 7.079545 4.493563 5.399259 24 C 2.543441 6.134770 6.696948 4.927246 5.885810 25 C 3.989117 7.163451 7.762383 6.383041 7.345268 26 C 4.701486 8.065640 9.097731 7.342376 8.291400 27 C 6.077564 9.149764 10.150880 8.677896 9.633773 28 C 6.764152 9.426418 10.045758 9.152477 10.116846 29 C 6.301479 8.679312 8.862615 8.413652 9.368662 30 C 4.985133 7.528477 7.640498 7.028617 7.982277 31 C 8.197735 10.689720 11.311603 10.583508 11.548174 32 H 7.359145 6.757004 5.278741 4.629628 3.694405 33 H 7.418132 7.316695 2.681133 4.964010 4.651953 34 H 2.934873 2.589389 4.470256 2.438163 2.759859 35 H 6.163639 2.684627 4.499661 6.012018 6.316370 36 H 3.746177 5.606419 3.096117 3.329636 4.066209 37 H 2.445279 6.536069 8.108125 5.261745 6.109455 38 H 4.422832 8.094566 9.424150 7.190316 8.107188 39 H 6.776021 9.926797 11.164965 9.469416 10.412788 40 H 7.129268 9.145933 9.014476 9.037347 9.975237 41 H 4.921232 7.088324 6.717871 6.585342 7.511489 42 H 5.274762 6.512188 2.261057 3.356690 3.552519 43 H 4.719498 6.963226 3.799952 2.589123 2.719217 6 7 8 9 10 6 N 0.000000 7 N 2.251087 0.000000 8 N 2.185124 1.350509 0.000000 9 N 8.187538 6.617131 6.142692 0.000000 10 N 15.688917 14.232037 13.667888 7.617409 0.000000 11 C 1.355041 1.320915 2.088311 7.817231 15.420801 12 C 1.321652 2.198741 1.341407 7.193521 14.599652 13 C 3.609483 2.431942 1.454740 4.896642 12.341650 14 C 4.489245 2.868290 2.438637 3.775602 11.377394 15 C 4.924344 3.705298 3.268649 3.606896 10.989702 16 C 5.567366 4.200923 4.200729 4.018174 11.129073 17 C 6.148892 5.141716 5.127904 4.811196 11.364105 18 C 6.397866 5.800357 5.485949 5.075307 11.225169 19 C 5.606104 5.265249 4.683878 5.038845 11.458263 20 C 4.702414 4.180984 3.470762 4.539468 11.508283 21 C 5.780810 4.328401 3.756853 2.409729 9.955273 22 C 7.088571 5.392016 5.042830 1.300326 8.874928 23 C 9.195213 7.251496 7.177322 2.308094 7.765859 24 C 9.305181 7.563139 7.249625 1.377789 6.863395 25 C 10.633301 8.975664 8.576671 2.459691 5.388420 26 C 11.809936 10.033717 9.739162 3.740989 4.831388 27 C 13.045409 11.336241 10.975074 4.879633 3.508826 28 C 13.220066 11.684390 11.179941 5.072746 2.595966 29 C 12.190338 10.800274 10.192884 4.226400 3.509622 30 C 10.861827 9.425997 8.852045 2.840734 4.833065 31 C 14.582195 13.093292 12.552708 6.477310 1.157933 32 H 2.151391 2.100816 3.128893 8.572264 16.179616 33 H 2.152427 3.226304 2.129067 7.334842 14.513590 34 H 5.897896 4.209915 4.477181 4.112531 11.214332 35 H 7.440725 6.884720 6.565225 5.475089 10.930640 36 H 6.024074 4.874877 4.031931 2.566715 9.718424 37 H 10.054484 8.028845 8.069746 3.351249 7.729504 38 H 11.848043 9.943593 9.783962 4.095173 5.635060 39 H 13.956389 12.175284 11.878581 5.845121 3.487674 40 H 12.512331 11.279408 10.572499 4.861063 3.489067 41 H 10.084793 8.799939 8.126295 2.467191 5.651674 42 H 3.931739 3.305261 2.069696 4.942628 12.127191 43 H 4.146214 2.793911 2.086118 5.113822 12.434234 11 12 13 14 15 11 C 0.000000 12 C 2.092426 0.000000 13 C 3.481402 2.537785 0.000000 14 C 4.061327 3.622910 1.516532 0.000000 15 C 4.643662 4.126147 2.680208 1.557636 0.000000 16 C 5.045978 5.062575 3.892533 2.586945 1.483055 17 C 5.754615 5.752516 4.984339 3.820848 2.455644 18 C 6.306569 5.873345 5.296332 4.363917 2.818118 19 C 5.740135 4.922572 4.478226 3.861417 2.418859 20 C 4.804455 3.859379 3.151391 2.664312 1.473123 21 C 5.478762 4.793445 2.596453 1.470881 1.576310 22 C 6.614878 6.177828 3.879864 2.616655 2.672746 23 C 8.507733 8.406789 6.081424 4.784593 4.870089 24 C 8.801228 8.379989 6.032672 4.829471 4.728213 25 C 10.201496 9.650356 7.310194 6.184468 5.971664 26 C 11.284983 10.870768 8.486720 7.328311 7.192963 27 C 12.578219 12.063509 9.691593 8.580098 8.371953 28 C 12.888638 12.168237 9.870234 8.846125 8.515533 29 C 11.962320 11.100579 8.887823 7.934557 7.522698 30 C 10.596551 9.795883 7.559925 6.563692 6.187826 31 C 14.288472 13.507517 11.232313 10.244297 9.878330 32 H 1.080294 3.136614 4.463607 4.877376 5.409138 33 H 3.152011 1.080344 2.873341 4.069942 4.441837 34 H 5.145817 5.497189 4.171466 2.767357 2.225237 35 H 7.372974 6.922063 6.323099 5.351815 3.796829 36 H 5.948098 4.885961 2.758744 2.183142 2.210721 37 H 9.279927 9.329896 7.024556 5.724162 5.842187 38 H 11.210432 10.983027 8.582803 7.379641 7.364333 39 H 13.430737 13.003082 10.606080 9.474281 9.312489 40 H 12.394030 11.383035 9.276109 8.419065 7.924832 41 H 9.921094 8.985366 6.850000 5.939720 5.479099 42 H 4.144748 2.665610 1.087189 2.176850 2.905577 43 H 3.899846 3.167906 1.093383 2.117740 3.549482 16 17 18 19 20 16 C 0.000000 17 C 1.346345 0.000000 18 C 2.416582 1.454569 0.000000 19 C 2.753528 2.365402 1.344424 0.000000 20 C 2.443125 2.735281 2.360518 1.331217 0.000000 21 C 2.635954 3.730481 4.053925 3.627663 2.650233 22 C 3.090426 4.133838 4.649592 4.581113 3.876824 23 C 4.716403 5.568589 6.307924 6.613069 6.136348 24 C 4.828823 5.568549 5.999052 6.181013 5.776553 25 C 6.088237 6.653906 6.895969 7.102396 6.845808 26 C 7.165842 7.720215 8.076457 8.391710 8.153177 27 C 8.373612 8.824805 9.048125 9.364292 9.217325 28 C 8.648299 9.000320 8.997574 9.224151 9.162713 29 C 7.790574 8.115771 7.964934 8.077831 8.030617 30 C 6.476841 6.900968 6.845874 6.933265 6.788793 31 C 10.015260 10.295858 10.209982 10.440991 10.447352 32 H 5.569455 6.200707 6.879531 6.467444 5.642069 33 H 5.550946 6.158136 6.034832 4.915505 3.899309 34 H 1.082953 2.109898 3.401487 3.836156 3.432653 35 H 3.302879 2.192618 1.088425 2.161996 3.331371 36 H 3.478244 4.385871 4.370603 3.695890 2.728095 37 H 5.535793 6.330238 7.159389 7.571627 7.139883 38 H 7.219622 7.848931 8.388628 8.767062 8.464655 39 H 9.238956 9.691817 9.987428 10.361059 10.214204 40 H 8.285364 8.522150 8.189924 8.220792 8.249858 41 H 5.922583 6.320976 6.114516 6.066616 5.924001 42 H 4.312405 5.251368 5.267027 4.249014 2.949254 43 H 4.672951 5.868497 6.282965 5.518826 4.193763 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889473 2.424082 0.000000 24 C 3.613502 2.216800 1.368111 0.000000 25 C 4.865357 3.587536 2.539576 1.475108 0.000000 26 C 6.098262 4.721853 3.022117 2.507061 1.401238 27 C 7.283521 5.974050 4.405307 3.778296 2.421970 28 C 7.450493 6.306095 5.207183 4.267447 2.792455 29 C 6.489535 5.518416 4.953598 3.764721 2.421969 30 C 5.127973 4.132332 3.772576 2.485676 1.400698 31 C 8.831480 7.726842 6.620992 5.705468 4.230488 32 H 6.305328 7.330539 9.052814 9.468340 10.898709 33 H 5.006160 6.457411 8.791543 8.601915 9.776277 34 H 2.963178 3.063410 4.266096 4.680699 6.027811 35 H 4.863500 5.264465 6.676108 6.279636 6.990908 36 H 1.085459 2.131448 4.486588 3.911724 4.944943 37 H 4.931787 3.483108 1.080097 2.212241 2.944347 38 H 6.293047 4.840231 2.722264 2.734344 2.162253 39 H 8.228240 6.868744 5.067617 4.654312 3.406339 40 H 6.952292 6.156752 5.896790 4.634939 3.406507 41 H 4.472073 3.734286 4.039241 2.676279 2.146925 42 H 2.751178 4.143663 6.478491 6.199806 7.344665 43 H 3.083331 4.111560 6.089273 6.129961 7.404737 26 27 28 29 30 26 C 0.000000 27 C 1.385662 0.000000 28 C 2.407607 1.400121 0.000000 29 C 2.790176 2.427718 1.398987 0.000000 30 C 2.415905 2.790775 2.407948 1.386789 0.000000 31 C 3.721718 2.455550 1.438034 2.455764 3.722939 32 H 11.920568 13.241478 13.624718 12.751826 11.375751 33 H 11.054044 12.177224 12.163192 11.022788 9.773642 34 H 6.959069 8.237927 8.685047 7.970880 6.640759 35 H 8.119956 8.975242 8.843671 7.829205 6.836901 36 H 6.263373 7.328219 7.312208 6.227668 4.937219 37 H 2.911691 4.245418 5.281574 5.310285 4.312396 38 H 1.084558 2.133403 3.385937 3.874641 3.403786 39 H 2.149233 1.084072 2.156381 3.408307 3.874819 40 H 3.874386 3.408449 2.155187 1.084235 2.150393 41 H 3.394135 3.874125 3.393997 2.147797 1.083416 42 H 8.602924 9.718265 9.743861 8.660681 7.393135 43 H 8.493995 9.709772 9.963962 9.061839 7.748324 31 32 33 34 35 31 C 0.000000 32 H 15.038240 0.000000 33 H 13.454002 4.168028 0.000000 34 H 10.081920 5.538499 6.123245 0.000000 35 H 9.970151 7.915448 7.026174 4.186054 0.000000 36 H 8.631519 6.872153 4.863637 3.974074 5.108523 37 H 6.623726 9.746135 9.769163 4.957480 7.469195 38 H 4.586856 11.772580 11.263607 6.852242 8.496395 39 H 2.673519 14.054591 13.155210 9.022472 9.897831 40 H 2.673889 13.228156 11.208160 8.586196 7.988494 41 H 4.600694 10.748018 8.893050 6.238262 6.143950 42 H 11.052247 5.193995 2.568179 4.797297 6.235342 43 H 11.325419 4.807039 3.518203 4.759109 7.293335 36 37 38 39 40 36 H 0.000000 37 H 5.559871 0.000000 38 H 6.611936 2.250663 0.000000 39 H 8.326967 4.697986 2.460662 0.000000 40 H 6.551006 6.332266 4.958820 4.301017 0.000000 41 H 4.135677 4.785702 4.295733 4.958184 2.483386 42 H 2.487133 7.485869 8.829864 10.684548 8.929687 43 H 3.235419 6.968886 8.520208 10.576235 9.504229 41 42 43 41 H 0.000000 42 H 6.579150 0.000000 43 H 7.125855 1.780738 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270806 0.0637404 0.0618210 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7571006782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000914 -0.000213 0.000112 Rot= 1.000000 0.000003 0.000009 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2242 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2111 376. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117453 A.U. after 7 cycles NFock= 7 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 0.000006316 0.000009735 -0.000006868 2 9 -0.000073452 -0.000044920 -0.000009355 3 9 -0.000047450 0.000002057 0.000018899 4 8 0.000002932 0.000082752 0.000009728 5 1 0.000014048 -0.000023408 -0.000021916 6 7 -0.000003902 -0.000004855 -0.000070816 7 7 0.000006070 0.000014801 0.000054162 8 7 0.000015242 -0.000068366 -0.000060735 9 7 -0.000024695 -0.000020034 0.000027406 10 7 0.000003117 -0.000013874 -0.000036274 11 6 0.000016902 0.000053161 0.000037121 12 6 -0.000032722 -0.000021405 0.000083445 13 6 -0.000087284 0.000017312 0.000008469 14 6 0.000101759 -0.000084794 -0.000040872 15 6 -0.000082604 0.000063251 0.000061854 16 6 -0.000024061 -0.000022249 -0.000012913 17 6 0.000129243 0.000091857 0.000025497 18 6 -0.000028685 -0.000065184 -0.000018245 19 6 -0.000015716 0.000035937 0.000002194 20 6 0.000075361 -0.000005390 -0.000025017 21 6 -0.000032100 -0.000013440 -0.000000835 22 6 -0.000003770 -0.000051732 0.000002136 23 6 0.000014693 0.000046094 0.000006269 24 6 0.000019038 0.000020704 -0.000018599 25 6 0.000009147 0.000040573 0.000017063 26 6 0.000019816 0.000027643 -0.000036058 27 6 0.000008989 0.000051101 0.000014280 28 6 0.000005035 -0.000037352 -0.000051930 29 6 -0.000026074 -0.000008221 0.000057366 30 6 -0.000008582 -0.000102475 -0.000044249 31 6 -0.000009437 0.000027793 0.000092938 32 1 0.000003648 0.000006430 -0.000015938 33 1 0.000004567 0.000014894 -0.000012351 34 1 -0.000009367 -0.000003446 -0.000004124 35 1 0.000014956 0.000016664 0.000001639 36 1 0.000006190 0.000022457 -0.000004789 37 1 -0.000000795 -0.000018055 -0.000012821 38 1 -0.000001080 -0.000015237 -0.000004474 39 1 -0.000000732 -0.000001379 0.000004294 40 1 -0.000000707 -0.000004217 0.000002829 41 1 0.000007623 0.000006996 -0.000012735 42 1 0.000002383 0.000001479 -0.000004697 43 1 0.000026141 -0.000023662 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129243 RMS 0.000037659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084247 RMS 0.000018092 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= -3.76D-07 DEPred=-3.39D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.62D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00552 0.01052 0.01102 0.01137 Eigenvalues --- 0.01445 0.01480 0.01669 0.01702 0.01787 Eigenvalues --- 0.01809 0.01836 0.01909 0.01952 0.02049 Eigenvalues --- 0.02092 0.02113 0.02141 0.02150 0.02153 Eigenvalues --- 0.02182 0.02184 0.02206 0.02213 0.02213 Eigenvalues --- 0.02330 0.02380 0.02402 0.02455 0.02521 Eigenvalues --- 0.02527 0.02559 0.02682 0.02925 0.03450 Eigenvalues --- 0.03547 0.04718 0.05731 0.05884 0.06844 Eigenvalues --- 0.08031 0.09147 0.09191 0.11327 0.12784 Eigenvalues --- 0.13788 0.15519 0.15801 0.15976 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16035 0.16213 Eigenvalues --- 0.16396 0.17701 0.18037 0.20355 0.21049 Eigenvalues --- 0.21971 0.22412 0.22936 0.23238 0.23348 Eigenvalues --- 0.23746 0.24014 0.24364 0.24562 0.24659 Eigenvalues --- 0.24997 0.25105 0.25272 0.25958 0.26772 Eigenvalues --- 0.29393 0.30178 0.30557 0.31435 0.32256 Eigenvalues --- 0.33266 0.33402 0.34330 0.34541 0.34970 Eigenvalues --- 0.35060 0.35139 0.35233 0.35301 0.35407 Eigenvalues --- 0.35436 0.35518 0.35596 0.35619 0.35703 Eigenvalues --- 0.35924 0.35965 0.36662 0.40085 0.41907 Eigenvalues --- 0.42487 0.43216 0.43882 0.45739 0.46429 Eigenvalues --- 0.46949 0.47740 0.48338 0.48808 0.49641 Eigenvalues --- 0.50971 0.51576 0.52088 0.52999 0.54529 Eigenvalues --- 0.55122 0.56634 0.58425 0.60303 0.60599 Eigenvalues --- 0.63276 0.65296 1.30537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.85845511D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38132 0.22988 -0.69103 -0.07077 0.07363 RFO-DIIS coefs: 0.13188 0.00043 -0.02463 -0.03082 0.00011 Iteration 1 RMS(Cart)= 0.00100275 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 -0.00003 0.00009 -0.00014 -0.00005 3.29561 R2 3.23959 0.00001 -0.00006 0.00005 -0.00001 3.23958 R3 2.53447 0.00008 0.00010 0.00006 0.00016 2.53463 R4 2.55041 -0.00005 -0.00010 0.00000 -0.00009 2.55031 R5 1.84796 0.00003 -0.00028 0.00021 -0.00007 1.84789 R6 2.60719 -0.00006 0.00005 -0.00013 -0.00009 2.60710 R7 2.56066 -0.00002 0.00012 -0.00009 0.00004 2.56069 R8 2.49756 0.00002 0.00014 -0.00006 0.00008 2.49764 R9 2.55209 -0.00006 -0.00012 -0.00000 -0.00012 2.55197 R10 2.49617 0.00002 -0.00003 0.00004 0.00001 2.49617 R11 2.53489 -0.00003 -0.00011 0.00003 -0.00009 2.53481 R12 2.74906 -0.00002 0.00003 -0.00004 -0.00001 2.74905 R13 2.45726 0.00000 0.00003 -0.00003 0.00001 2.45727 R14 2.60364 -0.00005 -0.00005 -0.00001 -0.00005 2.60359 R15 2.18818 -0.00004 0.00003 -0.00004 -0.00001 2.18816 R16 2.04146 0.00001 -0.00001 0.00002 0.00001 2.04147 R17 2.04155 0.00001 -0.00001 0.00002 0.00001 2.04157 R18 2.86583 -0.00005 -0.00008 -0.00005 -0.00013 2.86570 R19 2.05449 0.00000 -0.00004 0.00001 -0.00003 2.05446 R20 2.06619 0.00003 -0.00000 0.00006 0.00006 2.06625 R21 2.94351 0.00006 0.00035 0.00013 0.00048 2.94398 R22 2.77956 0.00002 -0.00003 0.00001 -0.00002 2.77954 R23 2.80257 0.00000 -0.00013 0.00002 -0.00011 2.80245 R24 2.78380 0.00002 0.00002 0.00001 0.00003 2.78383 R25 2.97879 0.00000 -0.00019 0.00002 -0.00017 2.97862 R26 2.54422 -0.00002 -0.00003 0.00002 -0.00001 2.54421 R27 2.04648 0.00001 0.00000 0.00001 0.00001 2.04650 R28 2.74874 -0.00004 -0.00004 -0.00013 -0.00017 2.74857 R29 2.54059 0.00000 0.00010 -0.00000 0.00010 2.54069 R30 2.05683 -0.00000 -0.00004 0.00003 -0.00001 2.05682 R31 2.51564 0.00002 0.00003 0.00004 0.00008 2.51571 R32 2.79243 -0.00000 0.00003 -0.00002 0.00001 2.79244 R33 2.05122 0.00002 0.00001 0.00003 0.00004 2.05126 R34 2.58535 -0.00001 0.00001 -0.00003 -0.00002 2.58534 R35 2.04109 0.00001 -0.00004 0.00005 0.00001 2.04110 R36 2.78755 -0.00000 0.00002 -0.00001 0.00000 2.78755 R37 2.64796 -0.00003 0.00000 -0.00004 -0.00004 2.64792 R38 2.64693 -0.00007 -0.00010 -0.00003 -0.00013 2.64681 R39 2.61852 0.00003 0.00012 -0.00005 0.00007 2.61859 R40 2.04952 0.00001 -0.00005 0.00006 0.00001 2.04953 R41 2.64584 -0.00004 -0.00008 0.00000 -0.00007 2.64577 R42 2.04860 0.00000 -0.00004 0.00003 -0.00001 2.04859 R43 2.64370 -0.00003 -0.00001 -0.00003 -0.00004 2.64366 R44 2.71749 0.00006 0.00003 0.00008 0.00011 2.71760 R45 2.62065 0.00006 0.00010 -0.00000 0.00010 2.62075 R46 2.04891 -0.00000 -0.00005 0.00003 -0.00002 2.04889 R47 2.04736 0.00002 0.00001 0.00002 0.00003 2.04739 A1 1.55337 -0.00002 -0.00014 0.00010 -0.00004 1.55333 A2 1.87007 0.00003 0.00015 -0.00002 0.00013 1.87020 A3 1.79472 -0.00004 -0.00025 0.00006 -0.00019 1.79452 A4 1.79475 -0.00003 -0.00006 -0.00009 -0.00014 1.79460 A5 1.91166 0.00003 0.00004 0.00008 0.00012 1.91178 A6 2.09721 0.00001 0.00000 0.00001 0.00001 2.09722 A7 2.27431 -0.00004 -0.00005 -0.00009 -0.00013 2.27417 A8 1.94959 0.00001 -0.00007 0.00008 0.00001 1.94960 A9 1.99899 0.00003 0.00015 0.00003 0.00018 1.99917 A10 2.15934 -0.00003 -0.00009 -0.00007 -0.00016 2.15918 A11 2.12485 -0.00000 -0.00005 0.00004 -0.00001 2.12484 A12 1.92464 0.00001 0.00012 -0.00008 0.00004 1.92468 A13 2.21676 -0.00002 0.00002 -0.00009 -0.00007 2.21669 A14 2.14176 0.00001 -0.00014 0.00017 0.00003 2.14179 A15 1.92510 0.00000 0.00003 -0.00001 0.00002 1.92512 A16 1.88759 -0.00000 0.00008 -0.00010 -0.00003 1.88757 A17 1.90389 -0.00001 -0.00008 -0.00000 -0.00008 1.90380 A18 1.96183 -0.00000 0.00003 0.00003 0.00006 1.96189 A19 1.87377 0.00001 -0.00004 0.00008 0.00003 1.87381 A20 1.91112 0.00000 -0.00002 0.00001 -0.00001 1.91111 A21 1.97923 -0.00001 -0.00009 0.00002 -0.00007 1.97916 A22 2.00805 0.00000 0.00001 -0.00012 -0.00010 2.00795 A23 2.00126 0.00001 -0.00004 0.00003 -0.00000 2.00126 A24 2.11783 0.00001 0.00009 0.00006 0.00015 2.11797 A25 2.10675 0.00000 0.00016 0.00002 0.00018 2.10693 A26 2.03455 0.00000 -0.00016 -0.00013 -0.00029 2.03426 A27 2.14748 -0.00001 -0.00027 0.00004 -0.00023 2.14725 A28 1.94553 0.00000 0.00005 0.00006 0.00011 1.94564 A29 2.07629 0.00001 0.00029 -0.00001 0.00028 2.07657 A30 2.10607 -0.00000 0.00008 0.00001 0.00009 2.10616 A31 2.10059 -0.00002 0.00010 -0.00007 0.00003 2.10062 A32 2.08485 0.00002 -0.00003 0.00008 0.00005 2.08489 A33 2.09765 -0.00000 -0.00007 -0.00001 -0.00007 2.09758 A34 2.11079 -0.00004 -0.00018 -0.00003 -0.00020 2.11059 A35 2.07438 0.00001 0.00015 -0.00005 0.00010 2.07449 A36 2.08062 0.00003 -0.00003 0.00010 0.00007 2.08069 A37 2.01249 0.00000 0.00004 0.00009 0.00013 2.01261 A38 2.06687 0.00002 0.00004 0.00004 0.00008 2.06695 A39 2.18310 -0.00002 -0.00013 -0.00010 -0.00023 2.18288 A40 2.16112 -0.00002 -0.00014 -0.00003 -0.00017 2.16095 A41 2.06221 0.00001 -0.00012 0.00005 -0.00007 2.06214 A42 2.13230 -0.00001 -0.00004 -0.00005 -0.00009 2.13221 A43 2.07904 -0.00000 0.00022 -0.00001 0.00021 2.07924 A44 2.18349 0.00000 0.00009 0.00001 0.00010 2.18358 A45 2.03317 -0.00001 -0.00013 -0.00003 -0.00016 2.03301 A46 2.13097 -0.00000 0.00002 -0.00001 0.00001 2.13098 A47 1.93668 -0.00001 -0.00019 -0.00000 -0.00020 1.93648 A48 1.94791 0.00000 0.00003 0.00001 0.00004 1.94795 A49 1.99294 0.00001 0.00011 -0.00009 0.00002 1.99296 A50 2.19250 0.00002 -0.00002 0.00006 0.00004 2.19255 A51 2.09768 -0.00003 -0.00009 0.00003 -0.00006 2.09761 A52 1.93218 0.00002 0.00015 -0.00010 0.00005 1.93222 A53 2.10136 -0.00003 -0.00016 0.00002 -0.00014 2.10122 A54 2.24964 0.00001 0.00001 0.00009 0.00009 2.24973 A55 1.99663 -0.00001 -0.00005 0.00001 -0.00004 1.99658 A56 2.07840 -0.00001 -0.00001 -0.00000 -0.00001 2.07839 A57 2.20813 0.00002 0.00006 -0.00000 0.00006 2.20819 A58 2.11660 0.00002 0.00003 0.00001 0.00004 2.11663 A59 2.08729 -0.00001 0.00000 -0.00001 -0.00001 2.08728 A60 2.07930 -0.00001 -0.00003 0.00000 -0.00003 2.07927 A61 2.10656 0.00001 0.00002 -0.00000 0.00001 2.10657 A62 2.10044 -0.00001 0.00004 -0.00002 0.00002 2.10046 A63 2.07615 -0.00000 -0.00005 0.00003 -0.00003 2.07612 A64 2.08729 0.00001 -0.00004 0.00004 0.00001 2.08730 A65 2.10278 -0.00000 -0.00002 -0.00000 -0.00002 2.10276 A66 2.09310 -0.00001 0.00006 -0.00004 0.00002 2.09312 A67 2.09958 -0.00002 0.00006 -0.00007 -0.00001 2.09957 A68 2.09096 0.00001 -0.00002 0.00005 0.00002 2.09099 A69 2.09264 0.00001 -0.00003 0.00002 -0.00001 2.09262 A70 2.08779 0.00001 -0.00007 0.00005 -0.00002 2.08777 A71 2.09259 -0.00001 0.00006 -0.00003 0.00003 2.09263 A72 2.10280 -0.00000 0.00000 -0.00001 -0.00001 2.10279 A73 2.10582 0.00001 0.00006 -0.00002 0.00004 2.10586 A74 2.07774 -0.00001 0.00001 0.00001 0.00002 2.07775 A75 2.09962 -0.00000 -0.00007 0.00001 -0.00005 2.09957 A76 3.14139 0.00001 0.00034 -0.00018 0.00016 3.14155 A77 3.14182 -0.00001 -0.00010 -0.00008 -0.00019 3.14163 D1 0.00929 0.00000 -0.00005 0.00003 -0.00002 0.00927 D2 3.13832 0.00000 0.00011 -0.00005 0.00006 3.13837 D3 -0.01050 -0.00000 0.00006 -0.00006 -0.00000 -0.01050 D4 3.12659 0.00000 -0.00001 0.00007 0.00006 3.12664 D5 -0.89485 0.00001 -0.00002 0.00025 0.00024 -0.89461 D6 1.65136 0.00002 0.00005 0.00021 0.00026 1.65161 D7 2.87167 0.00000 -0.00013 0.00015 0.00002 2.87169 D8 -0.00696 -0.00000 0.00003 -0.00010 -0.00007 -0.00703 D9 3.13429 0.00000 -0.00004 0.00005 0.00000 3.13430 D10 0.00578 0.00000 0.00001 0.00008 0.00008 0.00587 D11 -3.12965 0.00001 -0.00016 0.00026 0.00011 -3.12955 D12 -0.00120 -0.00000 0.00006 -0.00003 0.00002 -0.00118 D13 3.13516 -0.00001 0.00000 -0.00039 -0.00039 3.13477 D14 0.00515 0.00000 -0.00005 0.00009 0.00003 0.00519 D15 -3.13610 -0.00000 0.00002 -0.00006 -0.00004 -3.13615 D16 -0.00308 0.00000 -0.00004 -0.00003 -0.00007 -0.00315 D17 3.13267 -0.00000 0.00011 -0.00020 -0.00009 3.13258 D18 -3.13874 0.00001 0.00002 0.00037 0.00039 -3.13835 D19 -0.00299 0.00001 0.00017 0.00019 0.00037 -0.00262 D20 -0.83396 -0.00001 -0.00042 0.00007 -0.00036 -0.83432 D21 -2.98585 -0.00000 -0.00053 0.00011 -0.00043 -2.98628 D22 1.22003 0.00001 -0.00050 0.00015 -0.00035 1.21967 D23 2.30116 -0.00002 -0.00049 -0.00037 -0.00086 2.30031 D24 0.14927 -0.00001 -0.00060 -0.00033 -0.00093 0.14835 D25 -1.92803 -0.00000 -0.00057 -0.00029 -0.00086 -1.92889 D26 -0.00529 0.00000 0.00003 0.00001 0.00003 -0.00525 D27 -3.13507 -0.00000 -0.00012 0.00008 -0.00004 -3.13511 D28 -0.00316 -0.00000 0.00002 -0.00006 -0.00004 -0.00319 D29 -3.13752 -0.00000 0.00008 -0.00010 -0.00002 -3.13754 D30 1.20257 0.00000 0.00045 -0.00006 0.00039 1.20296 D31 -1.30191 -0.00000 0.00042 0.00005 0.00047 -1.30144 D32 -2.60569 0.00001 0.00049 0.00005 0.00054 -2.60514 D33 -2.97257 -0.00000 0.00059 -0.00018 0.00041 -2.97216 D34 0.80613 -0.00001 0.00056 -0.00007 0.00049 0.80663 D35 -0.49764 0.00001 0.00063 -0.00007 0.00056 -0.49707 D36 -0.86990 0.00000 0.00056 -0.00010 0.00046 -0.86944 D37 2.90880 -0.00000 0.00053 0.00002 0.00055 2.90935 D38 1.60503 0.00001 0.00060 0.00001 0.00062 1.60564 D39 -0.04061 -0.00000 -0.00054 0.00003 -0.00051 -0.04112 D40 -2.56156 0.00000 0.00013 0.00006 0.00019 -2.56137 D41 2.45417 -0.00000 -0.00054 -0.00004 -0.00058 2.45359 D42 -0.06678 0.00000 0.00013 -0.00001 0.00012 -0.06666 D43 0.07298 0.00001 0.00012 0.00017 0.00029 0.07327 D44 2.66600 0.00001 0.00012 0.00013 0.00025 2.66625 D45 -2.39416 0.00001 0.00010 0.00006 0.00015 -2.39401 D46 0.19886 0.00001 0.00009 0.00002 0.00012 0.19897 D47 -2.88107 0.00001 0.00129 0.00012 0.00141 -2.87966 D48 0.27558 0.00001 0.00099 0.00019 0.00118 0.27675 D49 -0.29085 -0.00000 0.00060 0.00010 0.00069 -0.29016 D50 2.86580 -0.00000 0.00029 0.00017 0.00046 2.86625 D51 2.28490 0.00000 0.00131 0.00020 0.00151 2.28641 D52 -0.84163 0.00000 0.00100 0.00027 0.00128 -0.84036 D53 0.08150 -0.00000 -0.00186 -0.00010 -0.00196 0.07954 D54 3.07766 -0.00001 -0.00148 -0.00014 -0.00161 3.07604 D55 -2.46700 0.00000 -0.00117 -0.00001 -0.00118 -2.46818 D56 0.52915 -0.00000 -0.00078 -0.00005 -0.00083 0.52832 D57 1.25140 -0.00001 -0.00197 -0.00011 -0.00208 1.24931 D58 -2.03564 -0.00001 -0.00159 -0.00015 -0.00173 -2.03737 D59 -0.19990 -0.00001 -0.00057 -0.00020 -0.00077 -0.20067 D60 -2.55422 -0.00000 -0.00040 -0.00019 -0.00059 -2.55481 D61 2.32290 -0.00000 0.00021 -0.00007 0.00014 2.32305 D62 -0.03142 0.00001 0.00038 -0.00006 0.00032 -0.03110 D63 3.13548 0.00000 -0.00002 -0.00007 -0.00009 3.13539 D64 -0.20769 0.00000 -0.00033 0.00007 -0.00026 -0.20795 D65 -0.02128 0.00000 0.00029 -0.00014 0.00015 -0.02113 D66 2.91873 0.00000 -0.00002 0.00000 -0.00002 2.91872 D67 -2.82859 -0.00001 -0.00010 -0.00016 -0.00027 -2.82886 D68 0.51914 -0.00000 0.00016 -0.00029 -0.00013 0.51902 D69 0.51034 -0.00000 0.00024 -0.00031 -0.00007 0.51028 D70 -2.42510 0.00001 0.00051 -0.00043 0.00007 -2.42503 D71 -0.27476 0.00001 -0.00048 0.00040 -0.00008 -0.27484 D72 2.64504 0.00001 -0.00074 0.00056 -0.00019 2.64485 D73 2.73534 -0.00000 0.00118 -0.00024 0.00094 2.73628 D74 -0.25472 0.00000 0.00078 -0.00021 0.00057 -0.25415 D75 -0.12581 -0.00001 0.00039 -0.00016 0.00022 -0.12559 D76 3.00252 -0.00001 0.00055 -0.00025 0.00031 3.00283 D77 1.19177 0.00001 0.00069 -0.00011 0.00058 1.19236 D78 -1.96308 0.00001 0.00086 -0.00019 0.00067 -1.96241 D79 -2.74151 -0.00000 0.00044 -0.00012 0.00031 -2.74119 D80 0.38683 -0.00000 0.00060 -0.00020 0.00040 0.38723 D81 0.01009 0.00000 -0.00006 0.00008 0.00002 0.01011 D82 -3.13936 0.00000 -0.00012 0.00012 0.00000 -3.13936 D83 -3.12650 -0.00000 0.00002 -0.00006 -0.00004 -3.12654 D84 0.00722 -0.00000 -0.00004 -0.00002 -0.00006 0.00717 D85 -3.01550 -0.00000 -0.00018 -0.00010 -0.00028 -3.01578 D86 0.12695 -0.00000 -0.00022 -0.00005 -0.00027 0.12669 D87 0.13429 -0.00000 -0.00011 -0.00015 -0.00026 0.13403 D88 -3.00644 -0.00000 -0.00015 -0.00010 -0.00025 -3.00669 D89 -3.13346 -0.00000 -0.00002 0.00001 -0.00001 -3.13347 D90 0.01719 0.00000 -0.00001 -0.00000 -0.00001 0.01718 D91 0.00728 -0.00000 0.00002 -0.00004 -0.00002 0.00725 D92 -3.12526 0.00000 0.00003 -0.00005 -0.00002 -3.12528 D93 3.13500 0.00000 0.00002 -0.00002 0.00001 3.13501 D94 -0.00520 0.00000 0.00004 -0.00003 0.00001 -0.00519 D95 -0.00575 0.00000 -0.00002 0.00004 0.00002 -0.00573 D96 3.13724 0.00000 0.00000 0.00002 0.00002 3.13726 D97 -0.00375 0.00000 -0.00002 0.00003 0.00001 -0.00375 D98 -3.14091 0.00000 0.00000 0.00000 0.00001 -3.14090 D99 3.12890 -0.00000 -0.00003 0.00004 0.00000 3.12891 D100 -0.00825 -0.00000 -0.00001 0.00001 0.00000 -0.00825 D101 -0.00137 0.00000 0.00002 -0.00001 0.00001 -0.00136 D102 -3.14046 0.00000 0.00001 -0.00002 -0.00000 -3.14046 D103 3.13581 0.00000 -0.00000 0.00002 0.00001 3.13583 D104 -0.00328 0.00000 -0.00001 0.00001 -0.00000 -0.00328 D105 0.00287 -0.00000 -0.00002 0.00001 -0.00002 0.00285 D106 -3.14007 -0.00000 0.00001 -0.00001 -0.00000 -3.14007 D107 -3.14123 -0.00000 -0.00001 0.00001 0.00000 -3.14123 D108 -0.00098 -0.00000 0.00002 -0.00000 0.00002 -0.00096 D109 0.00074 0.00000 0.00002 -0.00002 -0.00000 0.00074 D110 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13950 -0.00000 -0.00001 -0.00000 -0.00002 -3.13952 D112 0.00068 -0.00000 -0.00003 0.00001 -0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005470 0.000006 NO RMS Displacement 0.001003 0.000004 NO Predicted change in Energy=-1.769738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.613145 5.314960 7.281431 2 9 0 -1.116501 7.947553 3.835282 3 9 0 3.888470 9.617630 3.862145 4 8 0 3.105145 5.628674 4.900871 5 1 0 3.255836 5.388285 3.965072 6 7 0 5.279031 7.433548 0.955997 7 7 0 4.367695 6.035356 2.466818 8 7 0 4.957936 7.079031 3.088156 9 7 0 2.047400 7.544681 8.477403 10 7 0 -0.369564 9.398258 15.459336 11 6 0 4.583331 6.294422 1.189629 12 6 0 5.492683 7.901585 2.173443 13 6 0 4.934329 7.174053 4.539593 14 6 0 3.530795 6.931306 5.059998 15 6 0 2.416482 8.011025 4.920243 16 6 0 1.057783 7.521708 4.582933 17 6 0 0.113892 8.378736 4.150272 18 6 0 0.348811 9.809672 4.263155 19 6 0 1.637974 10.186928 4.205260 20 6 0 2.662249 9.350487 4.358482 21 6 0 3.063226 7.583564 6.292635 22 6 0 2.279856 6.924614 7.358324 23 6 0 0.980915 5.533861 8.859795 24 6 0 1.311365 6.769105 9.346287 25 6 0 0.949982 7.317897 10.666961 26 6 0 0.334374 6.521651 11.641862 27 6 0 -0.008686 7.052063 12.875205 28 6 0 0.267318 8.396780 13.150497 29 6 0 0.887049 9.201346 12.188361 30 6 0 1.224402 8.660473 10.956704 31 6 0 -0.085499 8.951589 14.429488 32 1 0 4.225884 5.639287 0.408558 33 1 0 6.011387 8.811418 2.438600 34 1 0 0.825932 6.470415 4.700538 35 1 0 -0.475782 10.446940 4.577156 36 1 0 3.690845 8.375406 6.689303 37 1 0 0.405440 4.750868 9.331360 38 1 0 0.126594 5.475728 11.443992 39 1 0 -0.484266 6.432644 13.627102 40 1 0 1.099068 10.241513 12.408920 41 1 0 1.704110 9.273781 10.203337 42 1 0 5.317443 8.151728 4.821241 43 1 0 5.577121 6.395430 4.959256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124203 0.000000 3 F 5.948242 5.276326 0.000000 4 O 2.826933 4.933049 4.195750 0.000000 5 H 3.701628 5.067942 4.277637 0.977861 0.000000 6 N 7.611718 7.032590 3.892245 4.852358 4.163046 7 N 5.593480 5.967043 3.874182 2.772010 1.974766 8 N 5.646515 6.181530 2.861346 2.970237 2.554359 9 N 2.567213 5.632217 5.383982 4.193029 5.145046 10 N 9.353213 11.738019 12.356124 11.737315 12.702028 11 C 6.847730 6.497724 4.320751 4.049885 3.207244 12 C 6.916140 6.815067 2.893099 4.278473 3.811837 13 C 4.690860 6.140595 2.742959 2.421701 2.517217 14 C 3.350332 4.912235 2.962958 1.379620 1.911905 15 C 3.672782 3.696368 2.422292 2.479966 2.914728 16 C 3.529880 2.338341 3.595166 2.806484 3.124850 17 C 4.630188 1.341270 3.983129 4.132050 4.341534 18 C 5.559762 2.407842 3.567474 5.048247 5.299841 19 C 5.761902 3.569148 2.346606 4.838817 5.069729 20 C 5.092124 4.064593 1.349568 3.787115 4.025688 21 C 2.868278 4.862221 3.275016 2.400076 3.205292 22 C 1.743961 4.999347 4.697152 2.898213 3.850584 23 C 1.714312 5.955737 7.078668 4.493820 5.399515 24 C 2.543470 6.136323 6.695624 4.927470 5.886010 25 C 3.989155 7.165100 7.760734 6.383259 7.345453 26 C 4.701565 8.067275 9.096190 7.342721 8.291716 27 C 6.077678 9.151468 10.149148 8.678248 9.634092 28 C 6.764229 9.428149 10.043739 9.152705 10.117031 29 C 6.301522 8.681022 8.860456 8.413766 9.368728 30 C 4.985099 7.530122 7.638467 7.028664 7.982284 31 C 8.197876 10.691504 11.309499 10.583786 11.548405 32 H 7.359890 6.753637 5.279046 4.630016 3.694968 33 H 7.417733 7.314627 2.680156 4.963757 4.651991 34 H 2.935266 2.589141 4.470682 2.437924 2.759774 35 H 6.165544 2.684741 4.499521 6.011948 6.315823 36 H 3.746169 5.607056 3.094349 3.329576 4.066148 37 H 2.445191 6.537735 8.107353 5.261956 6.109673 38 H 4.422962 8.096152 9.422922 7.190799 8.107653 39 H 6.776126 9.928465 11.163303 9.469812 10.413158 40 H 7.129259 9.147583 9.012067 9.037336 9.975171 41 H 4.921186 7.089912 6.715681 6.585276 7.511383 42 H 5.274619 6.512253 2.260685 3.356547 3.552445 43 H 4.719430 6.962541 3.799706 2.588821 2.718659 6 7 8 9 10 6 N 0.000000 7 N 2.251234 0.000000 8 N 2.185152 1.350445 0.000000 9 N 8.187023 6.617324 6.142641 0.000000 10 N 15.688007 14.232227 13.667742 7.617404 0.000000 11 C 1.355061 1.320918 2.088144 7.817017 15.420425 12 C 1.321696 2.198744 1.341361 7.192863 14.598662 13 C 3.609476 2.431892 1.454735 4.896741 12.341765 14 C 4.489031 2.868399 2.438588 3.775626 11.377385 15 C 4.923710 3.705375 3.268661 3.606534 10.989038 16 C 5.566092 4.200322 4.200181 4.018304 11.129012 17 C 6.146173 5.140068 5.126606 4.812294 11.365214 18 C 6.394555 5.798596 5.484619 5.076935 11.226744 19 C 5.603223 5.263944 4.682851 5.039872 11.458903 20 C 4.700969 4.180555 3.470363 4.539216 11.507525 21 C 5.780312 4.328449 3.756749 2.409695 9.955178 22 C 7.088290 5.392280 5.042845 1.300330 8.874950 23 C 9.195251 7.252030 7.177469 2.308032 7.766035 24 C 9.304882 7.563508 7.249672 1.377761 6.863478 25 C 10.632820 8.975969 8.576656 2.459658 5.388503 26 C 11.809695 10.034222 9.739296 3.740969 4.831511 27 C 13.045037 11.336707 10.975171 4.879633 3.508931 28 C 13.219339 11.684623 11.179851 5.072728 2.596019 29 C 12.189365 10.800315 10.192648 4.226365 3.509577 30 C 10.860917 9.426012 8.851796 2.840643 4.833089 31 C 14.581412 13.093541 12.552630 6.477342 1.157926 32 H 2.151320 2.100813 3.128739 8.572199 16.179429 33 H 2.152436 3.226304 2.129048 7.333823 14.512081 34 H 5.897399 4.209854 4.477013 4.112267 11.213973 35 H 7.437150 6.882940 6.563933 5.477361 10.933109 36 H 6.023308 4.874766 4.031671 2.566772 9.718365 37 H 10.054619 8.029403 8.069892 3.351218 7.729874 38 H 11.848152 9.944334 9.784295 4.095206 5.635194 39 H 13.956156 12.175849 11.878752 5.845113 3.487851 40 H 12.511043 11.279232 10.572076 4.860973 3.488982 41 H 10.083641 8.799762 8.125891 2.467079 5.651650 42 H 3.931586 3.305202 2.069663 4.942591 12.127034 43 H 4.146400 2.793674 2.086077 5.114398 12.435100 11 12 13 14 15 11 C 0.000000 12 C 2.092316 0.000000 13 C 3.481265 2.537662 0.000000 14 C 4.061183 3.622519 1.516461 0.000000 15 C 4.643215 4.125518 2.680480 1.557889 0.000000 16 C 5.044823 5.061451 3.892346 2.586881 1.482995 17 C 5.752014 5.750384 4.983919 3.820718 2.455603 18 C 6.303547 5.870869 5.296213 4.364054 2.818182 19 C 5.737662 4.920351 4.478298 3.861661 2.419055 20 C 4.803304 3.858117 3.151510 2.664382 1.473138 21 C 5.478438 4.792822 2.596513 1.470869 1.576218 22 C 6.614827 6.177355 3.879909 2.616715 2.672675 23 C 8.508073 8.406513 6.081435 4.784684 4.870037 24 C 8.801259 8.379477 6.032758 4.829540 4.727951 25 C 10.201399 9.649698 7.310291 6.184503 5.971249 26 C 11.285143 10.870296 8.486898 7.328428 7.192605 27 C 12.578288 12.062937 9.691785 8.580208 8.371527 28 C 12.888376 12.167390 9.870346 8.846133 8.514975 29 C 11.961807 11.099542 8.887859 7.934484 7.522072 30 C 10.596054 9.794887 7.559916 6.563582 6.187221 31 C 14.288190 13.506638 11.232468 10.244338 9.877768 32 H 1.080297 3.136493 4.463502 4.877331 5.408732 33 H 3.151911 1.080351 2.873185 4.069384 4.441005 34 H 5.145436 5.496637 4.171323 2.767294 2.225219 35 H 7.369761 6.919482 6.323172 5.352147 3.796917 36 H 5.947558 4.885092 2.758760 2.183043 2.210509 37 H 9.280362 9.329675 7.024506 5.724219 5.842163 38 H 11.210920 10.982840 8.583085 7.379883 7.364144 39 H 13.430948 13.002615 10.606304 9.474421 9.312090 40 H 12.393228 11.381744 9.276036 8.418873 7.924073 41 H 9.920354 8.984176 6.849903 5.939521 5.478422 42 H 4.144528 2.665355 1.087175 2.176820 2.906058 43 H 3.899732 3.168026 1.093413 2.117726 3.549833 16 17 18 19 20 16 C 0.000000 17 C 1.346337 0.000000 18 C 2.416543 1.454478 0.000000 19 C 2.753663 2.365461 1.344475 0.000000 20 C 2.443180 2.735284 2.360494 1.331259 0.000000 21 C 2.636041 3.731031 4.054922 3.628496 2.650235 22 C 3.090757 4.134909 4.651081 4.582196 3.876872 23 C 4.716883 5.569978 6.309612 6.614186 6.136394 24 C 4.829105 5.569868 6.000815 6.182099 5.776385 25 C 6.088395 6.655198 6.897758 7.103397 6.845450 26 C 7.166025 7.721483 8.078156 8.392656 8.152848 27 C 8.373750 8.826072 9.049840 9.365192 9.216898 28 C 8.648337 9.001551 8.999319 9.224999 9.162138 29 C 7.790563 8.116978 7.966721 8.078686 8.029980 30 C 6.476844 6.902183 6.847694 6.934199 6.788229 31 C 10.015303 10.297097 10.211721 10.441803 10.446740 32 H 5.568284 6.197861 6.876171 6.464771 5.640910 33 H 5.549749 6.156093 6.032435 4.913233 3.897854 34 H 1.082959 2.109854 3.401409 3.836298 3.432765 35 H 3.302853 2.192581 1.088421 2.161915 3.331256 36 H 3.478307 4.386490 4.371785 3.696805 2.727915 37 H 5.536304 6.331675 7.161103 7.572766 7.139972 38 H 7.219922 7.850221 8.390284 8.768063 8.464500 39 H 9.239100 9.693058 9.989085 10.361933 10.213798 40 H 8.285235 8.523250 8.191633 8.221523 8.249061 41 H 5.922537 6.322144 6.116353 6.067549 5.923364 42 H 4.312589 5.251541 5.267593 4.249702 2.949784 43 H 4.672744 5.868120 6.283058 5.519134 4.194016 21 22 23 24 25 21 C 0.000000 22 C 1.477693 0.000000 23 C 3.889423 2.424016 0.000000 24 C 3.613469 2.216790 1.368101 0.000000 25 C 4.865296 3.587522 2.539604 1.475110 0.000000 26 C 6.098239 4.721862 3.022192 2.507071 1.401218 27 C 7.283499 5.974081 4.405424 3.778340 2.421994 28 C 7.450416 6.306097 5.207269 4.267478 2.792485 29 C 6.489418 5.518395 4.953646 3.764734 2.421983 30 C 5.127821 4.132255 3.772535 2.485614 1.400631 31 C 8.831440 7.726894 6.621147 5.705558 4.230577 32 H 6.305105 7.330644 9.053416 9.468576 10.898812 33 H 5.005284 6.456628 8.790891 8.601012 9.775191 34 H 2.962998 3.063334 4.266212 4.680582 6.027587 35 H 4.864809 5.266423 6.678421 6.282116 6.993528 36 H 1.085479 2.131497 4.486550 3.911738 4.944938 37 H 4.931718 3.483027 1.080103 2.212284 2.944485 38 H 6.293112 4.840299 2.722374 2.734387 2.162252 39 H 8.228227 6.868769 5.067720 4.654338 3.406343 40 H 6.952090 6.156671 5.896798 4.634911 3.406490 41 H 4.471870 3.734189 4.039197 2.676225 2.146890 42 H 2.751236 4.143613 6.478319 6.199706 7.344551 43 H 3.083704 4.111875 6.089467 6.130445 7.405353 26 27 28 29 30 26 C 0.000000 27 C 1.385699 0.000000 28 C 2.407609 1.400081 0.000000 29 C 2.790139 2.427656 1.398964 0.000000 30 C 2.415813 2.790723 2.407960 1.386841 0.000000 31 C 3.721794 2.455585 1.438093 2.455785 3.723011 32 H 11.920971 13.241783 13.624648 12.751464 11.375406 33 H 11.053124 12.176179 12.161867 11.021285 9.772211 34 H 6.958896 8.237722 8.684741 7.970521 6.640387 35 H 8.122458 8.977805 8.846329 7.831938 6.839644 36 H 6.263397 7.328243 7.312183 6.227606 4.937136 37 H 2.911897 4.245684 5.281814 5.310476 4.312476 38 H 1.084565 2.133426 3.385928 3.874612 3.403709 39 H 2.149249 1.084069 2.156353 3.408254 3.874763 40 H 3.874339 3.408391 2.155176 1.084225 2.150424 41 H 3.394075 3.874090 3.394002 2.147825 1.083433 42 H 8.602848 9.718191 9.743732 8.660516 7.392950 43 H 8.494678 9.710543 9.964730 9.062555 7.748933 31 32 33 34 35 31 C 0.000000 32 H 15.038146 0.000000 33 H 13.452623 4.167913 0.000000 34 H 10.081636 5.538190 6.122549 0.000000 35 H 9.972805 7.911788 7.023654 4.185980 0.000000 36 H 8.631524 6.871709 4.862459 3.973903 5.110108 37 H 6.624046 9.746870 9.768564 4.957637 7.471563 38 H 4.586915 11.773349 11.262980 6.852200 8.498779 39 H 2.673560 14.055064 13.154264 9.022282 9.900312 40 H 2.673910 13.227477 11.206397 8.585740 7.991176 41 H 4.600745 10.747399 8.891432 6.237856 6.146719 42 H 11.052147 5.193807 2.567826 4.797400 6.236107 43 H 11.326275 4.806917 3.518422 4.758819 7.293721 36 37 38 39 40 36 H 0.000000 37 H 5.559822 0.000000 38 H 6.612041 2.250864 0.000000 39 H 8.327000 4.698228 2.460652 0.000000 40 H 6.550853 6.332430 4.958780 4.300976 0.000000 41 H 4.135532 4.785773 4.295694 4.958146 2.483380 42 H 2.487068 7.485639 8.829876 10.684487 8.929432 43 H 3.235955 6.968943 8.520910 10.577020 9.504883 41 42 43 41 H 0.000000 42 H 6.578916 0.000000 43 H 7.126395 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270774 0.0637400 0.0618233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7641812409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.001010 -0.000438 0.000287 Rot= 1.000000 0.000008 0.000006 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1192 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3296 2694. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117477 A.U. after 7 cycles NFock= 7 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 0.000009009 0.000018630 -0.000012019 2 9 -0.000024937 -0.000010504 -0.000002314 3 9 -0.000005608 0.000004348 0.000002847 4 8 -0.000009912 0.000059547 0.000035725 5 1 0.000013875 -0.000021682 -0.000048317 6 7 -0.000033840 -0.000032733 0.000020476 7 7 0.000005807 0.000021229 0.000006692 8 7 0.000021248 -0.000019540 0.000023934 9 7 -0.000007631 -0.000012618 0.000012851 10 7 0.000004521 -0.000016606 -0.000021782 11 6 0.000008271 0.000006389 -0.000047597 12 6 -0.000002038 0.000015961 0.000026886 13 6 -0.000035773 0.000018026 -0.000002528 14 6 0.000046226 -0.000063298 -0.000012957 15 6 -0.000046703 0.000054853 0.000022398 16 6 0.000003756 -0.000031799 -0.000004894 17 6 0.000048395 0.000054573 0.000011565 18 6 -0.000011307 -0.000047475 -0.000009751 19 6 -0.000008048 0.000022005 0.000015176 20 6 0.000016668 -0.000014543 -0.000012910 21 6 -0.000017045 -0.000002356 -0.000000634 22 6 0.000000516 -0.000033346 0.000004036 23 6 0.000002314 0.000011657 0.000011819 24 6 0.000010560 0.000014718 -0.000016980 25 6 0.000001534 0.000006736 0.000006138 26 6 0.000002934 0.000016942 0.000002455 27 6 0.000011161 0.000007153 -0.000019282 28 6 0.000000306 -0.000008045 -0.000005617 29 6 -0.000009744 -0.000022457 0.000011308 30 6 -0.000000420 -0.000022240 -0.000009619 31 6 -0.000005340 0.000021625 0.000040698 32 1 0.000000088 0.000001085 -0.000011553 33 1 0.000003531 0.000007773 -0.000008057 34 1 -0.000006691 0.000001468 0.000000445 35 1 0.000001627 0.000011944 -0.000004085 36 1 0.000000274 0.000010977 0.000000322 37 1 -0.000000700 -0.000009525 -0.000005441 38 1 -0.000000779 -0.000010446 -0.000005141 39 1 -0.000001746 -0.000002954 0.000005776 40 1 0.000000206 0.000001759 0.000003910 41 1 0.000002642 -0.000000066 -0.000004630 42 1 0.000004274 0.000003093 -0.000000384 43 1 0.000008521 -0.000010262 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063298 RMS 0.000019761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053062 RMS 0.000009373 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= -2.41D-07 DEPred=-1.77D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.98D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00498 0.01052 0.01101 0.01131 Eigenvalues --- 0.01444 0.01506 0.01587 0.01709 0.01787 Eigenvalues --- 0.01804 0.01829 0.01900 0.01944 0.02039 Eigenvalues --- 0.02091 0.02109 0.02145 0.02150 0.02153 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02214 Eigenvalues --- 0.02327 0.02373 0.02394 0.02483 0.02517 Eigenvalues --- 0.02528 0.02556 0.02636 0.02928 0.03480 Eigenvalues --- 0.03615 0.04702 0.05732 0.05879 0.06872 Eigenvalues --- 0.08198 0.09014 0.09194 0.11350 0.12745 Eigenvalues --- 0.13227 0.15492 0.15803 0.15980 0.15996 Eigenvalues --- 0.16000 0.16001 0.16007 0.16041 0.16143 Eigenvalues --- 0.16258 0.17686 0.18034 0.20439 0.21076 Eigenvalues --- 0.22004 0.22355 0.22952 0.23120 0.23359 Eigenvalues --- 0.23797 0.24030 0.24253 0.24595 0.24692 Eigenvalues --- 0.24998 0.25090 0.25770 0.25964 0.26495 Eigenvalues --- 0.29126 0.30137 0.30337 0.31499 0.33115 Eigenvalues --- 0.33380 0.33956 0.34382 0.34521 0.34949 Eigenvalues --- 0.35050 0.35159 0.35242 0.35291 0.35399 Eigenvalues --- 0.35438 0.35556 0.35579 0.35657 0.35753 Eigenvalues --- 0.35932 0.35968 0.37556 0.39895 0.41901 Eigenvalues --- 0.42495 0.43437 0.45632 0.45953 0.46447 Eigenvalues --- 0.47229 0.47816 0.48148 0.48540 0.49787 Eigenvalues --- 0.50629 0.51609 0.51987 0.53309 0.54963 Eigenvalues --- 0.55085 0.55634 0.57904 0.58688 0.60869 Eigenvalues --- 0.64192 0.68657 1.30347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.47571830D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64332 -0.37014 -0.33418 -0.06612 0.10566 RFO-DIIS coefs: 0.02146 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065389 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29561 -0.00002 -0.00004 -0.00002 -0.00006 3.29555 R2 3.23958 0.00001 -0.00001 0.00002 0.00001 3.23959 R3 2.53463 0.00003 0.00016 -0.00007 0.00009 2.53472 R4 2.55031 -0.00001 -0.00011 0.00007 -0.00004 2.55028 R5 1.84789 0.00005 -0.00010 0.00012 0.00002 1.84791 R6 2.60710 -0.00003 -0.00007 0.00000 -0.00007 2.60703 R7 2.56069 -0.00003 0.00004 -0.00007 -0.00003 2.56067 R8 2.49764 0.00002 0.00009 -0.00004 0.00006 2.49770 R9 2.55197 0.00001 -0.00012 0.00009 -0.00003 2.55194 R10 2.49617 0.00002 0.00001 0.00002 0.00003 2.49620 R11 2.53481 -0.00001 -0.00009 0.00006 -0.00004 2.53477 R12 2.74905 -0.00001 0.00001 -0.00001 -0.00000 2.74905 R13 2.45727 -0.00000 0.00002 -0.00002 0.00000 2.45727 R14 2.60359 -0.00003 -0.00006 -0.00000 -0.00006 2.60353 R15 2.18816 -0.00003 -0.00001 -0.00001 -0.00001 2.18815 R16 2.04147 0.00001 0.00000 0.00001 0.00001 2.04148 R17 2.04157 0.00000 0.00001 -0.00001 0.00000 2.04157 R18 2.86570 -0.00002 -0.00013 0.00005 -0.00008 2.86562 R19 2.05446 0.00000 -0.00002 0.00001 -0.00001 2.05445 R20 2.06625 0.00001 0.00005 -0.00002 0.00003 2.06628 R21 2.94398 0.00003 0.00037 0.00002 0.00039 2.94437 R22 2.77954 0.00001 -0.00000 -0.00002 -0.00002 2.77952 R23 2.80245 -0.00000 -0.00007 -0.00002 -0.00009 2.80236 R24 2.78383 0.00000 0.00003 -0.00005 -0.00002 2.78381 R25 2.97862 0.00000 -0.00016 0.00006 -0.00010 2.97852 R26 2.54421 0.00000 -0.00003 0.00004 0.00001 2.54422 R27 2.04650 0.00000 0.00001 -0.00001 -0.00000 2.04649 R28 2.74857 -0.00003 -0.00011 -0.00004 -0.00015 2.74842 R29 2.54069 -0.00000 0.00006 0.00001 0.00007 2.54076 R30 2.05682 0.00000 -0.00002 0.00002 0.00000 2.05682 R31 2.51571 0.00001 0.00006 -0.00000 0.00006 2.51577 R32 2.79244 -0.00001 0.00000 -0.00001 -0.00000 2.79243 R33 2.05126 0.00001 0.00003 -0.00001 0.00002 2.05128 R34 2.58534 0.00000 -0.00001 0.00002 0.00000 2.58534 R35 2.04110 0.00000 0.00000 -0.00000 0.00000 2.04110 R36 2.78755 0.00000 0.00001 0.00000 0.00001 2.78756 R37 2.64792 -0.00001 -0.00003 0.00002 -0.00001 2.64791 R38 2.64681 -0.00002 -0.00012 0.00007 -0.00006 2.64675 R39 2.61859 -0.00000 0.00008 -0.00006 0.00002 2.61861 R40 2.04953 0.00001 0.00001 0.00000 0.00001 2.04954 R41 2.64577 -0.00001 -0.00007 0.00004 -0.00003 2.64574 R42 2.04859 0.00001 -0.00001 0.00002 0.00000 2.04860 R43 2.64366 -0.00001 -0.00004 0.00001 -0.00003 2.64363 R44 2.71760 0.00002 0.00010 -0.00005 0.00006 2.71766 R45 2.62075 0.00001 0.00010 -0.00005 0.00005 2.62080 R46 2.04889 0.00000 -0.00002 0.00002 -0.00000 2.04889 R47 2.04739 0.00001 0.00003 -0.00002 0.00001 2.04741 A1 1.55333 -0.00001 -0.00005 0.00000 -0.00005 1.55329 A2 1.87020 0.00001 0.00012 -0.00001 0.00011 1.87031 A3 1.79452 0.00003 -0.00020 0.00018 -0.00002 1.79451 A4 1.79460 0.00002 -0.00012 0.00015 0.00002 1.79463 A5 1.91178 -0.00001 0.00010 -0.00011 -0.00001 1.91177 A6 2.09722 0.00001 0.00004 -0.00000 0.00004 2.09726 A7 2.27417 0.00000 -0.00014 0.00011 -0.00003 2.27414 A8 1.94960 0.00000 -0.00000 -0.00002 -0.00002 1.94959 A9 1.99917 -0.00003 0.00017 -0.00018 -0.00001 1.99916 A10 2.15918 0.00001 -0.00015 0.00010 -0.00004 2.15914 A11 2.12484 0.00002 -0.00002 0.00007 0.00006 2.12489 A12 1.92468 -0.00001 0.00005 -0.00004 0.00002 1.92470 A13 2.21669 -0.00000 -0.00006 -0.00000 -0.00006 2.21663 A14 2.14179 0.00002 0.00001 0.00004 0.00004 2.14184 A15 1.92512 -0.00001 0.00006 -0.00008 -0.00002 1.92510 A16 1.88757 0.00001 -0.00004 0.00006 0.00002 1.88759 A17 1.90380 -0.00000 -0.00008 0.00003 -0.00005 1.90375 A18 1.96189 0.00000 0.00002 0.00004 0.00006 1.96195 A19 1.87381 0.00001 0.00006 -0.00006 -0.00001 1.87380 A20 1.91111 -0.00000 -0.00002 0.00001 -0.00001 1.91110 A21 1.97916 -0.00000 -0.00001 -0.00002 -0.00003 1.97913 A22 2.00795 -0.00000 -0.00005 -0.00002 -0.00007 2.00788 A23 2.00126 0.00001 -0.00004 0.00004 0.00000 2.00126 A24 2.11797 0.00000 0.00008 -0.00001 0.00007 2.11805 A25 2.10693 0.00000 0.00011 0.00001 0.00012 2.10705 A26 2.03426 -0.00001 -0.00018 -0.00004 -0.00022 2.03404 A27 2.14725 0.00000 -0.00020 0.00002 -0.00018 2.14707 A28 1.94564 0.00000 0.00006 0.00003 0.00009 1.94573 A29 2.07657 0.00000 0.00023 -0.00003 0.00021 2.07677 A30 2.10616 -0.00000 0.00007 0.00001 0.00008 2.10624 A31 2.10062 -0.00002 0.00001 -0.00003 -0.00002 2.10060 A32 2.08489 0.00001 0.00004 0.00003 0.00007 2.08496 A33 2.09758 0.00000 -0.00005 0.00000 -0.00004 2.09753 A34 2.11059 -0.00001 -0.00019 0.00006 -0.00013 2.11046 A35 2.07449 -0.00000 0.00009 -0.00006 0.00003 2.07451 A36 2.08069 0.00002 0.00008 -0.00000 0.00007 2.08076 A37 2.01261 0.00000 0.00005 0.00006 0.00011 2.01272 A38 2.06695 0.00001 0.00009 -0.00005 0.00005 2.06700 A39 2.18288 -0.00001 -0.00017 0.00002 -0.00015 2.18272 A40 2.16095 -0.00001 -0.00008 -0.00006 -0.00015 2.16081 A41 2.06214 0.00001 -0.00004 -0.00002 -0.00006 2.06209 A42 2.13221 -0.00001 -0.00005 -0.00000 -0.00006 2.13215 A43 2.07924 0.00000 0.00013 0.00003 0.00015 2.07940 A44 2.18358 -0.00001 0.00007 -0.00006 0.00001 2.18359 A45 2.03301 0.00000 -0.00013 0.00005 -0.00008 2.03294 A46 2.13098 -0.00000 0.00003 0.00002 0.00005 2.13103 A47 1.93648 -0.00000 -0.00017 0.00003 -0.00014 1.93634 A48 1.94795 0.00000 0.00003 -0.00001 0.00002 1.94797 A49 1.99296 0.00001 0.00003 0.00002 0.00005 1.99301 A50 2.19255 0.00000 0.00003 -0.00003 0.00000 2.19255 A51 2.09761 -0.00001 -0.00006 0.00001 -0.00005 2.09756 A52 1.93222 -0.00000 0.00006 -0.00002 0.00003 1.93226 A53 2.10122 -0.00001 -0.00015 0.00005 -0.00010 2.10112 A54 2.24973 0.00001 0.00009 -0.00002 0.00007 2.24980 A55 1.99658 -0.00000 -0.00004 0.00002 -0.00002 1.99656 A56 2.07839 -0.00000 -0.00001 -0.00001 -0.00002 2.07837 A57 2.20819 0.00001 0.00005 -0.00001 0.00004 2.20822 A58 2.11663 0.00001 0.00003 -0.00001 0.00002 2.11665 A59 2.08728 -0.00000 -0.00001 0.00000 -0.00000 2.08727 A60 2.07927 -0.00000 -0.00003 0.00001 -0.00002 2.07926 A61 2.10657 0.00000 0.00001 -0.00000 0.00001 2.10658 A62 2.10046 -0.00000 0.00002 -0.00002 -0.00000 2.10046 A63 2.07612 0.00000 -0.00003 0.00002 -0.00001 2.07611 A64 2.08730 0.00001 0.00000 0.00001 0.00001 2.08731 A65 2.10276 0.00000 -0.00002 0.00002 -0.00000 2.10276 A66 2.09312 -0.00001 0.00002 -0.00003 -0.00001 2.09311 A67 2.09957 -0.00001 -0.00000 -0.00002 -0.00002 2.09955 A68 2.09099 0.00001 0.00002 0.00000 0.00002 2.09101 A69 2.09262 0.00000 -0.00002 0.00002 -0.00000 2.09262 A70 2.08777 0.00001 -0.00002 0.00003 0.00001 2.08778 A71 2.09263 -0.00001 0.00004 -0.00003 0.00000 2.09263 A72 2.10279 -0.00000 -0.00001 -0.00000 -0.00001 2.10278 A73 2.10586 -0.00000 0.00004 -0.00003 0.00001 2.10587 A74 2.07775 -0.00000 0.00002 -0.00001 0.00001 2.07776 A75 2.09957 0.00000 -0.00006 0.00004 -0.00002 2.09955 A76 3.14155 -0.00001 0.00018 -0.00014 0.00004 3.14159 A77 3.14163 -0.00000 -0.00004 -0.00000 -0.00004 3.14159 D1 0.00927 -0.00000 -0.00009 0.00006 -0.00002 0.00925 D2 3.13837 0.00000 0.00002 0.00004 0.00007 3.13844 D3 -0.01050 0.00000 0.00007 -0.00004 0.00004 -0.01046 D4 3.12664 0.00000 0.00007 -0.00004 0.00003 3.12667 D5 -0.89461 0.00001 0.00028 0.00004 0.00032 -0.89428 D6 1.65161 0.00001 0.00035 -0.00004 0.00031 1.65192 D7 2.87169 0.00000 0.00015 -0.00001 0.00015 2.87183 D8 -0.00703 0.00000 0.00005 0.00000 0.00005 -0.00698 D9 3.13430 0.00000 -0.00002 0.00003 0.00002 3.13431 D10 0.00587 -0.00000 0.00002 -0.00004 -0.00002 0.00585 D11 -3.12955 0.00000 0.00002 -0.00000 0.00002 -3.12953 D12 -0.00118 0.00000 0.00011 -0.00006 0.00005 -0.00113 D13 3.13477 -0.00000 -0.00029 -0.00003 -0.00032 3.13445 D14 0.00519 -0.00000 -0.00010 0.00003 -0.00006 0.00512 D15 -3.13615 -0.00000 -0.00003 0.00001 -0.00003 -3.13617 D16 -0.00315 0.00000 -0.00008 0.00007 -0.00002 -0.00317 D17 3.13258 -0.00000 -0.00008 0.00003 -0.00005 3.13253 D18 -3.13835 0.00001 0.00036 0.00004 0.00040 -3.13795 D19 -0.00262 0.00000 0.00036 0.00000 0.00037 -0.00225 D20 -0.83432 -0.00000 -0.00033 -0.00001 -0.00034 -0.83466 D21 -2.98628 0.00000 -0.00036 -0.00005 -0.00041 -2.98669 D22 1.21967 0.00000 -0.00027 -0.00011 -0.00039 1.21929 D23 2.30031 -0.00001 -0.00082 0.00002 -0.00080 2.29951 D24 0.14835 -0.00001 -0.00085 -0.00002 -0.00087 0.14747 D25 -1.92889 -0.00001 -0.00076 -0.00008 -0.00085 -1.92973 D26 -0.00525 -0.00000 0.00007 -0.00007 0.00000 -0.00525 D27 -3.13511 -0.00000 -0.00003 -0.00005 -0.00008 -3.13519 D28 -0.00319 0.00000 -0.00002 0.00005 0.00003 -0.00317 D29 -3.13754 0.00000 -0.00002 0.00003 0.00001 -3.13753 D30 1.20296 -0.00001 0.00024 -0.00021 0.00004 1.20300 D31 -1.30144 -0.00001 0.00023 -0.00012 0.00011 -1.30133 D32 -2.60514 0.00000 0.00032 -0.00014 0.00018 -2.60497 D33 -2.97216 -0.00001 0.00025 -0.00016 0.00009 -2.97207 D34 0.80663 -0.00001 0.00023 -0.00006 0.00016 0.80679 D35 -0.49707 0.00000 0.00032 -0.00009 0.00023 -0.49684 D36 -0.86944 -0.00000 0.00027 -0.00016 0.00011 -0.86933 D37 2.90935 -0.00000 0.00025 -0.00007 0.00018 2.90953 D38 1.60564 0.00001 0.00035 -0.00010 0.00025 1.60589 D39 -0.04112 -0.00000 -0.00045 0.00009 -0.00037 -0.04149 D40 -2.56137 0.00000 0.00009 0.00007 0.00016 -2.56122 D41 2.45359 -0.00000 -0.00042 -0.00001 -0.00043 2.45317 D42 -0.06666 -0.00000 0.00013 -0.00003 0.00010 -0.06656 D43 0.07327 0.00001 0.00021 0.00008 0.00029 0.07355 D44 2.66625 0.00001 0.00016 0.00002 0.00019 2.66643 D45 -2.39401 0.00001 0.00012 0.00004 0.00016 -2.39385 D46 0.19897 0.00000 0.00007 -0.00001 0.00006 0.19903 D47 -2.87966 0.00000 0.00098 0.00005 0.00103 -2.87862 D48 0.27675 0.00000 0.00075 0.00018 0.00093 0.27768 D49 -0.29016 -0.00000 0.00042 0.00007 0.00049 -0.28967 D50 2.86625 -0.00000 0.00019 0.00019 0.00038 2.86664 D51 2.28641 0.00000 0.00103 0.00010 0.00113 2.28754 D52 -0.84036 0.00001 0.00080 0.00022 0.00102 -0.83934 D53 0.07954 -0.00000 -0.00135 -0.00004 -0.00139 0.07815 D54 3.07604 -0.00000 -0.00111 0.00002 -0.00109 3.07495 D55 -2.46818 0.00000 -0.00075 -0.00004 -0.00079 -2.46898 D56 0.52832 0.00000 -0.00052 0.00002 -0.00050 0.52782 D57 1.24931 -0.00001 -0.00143 -0.00006 -0.00149 1.24782 D58 -2.03737 -0.00001 -0.00120 0.00001 -0.00119 -2.03856 D59 -0.20067 -0.00001 -0.00053 0.00003 -0.00049 -0.20116 D60 -2.55481 -0.00000 -0.00041 -0.00000 -0.00041 -2.55522 D61 2.32305 0.00000 0.00014 0.00007 0.00021 2.32326 D62 -0.03110 0.00001 0.00026 0.00004 0.00030 -0.03080 D63 3.13539 0.00000 -0.00004 0.00002 -0.00002 3.13537 D64 -0.20795 0.00000 -0.00015 -0.00004 -0.00019 -0.20814 D65 -0.02113 0.00000 0.00019 -0.00011 0.00009 -0.02104 D66 2.91872 0.00000 0.00008 -0.00017 -0.00009 2.91863 D67 -2.82886 -0.00000 -0.00019 -0.00010 -0.00029 -2.82915 D68 0.51902 -0.00000 -0.00002 -0.00023 -0.00026 0.51876 D69 0.51028 -0.00000 -0.00005 -0.00005 -0.00010 0.51018 D70 -2.42503 -0.00000 0.00012 -0.00018 -0.00007 -2.42509 D71 -0.27484 0.00001 -0.00004 0.00013 0.00009 -0.27475 D72 2.64485 0.00001 -0.00019 0.00027 0.00008 2.64493 D73 2.73628 -0.00000 0.00061 -0.00006 0.00055 2.73682 D74 -0.25415 -0.00000 0.00036 -0.00012 0.00024 -0.25391 D75 -0.12559 -0.00001 0.00004 -0.00011 -0.00007 -0.12566 D76 3.00283 -0.00001 0.00015 -0.00013 0.00002 3.00286 D77 1.19236 0.00000 0.00033 -0.00013 0.00020 1.19256 D78 -1.96241 0.00000 0.00045 -0.00015 0.00030 -1.96211 D79 -2.74119 -0.00000 0.00013 -0.00008 0.00005 -2.74114 D80 0.38723 -0.00000 0.00025 -0.00010 0.00015 0.38737 D81 0.01011 -0.00000 -0.00005 0.00000 -0.00004 0.01007 D82 -3.13936 -0.00000 -0.00005 0.00002 -0.00003 -3.13939 D83 -3.12654 -0.00000 -0.00004 0.00000 -0.00004 -3.12658 D84 0.00717 0.00000 -0.00004 0.00002 -0.00002 0.00714 D85 -3.01578 -0.00000 -0.00020 -0.00005 -0.00025 -3.01602 D86 0.12669 -0.00000 -0.00019 -0.00007 -0.00026 0.12642 D87 0.13403 -0.00000 -0.00020 -0.00007 -0.00027 0.13376 D88 -3.00669 -0.00000 -0.00019 -0.00009 -0.00028 -3.00697 D89 -3.13347 -0.00000 -0.00001 -0.00002 -0.00003 -3.13351 D90 0.01718 -0.00000 -0.00000 -0.00003 -0.00004 0.01715 D91 0.00725 -0.00000 -0.00002 -0.00000 -0.00002 0.00723 D92 -3.12528 -0.00000 -0.00001 -0.00001 -0.00002 -3.12530 D93 3.13501 0.00000 0.00001 0.00002 0.00003 3.13504 D94 -0.00519 0.00000 0.00002 0.00001 0.00002 -0.00516 D95 -0.00573 0.00000 0.00001 -0.00000 0.00001 -0.00572 D96 3.13726 0.00000 0.00002 -0.00001 0.00001 3.13727 D97 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00374 D98 -3.14090 0.00000 0.00000 0.00000 0.00001 -3.14090 D99 3.12891 0.00000 -0.00001 0.00002 0.00001 3.12892 D100 -0.00825 0.00000 -0.00000 0.00001 0.00001 -0.00824 D101 -0.00136 0.00000 0.00001 -0.00000 0.00001 -0.00135 D102 -3.14046 0.00000 -0.00000 0.00001 0.00000 -3.14046 D103 3.13583 0.00000 0.00001 -0.00000 0.00001 3.13584 D104 -0.00328 0.00000 -0.00001 0.00001 0.00000 -0.00328 D105 0.00285 -0.00000 -0.00001 -0.00000 -0.00001 0.00284 D106 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D107 -3.14123 -0.00000 0.00000 -0.00001 -0.00001 -3.14123 D108 -0.00096 -0.00000 0.00002 -0.00001 0.00000 -0.00096 D109 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D110 3.14091 0.00000 -0.00001 0.00001 0.00001 3.14092 D111 -3.13952 -0.00000 -0.00001 0.00001 -0.00001 -3.13952 D112 0.00066 0.00000 -0.00002 0.00002 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004943 0.000006 NO RMS Displacement 0.000654 0.000004 NO Predicted change in Energy=-7.123230D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.613315 5.314736 7.281667 2 9 0 -1.115904 7.947028 3.833716 3 9 0 3.889144 9.617838 3.863876 4 8 0 3.105018 5.628681 4.900921 5 1 0 3.255859 5.388211 3.965154 6 7 0 5.277937 7.434396 0.956122 7 7 0 4.367671 6.035390 2.466822 8 7 0 4.957772 7.079036 3.088302 9 7 0 2.047470 7.544512 8.477612 10 7 0 -0.369444 9.398521 15.459437 11 6 0 4.582770 6.294936 1.189624 12 6 0 5.491868 7.902089 2.173684 13 6 0 4.934313 7.173814 4.539755 14 6 0 3.530818 6.931204 5.060211 15 6 0 2.416405 8.011138 4.920634 16 6 0 1.057924 7.521684 4.582854 17 6 0 0.114323 8.378512 4.149144 18 6 0 0.349047 9.809442 4.261486 19 6 0 1.638229 10.186901 4.204436 20 6 0 2.662421 9.350525 4.358826 21 6 0 3.063218 7.583409 6.292849 22 6 0 2.279943 6.924391 7.358563 23 6 0 0.981103 5.533680 8.860038 24 6 0 1.311467 6.768962 9.346499 25 6 0 0.950054 7.317821 10.667142 26 6 0 0.334199 6.521715 11.641991 27 6 0 -0.008845 7.052194 12.875321 28 6 0 0.267411 8.396834 13.150655 29 6 0 0.887370 9.201260 12.188568 30 6 0 1.224714 8.660310 10.956915 31 6 0 -0.085385 8.951735 14.429645 32 1 0 4.225305 5.639952 0.408427 33 1 0 6.010320 8.812046 2.438911 34 1 0 0.825931 6.470466 4.700841 35 1 0 -0.475799 10.446852 4.574540 36 1 0 3.690876 8.375247 6.689497 37 1 0 0.405693 4.750615 9.331567 38 1 0 0.126200 5.475833 11.444102 39 1 0 -0.484613 6.432865 13.627176 40 1 0 1.099594 10.241382 12.409136 41 1 0 1.704610 9.273538 10.203593 42 1 0 5.317675 8.151341 4.821558 43 1 0 5.577005 6.394959 4.959184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125033 0.000000 3 F 5.947889 5.276649 0.000000 4 O 2.826958 4.932529 4.195675 0.000000 5 H 3.701703 5.067261 4.277973 0.977874 0.000000 6 N 7.611500 7.030259 3.892454 4.852177 4.162925 7 N 5.593616 5.965933 3.874878 2.772100 1.974833 8 N 5.646455 6.180501 2.861642 2.970154 2.554265 9 N 2.567231 5.633358 5.383029 4.193034 5.145106 10 N 9.353318 11.739737 12.354785 11.737370 12.702124 11 C 6.847733 6.495808 4.321391 4.049861 3.207244 12 C 6.915855 6.813250 2.892969 4.278231 3.811651 13 C 4.690766 6.140153 2.742707 2.421611 2.517092 14 C 3.350321 4.912048 2.962704 1.379582 1.911957 15 C 3.672876 3.696310 2.422226 2.480056 2.915025 16 C 3.530250 2.338301 3.595359 2.806282 3.124769 17 C 4.631027 1.341317 3.983288 4.131706 4.341083 18 C 5.560778 2.407833 3.567505 5.048070 5.299496 19 C 5.762635 3.569274 2.346579 4.838794 5.069655 20 C 5.092270 4.064639 1.349549 3.787067 4.025801 21 C 2.868250 4.862573 3.274288 2.400037 3.205335 22 C 1.743931 5.000211 4.696490 2.898209 3.850647 23 C 1.714318 5.956979 7.078042 4.493846 5.399589 24 C 2.543505 6.137650 6.694749 4.927497 5.886086 25 C 3.989199 7.166575 7.759688 6.383289 7.345528 26 C 4.701635 8.068673 9.095202 7.342819 8.291849 27 C 6.077758 9.152974 10.148054 8.678341 9.634221 28 C 6.764304 9.429806 10.042513 9.152748 10.117117 29 C 6.301567 8.682728 8.859158 8.413744 9.368758 30 C 4.985111 7.531748 7.637228 7.028612 7.982287 31 C 8.197983 10.693227 11.308229 10.583853 11.548514 32 H 7.360005 6.751571 5.279840 4.630083 3.695065 33 H 7.417353 7.312785 2.679406 4.963476 4.651787 34 H 2.935362 2.588989 4.470988 2.437801 2.759903 35 H 6.166973 2.684712 4.499449 6.011950 6.315574 36 H 3.746151 5.607495 3.093134 3.329544 4.066161 37 H 2.445133 6.539012 8.106783 5.261937 6.109694 38 H 4.423046 8.097383 9.422090 7.190963 8.107842 39 H 6.776209 9.929908 11.162250 9.469936 10.413314 40 H 7.129284 9.149334 9.010652 9.037257 9.975147 41 H 4.921190 7.091563 6.714368 6.585170 7.511342 42 H 5.274537 6.512182 2.260192 3.356481 3.552379 43 H 4.719284 6.962085 3.799411 2.588686 2.718336 6 7 8 9 10 6 N 0.000000 7 N 2.251226 0.000000 8 N 2.185172 1.350427 0.000000 9 N 8.186627 6.617430 6.142572 0.000000 10 N 15.687474 14.232320 13.667634 7.617395 0.000000 11 C 1.355046 1.320934 2.088161 7.816902 15.420254 12 C 1.321726 2.198707 1.341342 7.192444 14.598134 13 C 3.609488 2.431901 1.454733 4.896734 12.341743 14 C 4.488783 2.868531 2.438540 3.775592 11.377328 15 C 4.923246 3.705700 3.268761 3.606376 10.988729 16 C 5.565008 4.200130 4.199815 4.018564 11.129238 17 C 6.144074 5.139202 5.125722 4.813341 11.366494 18 C 6.392201 5.797726 5.483778 5.078412 11.228499 19 C 5.601365 5.263477 4.682301 5.040807 11.459815 20 C 4.700093 4.180631 3.470235 4.539190 11.507305 21 C 5.779952 4.328561 3.756708 2.409657 9.955106 22 C 7.087970 5.392407 5.042798 1.300333 8.874950 23 C 9.194966 7.252156 7.177392 2.307993 7.766147 24 C 9.304521 7.563627 7.249601 1.377730 6.863531 25 C 10.632407 8.976078 8.576575 2.459624 5.388550 26 C 11.809375 10.034398 9.739284 3.740950 4.831564 27 C 13.044672 11.336871 10.975143 4.879616 3.508979 28 C 13.218861 11.684726 11.179760 5.072710 2.596042 29 C 12.188795 10.800350 10.192490 4.226327 3.509569 30 C 10.860357 9.426031 8.851623 2.840577 4.833115 31 C 14.580924 13.093658 12.552549 6.477348 1.157920 32 H 2.151287 2.100864 3.128770 8.572168 16.179353 33 H 2.152433 3.226282 2.129058 7.333263 14.511356 34 H 5.896816 4.209995 4.476913 4.112144 11.213822 35 H 7.434603 6.882055 6.563138 5.479456 10.935781 36 H 6.022919 4.874830 4.031600 2.566760 9.718288 37 H 10.054328 8.029485 8.069779 3.351198 7.730114 38 H 11.847958 9.944583 9.784363 4.095214 5.635251 39 H 13.955847 12.176048 11.878761 5.845101 3.487916 40 H 12.510365 11.279197 10.571845 4.860911 3.488958 41 H 10.082997 8.799723 8.125655 2.467002 5.651656 42 H 3.931563 3.305228 2.069672 4.942592 12.126964 43 H 4.146610 2.793500 2.086052 5.114531 12.435311 11 12 13 14 15 11 C 0.000000 12 C 2.092312 0.000000 13 C 3.481291 2.537625 0.000000 14 C 4.061143 3.622206 1.516421 0.000000 15 C 4.643159 4.125057 2.680680 1.558093 0.000000 16 C 5.044152 5.060501 3.892206 2.586840 1.482947 17 C 5.750397 5.748688 4.983591 3.820626 2.455554 18 C 6.301786 5.869031 5.296096 4.364158 2.818216 19 C 5.736445 4.918826 4.478315 3.861839 2.419181 20 C 4.802937 3.857277 3.151555 2.664426 1.473128 21 C 5.478331 4.792434 2.596557 1.470856 1.576164 22 C 6.614759 6.177000 3.879894 2.616707 2.672666 23 C 8.508041 8.406170 6.081345 4.784643 4.869990 24 C 8.801178 8.379081 6.032720 4.829503 4.727808 25 C 10.201288 9.649263 7.310263 6.184456 5.971033 26 C 11.285113 10.869951 8.486934 7.328430 7.192400 27 C 12.578231 12.062554 9.691815 8.580198 8.371288 28 C 12.888233 12.166907 9.870327 8.846082 8.514704 29 C 11.961583 11.098971 8.887780 7.934384 7.521782 30 C 10.595825 9.794318 7.559811 6.563463 6.186941 31 C 14.288051 13.506150 11.232466 10.244303 9.877498 32 H 1.080303 3.136491 4.463552 4.877370 5.408757 33 H 3.151898 1.080352 2.873176 4.068994 4.440341 34 H 5.145221 5.496093 4.171265 2.767280 2.225216 35 H 7.367848 6.917585 6.323236 5.352442 3.797016 36 H 5.947417 4.884672 2.758799 2.182991 2.210369 37 H 9.280309 9.329322 7.024369 5.724146 5.842115 38 H 11.210989 10.982612 8.583188 7.379946 7.363997 39 H 13.430938 13.002285 10.606366 9.474435 9.311860 40 H 12.392917 11.381074 9.275893 8.418718 7.923739 41 H 9.920056 8.983521 6.849737 5.939355 5.478135 42 H 4.144547 2.665278 1.087170 2.176820 2.906345 43 H 3.899755 3.168233 1.093430 2.117699 3.550058 16 17 18 19 20 16 C 0.000000 17 C 1.346344 0.000000 18 C 2.416531 1.454400 0.000000 19 C 2.753786 2.365505 1.344514 0.000000 20 C 2.443207 2.735248 2.360461 1.331289 0.000000 21 C 2.636114 3.731440 4.055660 3.629081 2.650241 22 C 3.091059 4.135789 4.652286 4.583043 3.876962 23 C 4.717241 5.571077 6.310968 6.615052 6.136452 24 C 4.829408 5.571024 6.002343 6.183032 5.776367 25 C 6.088658 6.656412 6.899407 7.104349 6.845359 26 C 7.166249 7.722617 8.079680 8.393528 8.152746 27 C 8.373973 8.827257 9.051445 9.366082 9.216760 28 C 8.648584 9.002832 9.001080 9.225959 9.161978 29 C 7.790825 8.118304 7.968582 8.079706 8.029816 30 C 6.477109 6.903487 6.849530 6.935233 6.788090 31 C 10.015562 10.298406 10.213512 10.442767 10.446571 32 H 5.567680 6.196196 6.874306 6.463543 5.640622 33 H 5.548672 6.154319 6.030472 4.911465 3.896725 34 H 1.082958 2.109833 3.401354 3.836421 3.432842 35 H 3.302875 2.192541 1.088424 2.161867 3.331200 36 H 3.478355 4.386929 4.372639 3.697429 2.727804 37 H 5.536650 6.332775 7.162448 7.573626 7.140037 38 H 7.220134 7.851249 8.391651 8.768875 8.464443 39 H 9.239302 9.694192 9.990616 10.362783 10.213661 40 H 8.285480 8.524583 8.193539 8.222542 8.248850 41 H 5.922829 6.323484 6.118282 6.068651 5.923228 42 H 4.312648 5.251535 5.267850 4.250019 2.950006 43 H 4.672604 5.867840 6.283074 5.519278 4.194115 21 22 23 24 25 21 C 0.000000 22 C 1.477691 0.000000 23 C 3.889351 2.423941 0.000000 24 C 3.613410 2.216753 1.368103 0.000000 25 C 4.865227 3.587491 2.539635 1.475115 0.000000 26 C 6.098201 4.721846 3.022245 2.507084 1.401211 27 C 7.283454 5.974070 4.405494 3.778364 2.422003 28 C 7.450348 6.306084 5.207341 4.267508 2.792509 29 C 6.489319 5.518364 4.953690 3.764743 2.421984 30 C 5.127701 4.132198 3.772540 2.485591 1.400601 31 C 8.831390 7.726907 6.621255 5.705617 4.230630 32 H 6.305069 7.330662 9.053500 9.468592 10.898796 33 H 5.004778 6.456155 8.790426 8.600476 9.774600 34 H 2.962868 3.063280 4.266212 4.680489 6.027451 35 H 4.865854 5.268077 6.680368 6.284329 6.995977 36 H 1.085491 2.131517 4.486493 3.911699 4.944888 37 H 4.931629 3.482938 1.080105 2.212323 2.944594 38 H 6.293120 4.840306 2.722424 2.734407 2.162250 39 H 8.228196 6.868761 5.067787 4.654360 3.406349 40 H 6.951949 6.156617 5.896829 4.634904 3.406481 41 H 4.471719 3.734126 4.039201 2.676205 2.146873 42 H 2.751331 4.143624 6.478219 6.199658 7.344503 43 H 3.083862 4.111926 6.089399 6.130516 7.405480 26 27 28 29 30 26 C 0.000000 27 C 1.385709 0.000000 28 C 2.407612 1.400065 0.000000 29 C 2.790108 2.427615 1.398950 0.000000 30 C 2.415768 2.790697 2.407975 1.386866 0.000000 31 C 3.721835 2.455613 1.438122 2.455797 3.723055 32 H 11.921039 13.241824 13.624598 12.751331 11.375267 33 H 11.052632 12.175635 12.161203 11.020523 9.771461 34 H 6.958735 8.237559 8.684595 7.970387 6.640249 35 H 8.124756 8.980241 8.848993 7.834740 6.842382 36 H 6.263390 7.328221 7.312122 6.227497 4.937010 37 H 2.912039 4.245857 5.281995 5.310622 4.312571 38 H 1.084571 2.133434 3.385928 3.874586 3.403672 39 H 2.149257 1.084071 2.156337 3.408217 3.874739 40 H 3.874307 3.408355 2.155165 1.084224 2.150439 41 H 3.394046 3.874072 3.394013 2.147843 1.083440 42 H 8.602850 9.718181 9.743679 8.660414 7.392833 43 H 8.494881 9.710763 9.964913 9.062671 7.749002 31 32 33 34 35 31 C 0.000000 32 H 15.038101 0.000000 33 H 13.451945 4.167892 0.000000 34 H 10.081508 5.538079 6.121864 0.000000 35 H 9.975514 7.909688 7.021628 4.185940 0.000000 36 H 8.631475 6.871630 4.861903 3.973771 5.111338 37 H 6.624271 9.746937 9.768100 4.957631 7.473517 38 H 4.586952 11.773518 11.262623 6.852043 8.500843 39 H 2.673583 14.055154 13.153781 9.022106 9.902645 40 H 2.673915 13.227253 11.205517 8.585598 7.994058 41 H 4.600777 10.747192 8.890580 6.237754 6.149560 42 H 11.052105 5.193849 2.567742 4.797466 6.236564 43 H 11.326491 4.806924 3.518785 4.758692 7.293986 36 37 38 39 40 36 H 0.000000 37 H 5.559758 0.000000 38 H 6.612094 2.250969 0.000000 39 H 8.327001 4.698390 2.460653 0.000000 40 H 6.550684 6.332570 4.958754 4.300946 0.000000 41 H 4.135342 4.785859 4.295673 4.958129 2.483381 42 H 2.487128 7.485498 8.829941 10.684503 8.929267 43 H 3.236203 6.968792 8.521164 10.577275 9.504944 41 42 43 41 H 0.000000 42 H 6.578744 0.000000 43 H 7.126394 1.780750 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270679 0.0637391 0.0618238 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7622849683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000386 -0.000074 0.000038 Rot= 1.000000 0.000000 0.000004 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3269 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2021 750. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117486 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007596 0.000024224 -0.000000221 2 9 -0.000000069 0.000005762 -0.000001711 3 9 0.000011457 0.000007508 -0.000007377 4 8 -0.000013450 0.000038937 0.000030318 5 1 0.000012566 -0.000011171 -0.000039573 6 7 -0.000017342 -0.000024024 0.000049887 7 7 -0.000005334 -0.000006345 -0.000001449 8 7 0.000017241 -0.000000387 0.000020749 9 7 -0.000000034 -0.000009471 -0.000002948 10 7 0.000002239 -0.000013423 -0.000009202 11 6 -0.000000116 0.000006823 -0.000036855 12 6 0.000004777 0.000033419 -0.000014138 13 6 -0.000005582 0.000008217 -0.000006067 14 6 0.000009942 -0.000037778 0.000000361 15 6 -0.000019226 0.000028387 -0.000004069 16 6 0.000015130 -0.000021162 0.000000009 17 6 -0.000000504 0.000022009 0.000009089 18 6 0.000000789 -0.000026087 -0.000002453 19 6 -0.000001237 0.000014944 0.000013381 20 6 -0.000012207 -0.000015982 0.000001277 21 6 -0.000002513 0.000002648 -0.000004421 22 6 0.000006794 -0.000010302 -0.000006573 23 6 -0.000008384 -0.000004234 0.000013248 24 6 0.000001105 -0.000000040 -0.000004764 25 6 -0.000000168 -0.000010982 0.000001865 26 6 -0.000003619 0.000008190 0.000014212 27 6 0.000008498 -0.000012138 -0.000024943 28 6 -0.000002698 0.000004300 0.000012638 29 6 -0.000000245 -0.000020636 -0.000009342 30 6 0.000001887 0.000011316 0.000006382 31 6 0.000000664 0.000011571 0.000009556 32 1 -0.000001247 -0.000000797 -0.000003042 33 1 0.000002685 0.000004836 -0.000004314 34 1 -0.000004086 0.000001416 0.000002073 35 1 -0.000004670 0.000005644 -0.000006361 36 1 -0.000001464 0.000003422 0.000002497 37 1 -0.000001391 -0.000004704 0.000001148 38 1 -0.000000724 -0.000006818 -0.000004625 39 1 -0.000001384 -0.000003389 0.000004068 40 1 0.000000464 0.000002430 0.000003512 41 1 0.000000284 -0.000002541 -0.000000564 42 1 0.000003561 -0.000000288 -0.000001190 43 1 0.000000015 -0.000003309 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049887 RMS 0.000012908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041909 RMS 0.000006785 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= -8.53D-08 DEPred=-7.12D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.29D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00422 0.01046 0.01088 0.01126 Eigenvalues --- 0.01442 0.01473 0.01519 0.01711 0.01787 Eigenvalues --- 0.01799 0.01822 0.01884 0.01914 0.02038 Eigenvalues --- 0.02091 0.02107 0.02146 0.02148 0.02153 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02215 Eigenvalues --- 0.02341 0.02359 0.02393 0.02491 0.02521 Eigenvalues --- 0.02530 0.02551 0.02614 0.02930 0.03427 Eigenvalues --- 0.03705 0.04700 0.05735 0.05867 0.06900 Eigenvalues --- 0.08297 0.08993 0.09197 0.11327 0.12731 Eigenvalues --- 0.12917 0.15698 0.15817 0.15963 0.15983 Eigenvalues --- 0.16000 0.16000 0.16007 0.16033 0.16076 Eigenvalues --- 0.16347 0.17731 0.18012 0.20413 0.21065 Eigenvalues --- 0.22012 0.22317 0.22947 0.23069 0.23447 Eigenvalues --- 0.23912 0.23976 0.24205 0.24613 0.24692 Eigenvalues --- 0.24999 0.25088 0.25944 0.26080 0.26891 Eigenvalues --- 0.29697 0.30008 0.30401 0.31713 0.33195 Eigenvalues --- 0.33368 0.34200 0.34397 0.34477 0.34918 Eigenvalues --- 0.35062 0.35125 0.35240 0.35294 0.35389 Eigenvalues --- 0.35439 0.35495 0.35647 0.35653 0.35775 Eigenvalues --- 0.35941 0.35981 0.37225 0.40122 0.41905 Eigenvalues --- 0.42494 0.43416 0.45020 0.45766 0.46426 Eigenvalues --- 0.46633 0.47673 0.47921 0.48733 0.49806 Eigenvalues --- 0.50385 0.51552 0.51966 0.53960 0.54223 Eigenvalues --- 0.55279 0.56589 0.58066 0.60119 0.61620 Eigenvalues --- 0.64333 0.66738 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.56607601D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54526 -0.54526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057961 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29555 -0.00002 -0.00003 -0.00003 -0.00007 3.29549 R2 3.23959 0.00001 0.00001 0.00002 0.00002 3.23961 R3 2.53472 -0.00000 0.00005 -0.00001 0.00004 2.53476 R4 2.55028 0.00001 -0.00002 0.00002 0.00000 2.55028 R5 1.84791 0.00004 0.00001 0.00006 0.00007 1.84798 R6 2.60703 -0.00002 -0.00004 -0.00004 -0.00008 2.60696 R7 2.56067 -0.00002 -0.00002 -0.00002 -0.00004 2.56063 R8 2.49770 -0.00001 0.00003 -0.00004 -0.00000 2.49770 R9 2.55194 0.00002 -0.00002 0.00002 0.00000 2.55194 R10 2.49620 0.00001 0.00002 0.00000 0.00002 2.49622 R11 2.53477 0.00001 -0.00002 0.00003 0.00001 2.53478 R12 2.74905 -0.00001 -0.00000 -0.00002 -0.00002 2.74902 R13 2.45727 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60353 0.00000 -0.00003 0.00001 -0.00002 2.60351 R15 2.18815 -0.00001 -0.00001 -0.00001 -0.00001 2.18814 R16 2.04148 0.00000 0.00001 0.00000 0.00001 2.04149 R17 2.04157 0.00000 0.00000 0.00000 0.00001 2.04158 R18 2.86562 -0.00000 -0.00004 0.00001 -0.00003 2.86559 R19 2.05445 -0.00000 -0.00001 -0.00000 -0.00001 2.05444 R20 2.06628 0.00000 0.00002 0.00001 0.00002 2.06631 R21 2.94437 0.00001 0.00021 0.00002 0.00023 2.94460 R22 2.77952 0.00000 -0.00001 0.00000 -0.00001 2.77951 R23 2.80236 -0.00000 -0.00005 0.00001 -0.00004 2.80233 R24 2.78381 -0.00000 -0.00001 0.00000 -0.00001 2.78380 R25 2.97852 0.00000 -0.00005 0.00001 -0.00005 2.97847 R26 2.54422 0.00001 0.00001 0.00001 0.00002 2.54424 R27 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74842 -0.00002 -0.00008 -0.00001 -0.00009 2.74833 R29 2.54076 0.00000 0.00004 -0.00001 0.00003 2.54079 R30 2.05682 0.00000 0.00000 0.00000 0.00001 2.05683 R31 2.51577 0.00000 0.00003 -0.00001 0.00002 2.51579 R32 2.79243 0.00000 -0.00000 0.00001 0.00000 2.79244 R33 2.05128 0.00000 0.00001 0.00000 0.00002 2.05130 R34 2.58534 -0.00000 0.00000 -0.00001 -0.00000 2.58534 R35 2.04110 0.00000 0.00000 0.00001 0.00001 2.04111 R36 2.78756 -0.00000 0.00001 -0.00000 0.00000 2.78756 R37 2.64791 -0.00000 -0.00001 -0.00000 -0.00001 2.64790 R38 2.64675 0.00000 -0.00003 0.00001 -0.00002 2.64673 R39 2.61861 -0.00001 0.00001 -0.00002 -0.00001 2.61860 R40 2.04954 0.00001 0.00001 0.00001 0.00002 2.04956 R41 2.64574 0.00001 -0.00002 0.00001 -0.00000 2.64574 R42 2.04860 0.00000 0.00000 0.00001 0.00001 2.04861 R43 2.64363 -0.00000 -0.00001 -0.00000 -0.00002 2.64362 R44 2.71766 0.00000 0.00003 -0.00000 0.00003 2.71768 R45 2.62080 -0.00001 0.00003 -0.00001 0.00001 2.62081 R46 2.04889 0.00001 -0.00000 0.00001 0.00001 2.04890 R47 2.04741 0.00000 0.00001 0.00000 0.00001 2.04741 A1 1.55329 0.00001 -0.00003 0.00005 0.00002 1.55331 A2 1.87031 -0.00000 0.00006 -0.00003 0.00004 1.87035 A3 1.79451 0.00004 -0.00001 0.00006 0.00005 1.79456 A4 1.79463 0.00000 0.00001 -0.00003 -0.00001 1.79461 A5 1.91177 -0.00000 -0.00000 0.00003 0.00003 1.91179 A6 2.09726 -0.00001 0.00002 -0.00005 -0.00003 2.09722 A7 2.27414 0.00001 -0.00002 0.00002 0.00000 2.27414 A8 1.94959 0.00001 -0.00001 0.00003 0.00002 1.94960 A9 1.99916 -0.00002 -0.00001 -0.00001 -0.00002 1.99914 A10 2.15914 0.00001 -0.00002 0.00002 -0.00000 2.15914 A11 2.12489 0.00001 0.00003 -0.00001 0.00002 2.12491 A12 1.92470 -0.00002 0.00001 -0.00006 -0.00005 1.92465 A13 2.21663 0.00001 -0.00003 0.00000 -0.00003 2.21660 A14 2.14184 0.00002 0.00002 0.00005 0.00008 2.14192 A15 1.92510 -0.00002 -0.00001 -0.00002 -0.00003 1.92508 A16 1.88759 0.00001 0.00001 -0.00000 0.00001 1.88759 A17 1.90375 0.00000 -0.00003 -0.00001 -0.00004 1.90372 A18 1.96195 0.00001 0.00003 0.00001 0.00004 1.96199 A19 1.87380 0.00000 -0.00000 0.00001 0.00001 1.87381 A20 1.91110 -0.00000 -0.00001 0.00001 0.00000 1.91110 A21 1.97913 -0.00000 -0.00002 0.00001 -0.00001 1.97913 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2.08727 -0.00000 -0.00000 -0.00000 -0.00000 2.08727 A60 2.07926 0.00000 -0.00001 0.00000 -0.00001 2.07925 A61 2.10658 0.00000 0.00001 0.00000 0.00001 2.10659 A62 2.10046 -0.00000 -0.00000 -0.00002 -0.00002 2.10044 A63 2.07611 0.00000 -0.00001 0.00001 0.00001 2.07612 A64 2.08731 0.00000 0.00001 0.00001 0.00002 2.08732 A65 2.10276 0.00000 -0.00000 0.00001 0.00001 2.10276 A66 2.09311 -0.00000 -0.00000 -0.00002 -0.00002 2.09309 A67 2.09955 -0.00001 -0.00001 -0.00002 -0.00003 2.09951 A68 2.09101 0.00001 0.00001 0.00001 0.00002 2.09103 A69 2.09262 0.00000 -0.00000 0.00001 0.00001 2.09263 A70 2.08778 0.00001 0.00000 0.00002 0.00003 2.08781 A71 2.09263 -0.00000 0.00000 -0.00002 -0.00002 2.09261 A72 2.10278 -0.00000 -0.00001 -0.00000 -0.00001 2.10277 A73 2.10587 -0.00000 0.00001 -0.00001 -0.00001 2.10586 A74 2.07776 0.00000 0.00000 -0.00001 -0.00000 2.07776 A75 2.09955 0.00000 -0.00001 0.00002 0.00001 2.09956 A76 3.14159 -0.00001 0.00002 -0.00008 -0.00006 3.14154 A77 3.14159 0.00000 -0.00002 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-0.00225 0.00000 0.00020 0.00016 0.00036 -0.00190 D20 -0.83466 0.00000 -0.00019 -0.00018 -0.00036 -0.83502 D21 -2.98669 -0.00000 -0.00023 -0.00018 -0.00040 -2.98710 D22 1.21929 -0.00000 -0.00021 -0.00018 -0.00039 1.21890 D23 2.29951 -0.00000 -0.00044 -0.00038 -0.00081 2.29870 D24 0.14747 -0.00000 -0.00048 -0.00038 -0.00085 0.14662 D25 -1.92973 -0.00001 -0.00046 -0.00038 -0.00084 -1.93057 D26 -0.00525 0.00000 0.00000 0.00005 0.00005 -0.00521 D27 -3.13519 -0.00000 -0.00005 0.00003 -0.00002 -3.13521 D28 -0.00317 -0.00000 0.00002 -0.00003 -0.00002 -0.00318 D29 -3.13753 -0.00000 0.00001 -0.00005 -0.00005 -3.13757 D30 1.20300 -0.00000 0.00002 -0.00013 -0.00011 1.20288 D31 -1.30133 -0.00000 0.00006 -0.00012 -0.00006 -1.30139 D32 -2.60497 -0.00000 0.00010 -0.00011 -0.00002 -2.60498 D33 -2.97207 -0.00000 0.00005 -0.00014 -0.00009 -2.97216 D34 0.80679 -0.00000 0.00009 -0.00013 -0.00004 0.80676 D35 -0.49684 -0.00000 0.00013 -0.00012 0.00001 -0.49684 D36 -0.86933 -0.00000 0.00006 -0.00012 -0.00006 -0.86939 D37 2.90953 0.00000 0.00010 -0.00010 -0.00000 2.90953 D38 1.60589 0.00000 0.00014 -0.00010 0.00004 1.60593 D39 -0.04149 0.00000 -0.00020 0.00007 -0.00013 -0.04163 D40 -2.56122 0.00000 0.00009 0.00005 0.00014 -2.56108 D41 2.45317 0.00000 -0.00023 0.00006 -0.00017 2.45300 D42 -0.06656 0.00000 0.00005 0.00005 0.00010 -0.06646 D43 0.07355 0.00001 0.00016 0.00011 0.00027 0.07382 D44 2.66643 0.00000 0.00010 0.00003 0.00013 2.66657 D45 -2.39385 0.00000 0.00009 0.00009 0.00018 -2.39367 D46 0.19903 0.00000 0.00003 0.00001 0.00005 0.19908 D47 -2.87862 -0.00000 0.00056 -0.00007 0.00050 -2.87813 D48 0.27768 -0.00000 0.00051 -0.00005 0.00046 0.27814 D49 -0.28967 0.00000 0.00027 -0.00005 0.00022 -0.28945 D50 2.86664 0.00000 0.00021 -0.00003 0.00018 2.86682 D51 2.28754 0.00000 0.00061 -0.00005 0.00056 2.28810 D52 -0.83934 0.00000 0.00056 -0.00003 0.00052 -0.83881 D53 0.07815 -0.00000 -0.00076 0.00018 -0.00058 0.07757 D54 3.07495 -0.00000 -0.00060 0.00007 -0.00052 3.07443 D55 -2.46898 0.00000 -0.00043 0.00017 -0.00027 -2.46924 D56 0.52782 0.00000 -0.00027 0.00006 -0.00021 0.52761 D57 1.24782 -0.00000 -0.00081 0.00019 -0.00063 1.24720 D58 -2.03856 -0.00000 -0.00065 0.00008 -0.00057 -2.03913 D59 -0.20116 -0.00000 -0.00027 0.00002 -0.00025 -0.20141 D60 -2.55522 -0.00000 -0.00022 -0.00001 -0.00023 -2.55545 D61 2.32326 0.00000 0.00012 0.00001 0.00012 2.32338 D62 -0.03080 0.00000 0.00016 -0.00002 0.00014 -0.03066 D63 3.13537 -0.00000 -0.00001 -0.00008 -0.00009 3.13529 D64 -0.20814 0.00000 -0.00010 0.00006 -0.00005 -0.20818 D65 -0.02104 -0.00000 0.00005 -0.00010 -0.00005 -0.02109 D66 2.91863 -0.00000 -0.00005 0.00004 -0.00001 2.91862 D67 -2.82915 0.00000 -0.00016 0.00004 -0.00012 -2.82927 D68 0.51876 -0.00000 -0.00014 -0.00006 -0.00020 0.51856 D69 0.51018 -0.00000 -0.00005 -0.00010 -0.00015 0.51003 D70 -2.42509 -0.00001 -0.00004 -0.00021 -0.00024 -2.42534 D71 -0.27475 0.00001 0.00005 0.00013 0.00018 -0.27457 D72 2.64493 0.00001 0.00005 0.00024 0.00029 2.64522 D73 2.73682 -0.00000 0.00030 -0.00022 0.00008 2.73690 D74 -0.25391 -0.00000 0.00013 -0.00011 0.00002 -0.25389 D75 -0.12566 -0.00000 -0.00004 -0.00035 -0.00039 -0.12604 D76 3.00286 -0.00000 0.00001 -0.00033 -0.00032 3.00254 D77 1.19256 -0.00000 0.00011 -0.00033 -0.00022 1.19234 D78 -1.96211 -0.00000 0.00016 -0.00031 -0.00015 -1.96226 D79 -2.74114 -0.00000 0.00003 -0.00028 -0.00026 -2.74139 D80 0.38737 -0.00000 0.00008 -0.00026 -0.00018 0.38719 D81 0.01007 0.00000 -0.00002 0.00000 -0.00002 0.01005 D82 -3.13939 0.00000 -0.00001 0.00003 0.00001 -3.13938 D83 -3.12658 -0.00000 -0.00002 -0.00003 -0.00005 -3.12663 D84 0.00714 -0.00000 -0.00001 -0.00000 -0.00001 0.00713 D85 -3.01602 -0.00000 -0.00014 -0.00011 -0.00025 -3.01627 D86 0.12642 -0.00000 -0.00014 -0.00008 -0.00023 0.12619 D87 0.13376 -0.00000 -0.00015 -0.00013 -0.00028 0.13348 D88 -3.00697 -0.00000 -0.00015 -0.00011 -0.00026 -3.00724 D89 -3.13351 0.00000 -0.00002 0.00001 -0.00001 -3.13352 D90 0.01715 -0.00000 -0.00002 -0.00001 -0.00003 0.01712 D91 0.00723 -0.00000 -0.00001 -0.00002 -0.00003 0.00721 D92 -3.12530 -0.00000 -0.00001 -0.00003 -0.00004 -3.12534 D93 3.13504 -0.00000 0.00002 -0.00001 0.00001 3.13505 D94 -0.00516 -0.00000 0.00001 -0.00001 0.00001 -0.00515 D95 -0.00572 0.00000 0.00001 0.00002 0.00002 -0.00569 D96 3.13727 0.00000 0.00000 0.00002 0.00002 3.13729 D97 -0.00374 0.00000 0.00000 0.00001 0.00002 -0.00372 D98 -3.14090 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D99 3.12892 0.00000 0.00001 0.00003 0.00003 3.12895 D100 -0.00824 0.00000 0.00001 0.00001 0.00002 -0.00822 D101 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.14046 -0.00000 0.00000 -0.00001 -0.00001 -3.14047 D103 3.13584 0.00000 0.00000 0.00001 0.00002 3.13585 D104 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00284 -0.00000 -0.00001 0.00000 -0.00001 0.00283 D106 -3.14007 -0.00000 -0.00000 -0.00001 -0.00001 -3.14009 D107 -3.14123 0.00000 -0.00000 0.00001 0.00000 -3.14123 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D110 3.14092 -0.00000 0.00000 -0.00001 -0.00000 3.14092 D111 -3.13952 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004128 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-3.283096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612830 5.314965 7.281579 2 9 0 -1.115625 7.946598 3.832281 3 9 0 3.889284 9.618053 3.864469 4 8 0 3.104887 5.628853 4.900930 5 1 0 3.256211 5.388242 3.965239 6 7 0 5.277544 7.434593 0.956440 7 7 0 4.368181 6.035098 2.467199 8 7 0 4.957878 7.079010 3.088620 9 7 0 2.047308 7.544545 8.477691 10 7 0 -0.368581 9.398190 15.459988 11 6 0 4.582985 6.294793 1.189970 12 6 0 5.491367 7.902421 2.173966 13 6 0 4.934264 7.173877 4.540052 14 6 0 3.530713 6.931312 5.060331 15 6 0 2.416199 8.011302 4.920647 16 6 0 1.057898 7.521654 4.582513 17 6 0 0.114436 8.378311 4.148134 18 6 0 0.348952 9.809257 4.260090 19 6 0 1.638123 10.186892 4.203651 20 6 0 2.662314 9.350628 4.358751 21 6 0 3.062918 7.583550 6.292871 22 6 0 2.279662 6.924493 7.358577 23 6 0 0.980765 5.533806 8.860038 24 6 0 1.311294 6.769015 9.346568 25 6 0 0.950072 7.317802 10.667294 26 6 0 0.333945 6.521780 11.642032 27 6 0 -0.008898 7.052193 12.875442 28 6 0 0.267812 8.396694 13.150987 29 6 0 0.888025 9.201026 12.188998 30 6 0 1.225176 8.660147 10.957252 31 6 0 -0.084785 8.951544 14.430069 32 1 0 4.225788 5.639641 0.408785 33 1 0 6.009373 8.812668 2.439086 34 1 0 0.825876 6.470468 4.700722 35 1 0 -0.476143 10.446738 4.572356 36 1 0 3.690518 8.375433 6.689544 37 1 0 0.405345 4.750714 9.331520 38 1 0 0.125560 5.475998 11.443972 39 1 0 -0.484879 6.432924 13.627217 40 1 0 1.100598 10.241050 12.409711 41 1 0 1.705267 9.273324 10.204007 42 1 0 5.317645 8.151395 4.821845 43 1 0 5.576896 6.395001 4.959567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125195 0.000000 3 F 5.947727 5.276733 0.000000 4 O 2.827057 4.932209 4.195622 0.000000 5 H 3.701916 5.067132 4.278111 0.977911 0.000000 6 N 7.611198 7.028885 3.892480 4.851817 4.162476 7 N 5.593641 5.965687 3.875471 2.772002 1.974595 8 N 5.646424 6.180063 2.861918 2.970016 2.553982 9 N 2.567193 5.634327 5.382762 4.193038 5.145222 10 N 9.353346 11.741753 12.354505 11.737401 12.702285 11 C 6.847597 6.494954 4.321831 4.049626 3.206911 12 C 6.915612 6.812071 2.892726 4.277935 3.811257 13 C 4.690784 6.139968 2.742699 2.421560 2.516896 14 C 3.350343 4.911962 2.962640 1.379542 1.911973 15 C 3.672824 3.696284 2.422218 2.480069 2.915281 16 C 3.530210 2.338296 3.595445 2.806109 3.124908 17 C 4.631171 1.341339 3.983328 4.131466 4.341049 18 C 5.561065 2.407801 3.567495 5.047934 5.299478 19 C 5.762808 3.569309 2.346560 4.838731 5.069723 20 C 5.092240 4.064640 1.349550 3.787009 4.025924 21 C 2.868236 4.862770 3.274022 2.400021 3.205403 22 C 1.743896 5.000744 4.696269 2.898225 3.850774 23 C 1.714330 5.957748 7.077871 4.493936 5.399805 24 C 2.543494 6.138730 6.694510 4.927539 5.886250 25 C 3.989194 7.167977 7.759417 6.383317 7.345680 26 C 4.701648 8.069918 9.094935 7.342881 8.292026 27 C 6.077767 9.154429 10.147763 8.678386 9.634385 28 C 6.764323 9.431584 10.042220 9.152780 10.117276 29 C 6.301553 8.684637 8.858851 8.413729 9.368876 30 C 4.985086 7.533507 7.636926 7.028591 7.982400 31 C 8.198018 10.695123 11.307933 10.583892 11.548681 32 H 7.359910 6.750784 5.280412 4.629892 3.694814 33 H 7.417092 7.311407 2.678645 4.963203 4.651423 34 H 2.935184 2.588934 4.471138 2.437681 2.760195 35 H 6.167559 2.684650 4.499419 6.011967 6.315650 36 H 3.746166 5.607750 3.092679 3.329535 4.066174 37 H 2.445129 6.539776 8.106631 5.262014 6.109898 38 H 4.423055 8.098287 9.421842 7.191047 8.108028 39 H 6.776233 9.931255 11.161972 9.470008 10.413498 40 H 7.129266 9.151419 9.010331 9.037219 9.975246 41 H 4.921151 7.093415 6.714053 6.585114 7.511425 42 H 5.274588 6.512154 2.260060 3.356451 3.552224 43 H 4.719327 6.961902 3.799387 2.588677 2.718056 6 7 8 9 10 6 N 0.000000 7 N 2.251203 0.000000 8 N 2.185135 1.350429 0.000000 9 N 8.186314 6.617469 6.142493 0.000000 10 N 15.687171 14.232353 13.667498 7.617413 0.000000 11 C 1.355025 1.320944 2.088160 7.816803 15.420197 12 C 1.321724 2.198733 1.341346 7.192118 14.597763 13 C 3.609444 2.431869 1.454720 4.896623 12.341505 14 C 4.488500 2.868604 2.438495 3.775566 11.377295 15 C 4.922888 3.706079 3.268886 3.606453 10.988911 16 C 5.564296 4.200283 4.199701 4.018939 11.129946 17 C 6.142898 5.139118 5.125395 4.814169 11.368003 18 C 6.390943 5.797667 5.483501 5.079517 11.230385 19 C 5.600439 5.263637 4.682200 5.041513 11.460978 20 C 4.699611 4.180991 3.470316 4.539365 11.507651 21 C 5.779641 4.328647 3.756682 2.409652 9.955106 22 C 7.087655 5.392450 5.042742 1.300334 8.874977 23 C 9.194681 7.252191 7.177349 2.307981 7.766179 24 C 9.304213 7.563657 7.249523 1.377720 6.863559 25 C 10.632090 8.976100 8.576469 2.459614 5.388578 26 C 11.809076 10.034415 9.739205 3.740952 4.831569 27 C 13.044359 11.336879 10.975038 4.879611 3.508982 28 C 13.218548 11.684755 11.179635 5.072717 2.596050 29 C 12.188458 10.800369 10.192327 4.226306 3.509602 30 C 10.860014 9.426048 8.851465 2.840544 4.833156 31 C 14.580617 13.093694 12.552422 6.477366 1.157914 32 H 2.151271 2.100888 3.128779 8.572146 16.179420 33 H 2.152418 3.226328 2.129109 7.332861 14.510859 34 H 5.896315 4.210237 4.476900 4.112302 11.214280 35 H 7.433221 6.881986 6.562899 5.481074 10.938535 36 H 6.022650 4.874894 4.031571 2.566707 9.718179 37 H 10.054029 8.029484 8.069716 3.351203 7.730208 38 H 11.847673 9.944591 9.784316 4.095220 5.635259 39 H 13.955553 12.176061 11.878681 5.845109 3.487890 40 H 12.510016 11.279215 10.571653 4.860883 3.488995 41 H 10.082638 8.799739 8.125467 2.466948 5.651705 42 H 3.931509 3.305231 2.069664 4.942528 12.126737 43 H 4.146732 2.793281 2.086023 5.114356 12.434898 11 12 13 14 15 11 C 0.000000 12 C 2.092337 0.000000 13 C 3.481269 2.537617 0.000000 14 C 4.061050 3.621922 1.516405 0.000000 15 C 4.643200 4.124654 2.680818 1.558214 0.000000 16 C 5.043884 5.059815 3.892168 2.586818 1.482927 17 C 5.749757 5.747625 4.983473 3.820583 2.455521 18 C 6.301122 5.867910 5.296102 4.364236 2.818243 19 C 5.736107 4.917918 4.478390 3.861942 2.419231 20 C 4.802945 3.856699 3.151646 2.664473 1.473124 21 C 5.478238 4.792121 2.596564 1.470851 1.576139 22 C 6.614645 6.176697 3.879844 2.616699 2.672695 23 C 8.507939 8.405916 6.081305 4.784666 4.870036 24 C 8.801076 8.378773 6.032613 4.829492 4.727882 25 C 10.201190 9.648925 7.310103 6.184426 5.971133 26 C 11.285011 10.869657 8.486831 7.328427 7.192460 27 C 12.578127 12.062230 9.691666 8.580176 8.371365 28 C 12.888158 12.166545 9.870120 8.846049 8.514845 29 C 11.961502 11.098558 8.887506 7.934311 7.521947 30 C 10.595734 9.793909 7.559550 6.563387 6.187095 31 C 14.287988 13.505783 11.232248 10.244274 9.877656 32 H 1.080308 3.136515 4.463540 4.877338 5.408908 33 H 3.151915 1.080355 2.873248 4.068683 4.439733 34 H 5.145105 5.495615 4.171265 2.767279 2.225233 35 H 7.367086 6.916430 6.323383 5.352685 3.797144 36 H 5.947341 4.884387 2.758797 2.182970 2.210311 37 H 9.280177 9.329065 7.024315 5.724158 5.842155 38 H 11.210870 10.982369 8.583155 7.379965 7.364005 39 H 13.430839 13.001996 10.606258 9.474435 9.311922 40 H 12.392843 11.380620 9.275564 8.418623 7.923930 41 H 9.919968 8.983066 6.849415 5.939249 5.478323 42 H 4.144539 2.665226 1.087165 2.176833 2.906506 43 H 3.899712 3.168470 1.093442 2.117699 3.550204 16 17 18 19 20 16 C 0.000000 17 C 1.346353 0.000000 18 C 2.416545 1.454352 0.000000 19 C 2.753851 2.365517 1.344528 0.000000 20 C 2.443229 2.735222 2.360449 1.331301 0.000000 21 C 2.636145 3.731633 4.056055 3.629362 2.650257 22 C 3.091253 4.136270 4.652970 4.583490 3.877049 23 C 4.717490 5.571693 6.311750 6.615532 6.136555 24 C 4.829793 5.571895 6.003452 6.183713 5.776530 25 C 6.089150 6.657508 6.900794 7.105194 6.845573 26 C 7.166636 7.723561 8.080891 8.394251 8.152905 27 C 8.374432 8.828346 9.052831 9.366908 9.216951 28 C 8.649201 9.004178 9.002776 9.226992 9.162261 29 C 7.791519 8.119778 7.970453 8.080863 8.030146 30 C 6.477766 6.904873 6.851293 6.936326 6.788398 31 C 10.016221 10.299828 10.215296 10.443856 10.446878 32 H 5.567540 6.195664 6.873726 6.463321 5.640754 33 H 5.547801 6.153031 6.029064 4.910194 3.895808 34 H 1.082958 2.109825 3.401342 3.836487 3.432895 35 H 3.302954 2.192519 1.088427 2.161848 3.331216 36 H 3.478391 4.387155 4.373118 3.697752 2.727783 37 H 5.536877 6.333370 7.163201 7.574089 7.140136 38 H 7.220359 7.851929 8.392569 8.769414 8.464528 39 H 9.239706 9.695191 9.991896 10.363543 10.213828 40 H 8.286253 8.526193 8.195593 8.223825 8.249228 41 H 5.923566 6.324981 6.120210 6.069875 5.923591 42 H 4.312690 5.251548 5.268016 4.250211 2.950152 43 H 4.672565 5.867743 6.283137 5.519400 4.194222 21 22 23 24 25 21 C 0.000000 22 C 1.477693 0.000000 23 C 3.889365 2.423948 0.000000 24 C 3.613408 2.216758 1.368101 0.000000 25 C 4.865215 3.587493 2.539638 1.475116 0.000000 26 C 6.098211 4.721862 3.022245 2.507089 1.401206 27 C 7.283449 5.974078 4.405497 3.778366 2.422001 28 C 7.450340 6.306102 5.207367 4.267528 2.792529 29 C 6.489276 5.518353 4.953693 3.764737 2.421976 30 C 5.127651 4.132178 3.772539 2.485579 1.400588 31 C 8.831389 7.726936 6.621297 5.705651 4.230664 32 H 6.305039 7.330612 9.053455 9.468565 10.898787 33 H 5.004397 6.455799 8.790134 8.600103 9.774178 34 H 2.962810 3.063303 4.266290 4.680667 6.027717 35 H 4.866515 5.269127 6.681594 6.285991 6.998043 36 H 1.085500 2.131513 4.486496 3.911657 4.944808 37 H 4.931637 3.482941 1.080110 2.212353 2.944649 38 H 6.293146 4.840325 2.722395 2.734403 2.162242 39 H 8.228210 6.868783 5.067793 4.654369 3.406353 40 H 6.951888 6.156598 5.896837 4.634897 3.406473 41 H 4.471637 3.734087 4.039201 2.676187 2.146863 42 H 2.751392 4.143627 6.478217 6.199592 7.344375 43 H 3.083899 4.111857 6.089315 6.130337 7.405215 26 27 28 29 30 26 C 0.000000 27 C 1.385705 0.000000 28 C 2.407617 1.400063 0.000000 29 C 2.790078 2.427583 1.398942 0.000000 30 C 2.415746 2.790682 2.407992 1.386873 0.000000 31 C 3.721859 2.455638 1.438136 2.455809 3.723085 32 H 11.921009 13.241805 13.624633 12.751374 11.375293 33 H 11.052279 12.175236 12.160731 11.019973 9.770924 34 H 6.958909 8.237796 8.684973 7.970827 6.640655 35 H 8.126614 8.982343 8.851501 7.837473 6.844947 36 H 6.263366 7.328163 7.312018 6.227324 4.936832 37 H 2.912085 4.245913 5.282084 5.310691 4.312632 38 H 1.084579 2.133442 3.385941 3.874565 3.403653 39 H 2.149262 1.084075 2.156324 3.408186 3.874729 40 H 3.874282 3.408328 2.155150 1.084229 2.150445 41 H 3.394029 3.874061 3.394031 2.147859 1.083444 42 H 8.602783 9.718062 9.743490 8.660150 7.392588 43 H 8.494702 9.710514 9.964563 9.062227 7.748586 31 32 33 34 35 31 C 0.000000 32 H 15.038157 0.000000 33 H 13.451458 4.167901 0.000000 34 H 10.081926 5.538087 6.121236 0.000000 35 H 9.978140 7.908961 7.020181 4.185983 0.000000 36 H 8.631370 6.871609 4.861549 3.973723 5.112128 37 H 6.624379 9.746855 9.767817 4.957690 7.474714 38 H 4.586986 11.773445 11.262353 6.852068 8.502318 39 H 2.673592 14.055129 13.153432 9.022295 9.904610 40 H 2.673912 13.227321 11.204897 8.586109 7.997035 41 H 4.600807 10.747235 8.889968 6.238226 6.152312 42 H 11.051898 5.193858 2.567744 4.797517 6.236892 43 H 11.326118 4.806837 3.519229 4.758664 7.294230 36 37 38 39 40 36 H 0.000000 37 H 5.559765 0.000000 38 H 6.612128 2.250949 0.000000 39 H 8.326980 4.698440 2.460671 0.000000 40 H 6.550460 6.332648 4.958737 4.300917 0.000000 41 H 4.135079 4.785920 4.295657 4.958123 2.483395 42 H 2.487174 7.485485 8.829952 10.684429 8.928934 43 H 3.236256 6.968687 8.521100 10.577085 9.504420 41 42 43 41 H 0.000000 42 H 6.578424 0.000000 43 H 7.125897 1.780757 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270448 0.0637366 0.0618233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7505396110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000231 0.000167 -0.000123 Rot= 1.000000 -0.000004 -0.000001 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2416 2002. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2080 688. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117490 A.U. after 7 cycles NFock= 7 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 0.000006030 0.000008116 0.000002309 2 9 0.000010040 0.000010510 0.000002554 3 9 0.000015230 0.000004147 -0.000006366 4 8 -0.000010625 0.000010839 0.000011268 5 1 0.000005308 -0.000003028 -0.000013633 6 7 -0.000014401 -0.000005520 0.000029123 7 7 0.000004540 -0.000003356 -0.000010511 8 7 0.000004962 0.000017039 0.000025506 9 7 0.000007207 -0.000001330 -0.000001903 10 7 -0.000005224 -0.000004636 0.000000443 11 6 -0.000001018 -0.000003397 -0.000027313 12 6 0.000009689 0.000012908 -0.000021350 13 6 0.000007165 0.000005727 -0.000006718 14 6 -0.000008045 -0.000011860 0.000012150 15 6 0.000000870 0.000014360 -0.000015743 16 6 0.000013892 -0.000007219 0.000002384 17 6 -0.000018993 -0.000000173 -0.000001453 18 6 0.000000032 -0.000008554 0.000002096 19 6 0.000006329 0.000016253 0.000006300 20 6 -0.000022934 -0.000020758 0.000009321 21 6 0.000002617 0.000001464 -0.000002326 22 6 0.000001101 0.000003148 -0.000005149 23 6 -0.000009287 -0.000009524 0.000002190 24 6 -0.000000224 -0.000003348 -0.000000651 25 6 -0.000001549 -0.000013003 -0.000001868 26 6 -0.000004975 -0.000002970 0.000013209 27 6 0.000002179 -0.000017497 -0.000014529 28 6 -0.000006851 0.000008621 0.000012278 29 6 0.000004224 -0.000008586 -0.000013853 30 6 0.000003574 0.000021508 0.000011844 31 6 0.000014246 -0.000005537 -0.000006887 32 1 -0.000001728 0.000001007 0.000000759 33 1 0.000000469 -0.000000211 0.000001005 34 1 -0.000000721 0.000002440 0.000001292 35 1 -0.000005409 0.000000271 -0.000003019 36 1 -0.000002712 -0.000001615 0.000002001 37 1 -0.000000048 -0.000000182 0.000001221 38 1 -0.000000236 -0.000001835 -0.000001584 39 1 -0.000000297 -0.000003644 0.000000559 40 1 0.000000487 0.000000225 0.000001730 41 1 -0.000001061 -0.000003169 0.000002890 42 1 0.000002293 -0.000000281 0.000000815 43 1 -0.000006147 0.000002649 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029123 RMS 0.000009129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021838 RMS 0.000004720 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= -4.18D-08 DEPred=-3.28D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.75D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00340 0.01008 0.01080 0.01134 Eigenvalues --- 0.01371 0.01448 0.01548 0.01712 0.01787 Eigenvalues --- 0.01800 0.01824 0.01876 0.02007 0.02052 Eigenvalues --- 0.02091 0.02111 0.02148 0.02152 0.02182 Eigenvalues --- 0.02183 0.02206 0.02211 0.02214 0.02225 Eigenvalues --- 0.02334 0.02354 0.02394 0.02496 0.02518 Eigenvalues --- 0.02538 0.02617 0.02700 0.02935 0.03412 Eigenvalues --- 0.03799 0.04720 0.05733 0.05891 0.06900 Eigenvalues --- 0.08282 0.09019 0.09208 0.11208 0.12618 Eigenvalues --- 0.12861 0.15672 0.15806 0.15959 0.15982 Eigenvalues --- 0.16000 0.16000 0.16007 0.16045 0.16185 Eigenvalues --- 0.16377 0.17710 0.18065 0.20388 0.21082 Eigenvalues --- 0.21995 0.22365 0.22867 0.23185 0.23447 Eigenvalues --- 0.23780 0.24091 0.24322 0.24673 0.24727 Eigenvalues --- 0.25000 0.25136 0.26006 0.26406 0.27111 Eigenvalues --- 0.29692 0.30117 0.30501 0.31864 0.32854 Eigenvalues --- 0.33394 0.33614 0.34350 0.34572 0.34891 Eigenvalues --- 0.34984 0.35117 0.35221 0.35306 0.35404 Eigenvalues --- 0.35425 0.35448 0.35607 0.35670 0.35815 Eigenvalues --- 0.35972 0.35987 0.36642 0.40319 0.41924 Eigenvalues --- 0.42476 0.42944 0.43701 0.45741 0.46436 Eigenvalues --- 0.46833 0.47741 0.48110 0.48649 0.50053 Eigenvalues --- 0.50619 0.51480 0.52004 0.53468 0.54342 Eigenvalues --- 0.55268 0.56908 0.58119 0.60725 0.62703 Eigenvalues --- 0.64221 0.65658 1.30078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.91589244D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74811 -0.72954 -0.01857 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054297 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29549 -0.00000 -0.00005 0.00001 -0.00004 3.29544 R2 3.23961 0.00000 0.00002 -0.00000 0.00001 3.23963 R3 2.53476 -0.00001 0.00003 -0.00003 0.00001 2.53477 R4 2.55028 0.00002 0.00000 0.00003 0.00003 2.55031 R5 1.84798 0.00001 0.00005 0.00000 0.00006 1.84804 R6 2.60696 -0.00000 -0.00006 0.00001 -0.00005 2.60691 R7 2.56063 -0.00001 -0.00003 -0.00001 -0.00004 2.56059 R8 2.49770 -0.00001 -0.00000 -0.00001 -0.00001 2.49769 R9 2.55194 0.00002 0.00000 0.00002 0.00002 2.55197 R10 2.49622 0.00000 0.00001 0.00000 0.00002 2.49624 R11 2.53478 0.00001 0.00000 0.00002 0.00002 2.53480 R12 2.74902 -0.00000 -0.00002 0.00001 -0.00001 2.74901 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60351 0.00001 -0.00002 0.00001 -0.00001 2.60351 R15 2.18814 0.00000 -0.00001 0.00000 -0.00000 2.18814 R16 2.04149 0.00000 0.00001 -0.00000 0.00000 2.04149 R17 2.04158 -0.00000 0.00000 -0.00001 -0.00000 2.04157 R18 2.86559 0.00001 -0.00002 0.00004 0.00001 2.86560 R19 2.05444 -0.00000 -0.00001 0.00000 -0.00001 2.05444 R20 2.06631 -0.00000 0.00002 -0.00001 0.00000 2.06631 R21 2.94460 -0.00000 0.00018 -0.00003 0.00015 2.94474 R22 2.77951 -0.00000 -0.00001 -0.00001 -0.00002 2.77949 R23 2.80233 -0.00000 -0.00003 -0.00001 -0.00004 2.80229 R24 2.78380 -0.00001 -0.00001 -0.00003 -0.00004 2.78376 R25 2.97847 0.00001 -0.00004 0.00003 -0.00001 2.97846 R26 2.54424 0.00001 0.00001 0.00001 0.00002 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74833 -0.00000 -0.00007 0.00001 -0.00006 2.74827 R29 2.54079 0.00001 0.00002 0.00001 0.00003 2.54082 R30 2.05683 0.00000 0.00000 0.00000 0.00001 2.05684 R31 2.51579 0.00000 0.00002 0.00000 0.00002 2.51581 R32 2.79244 -0.00000 0.00000 -0.00000 -0.00000 2.79244 R33 2.05130 -0.00000 0.00001 -0.00001 0.00000 2.05130 R34 2.58534 0.00000 -0.00000 0.00001 0.00000 2.58534 R35 2.04111 0.00000 0.00001 -0.00000 0.00000 2.04111 R36 2.78756 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64790 0.00000 -0.00001 0.00001 0.00000 2.64790 R38 2.64673 0.00002 -0.00002 0.00003 0.00001 2.64674 R39 2.61860 -0.00001 -0.00001 -0.00001 -0.00002 2.61858 R40 2.04956 0.00000 0.00001 -0.00000 0.00001 2.04956 R41 2.64574 0.00001 -0.00000 0.00002 0.00001 2.64575 R42 2.04861 0.00000 0.00001 0.00000 0.00001 2.04861 R43 2.64362 0.00000 -0.00001 0.00001 -0.00000 2.64361 R44 2.71768 -0.00001 0.00002 -0.00002 -0.00000 2.71768 R45 2.62081 -0.00001 0.00001 -0.00002 -0.00001 2.62080 R46 2.04890 0.00000 0.00001 0.00000 0.00001 2.04890 R47 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 A1 1.55331 0.00001 0.00001 0.00000 0.00002 1.55332 A2 1.87035 -0.00000 0.00003 0.00001 0.00004 1.87038 A3 1.79456 0.00002 0.00004 0.00002 0.00006 1.79462 A4 1.79461 0.00001 -0.00001 0.00004 0.00004 1.79465 A5 1.91179 -0.00001 0.00002 -0.00004 -0.00002 1.91177 A6 2.09722 -0.00000 -0.00002 -0.00001 -0.00003 2.09720 A7 2.27414 0.00001 0.00000 0.00005 0.00005 2.27420 A8 1.94960 0.00000 0.00001 -0.00001 0.00000 1.94961 A9 1.99914 -0.00002 -0.00001 -0.00004 -0.00005 1.99909 A10 2.15914 0.00001 -0.00000 0.00003 0.00003 2.15917 A11 2.12491 0.00000 0.00001 0.00000 0.00002 2.12493 A12 1.92465 -0.00001 -0.00004 0.00001 -0.00002 1.92462 A13 2.21660 0.00000 -0.00002 0.00001 -0.00001 2.21659 A14 2.14192 0.00000 0.00006 -0.00003 0.00003 2.14195 A15 1.92508 -0.00000 -0.00002 0.00002 0.00000 1.92508 A16 1.88759 0.00000 0.00001 0.00002 0.00002 1.88762 A17 1.90372 0.00000 -0.00003 0.00000 -0.00003 1.90369 A18 1.96199 0.00000 0.00003 -0.00000 0.00003 1.96202 A19 1.87381 -0.00000 0.00001 -0.00003 -0.00003 1.87378 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97913 0.00001 -0.00000 0.00002 0.00001 1.97914 A22 2.00781 -0.00000 -0.00006 0.00000 -0.00005 2.00775 A23 2.00129 -0.00000 0.00002 -0.00001 0.00002 2.00131 A24 2.11811 -0.00000 0.00005 -0.00003 0.00002 2.11813 A25 2.10709 -0.00000 0.00003 -0.00001 0.00002 2.10711 A26 2.03390 -0.00000 -0.00011 0.00001 -0.00009 2.03381 A27 2.14699 0.00000 -0.00006 0.00003 -0.00004 2.14696 A28 1.94578 0.00000 0.00004 -0.00001 0.00003 1.94581 A29 2.07686 -0.00000 0.00007 -0.00001 0.00006 2.07692 A30 2.10630 0.00000 0.00004 -0.00001 0.00003 2.10633 A31 2.10057 -0.00000 -0.00002 -0.00000 -0.00002 2.10054 A32 2.08502 0.00000 0.00004 -0.00000 0.00004 2.08506 A33 2.09751 0.00000 -0.00002 0.00000 -0.00001 2.09749 A34 2.11041 0.00001 -0.00004 0.00002 -0.00001 2.11040 A35 2.07450 -0.00001 -0.00001 -0.00002 -0.00003 2.07447 A36 2.08083 -0.00000 0.00005 -0.00001 0.00004 2.08087 A37 2.01277 0.00000 0.00004 0.00001 0.00005 2.01283 A38 2.06702 -0.00001 0.00002 -0.00003 -0.00001 2.06701 A39 2.18266 0.00000 -0.00005 0.00003 -0.00002 2.18264 A40 2.16075 -0.00001 -0.00004 -0.00003 -0.00007 2.16068 A41 2.06208 -0.00000 -0.00001 -0.00001 -0.00002 2.06206 A42 2.13210 -0.00000 -0.00004 -0.00000 -0.00004 2.13206 A43 2.07946 0.00001 0.00005 0.00002 0.00007 2.07953 A44 2.18358 -0.00000 -0.00001 -0.00001 -0.00002 2.18356 A45 2.03290 0.00000 -0.00003 0.00002 -0.00001 2.03289 A46 2.13110 0.00000 0.00005 0.00001 0.00007 2.13116 A47 1.93628 0.00000 -0.00005 0.00002 -0.00003 1.93625 A48 1.94795 -0.00000 -0.00001 -0.00001 -0.00003 1.94793 A49 1.99300 -0.00000 -0.00001 0.00000 -0.00000 1.99300 A50 2.19257 -0.00000 0.00002 -0.00001 0.00000 2.19258 A51 2.09755 0.00001 -0.00001 0.00001 0.00000 2.09755 A52 1.93223 -0.00001 -0.00002 -0.00001 -0.00002 1.93221 A53 2.10109 0.00001 -0.00002 0.00002 -0.00000 2.10109 A54 2.24985 0.00000 0.00004 -0.00001 0.00003 2.24988 A55 1.99656 0.00000 -0.00000 0.00001 0.00001 1.99657 A56 2.07837 0.00000 -0.00000 0.00000 -0.00000 2.07837 A57 2.20823 -0.00001 0.00000 -0.00001 -0.00001 2.20822 A58 2.11666 -0.00000 0.00001 -0.00001 0.00000 2.11667 A59 2.08727 0.00000 -0.00000 0.00000 -0.00000 2.08727 A60 2.07925 0.00000 -0.00001 0.00001 0.00000 2.07925 A61 2.10659 -0.00000 0.00001 -0.00000 0.00000 2.10659 A62 2.10044 0.00000 -0.00001 0.00000 -0.00001 2.10043 A63 2.07612 0.00000 0.00001 0.00000 0.00001 2.07613 A64 2.08732 -0.00000 0.00001 -0.00000 0.00001 2.08733 A65 2.10276 0.00000 0.00001 0.00000 0.00001 2.10277 A66 2.09309 0.00000 -0.00002 0.00000 -0.00002 2.09307 A67 2.09951 0.00000 -0.00002 0.00001 -0.00002 2.09950 A68 2.09103 -0.00000 0.00002 -0.00001 0.00001 2.09104 A69 2.09263 -0.00000 0.00001 -0.00000 0.00001 2.09264 A70 2.08781 0.00000 0.00002 -0.00000 0.00002 2.08782 A71 2.09261 -0.00000 -0.00001 -0.00000 -0.00001 2.09260 A72 2.10277 -0.00000 -0.00001 0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 -0.00000 -0.00001 -0.00001 2.10586 A74 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07775 A75 2.09956 0.00000 0.00001 0.00000 0.00001 2.09957 A76 3.14154 -0.00001 -0.00004 -0.00003 -0.00007 3.14146 A77 3.14174 -0.00001 0.00011 -0.00066 -0.00055 3.14119 D1 0.00919 0.00000 -0.00004 0.00017 0.00013 0.00932 D2 3.13846 0.00000 0.00001 0.00009 0.00010 3.13856 D3 -0.01042 -0.00000 0.00003 -0.00015 -0.00012 -0.01054 D4 3.12674 -0.00000 0.00005 -0.00006 -0.00001 3.12673 D5 -0.89383 0.00000 0.00035 0.00007 0.00042 -0.89341 D6 1.65238 0.00000 0.00035 0.00004 0.00039 1.65277 D7 2.87219 0.00000 0.00027 0.00007 0.00034 2.87253 D8 -0.00703 0.00000 -0.00004 0.00013 0.00009 -0.00694 D9 3.13431 0.00000 -0.00000 0.00005 0.00005 3.13436 D10 0.00596 -0.00000 0.00008 -0.00021 -0.00013 0.00582 D11 -3.12950 -0.00000 0.00002 -0.00004 -0.00002 -3.12952 D12 -0.00104 -0.00000 0.00007 -0.00015 -0.00008 -0.00112 D13 3.13418 -0.00000 -0.00021 -0.00004 -0.00025 3.13393 D14 0.00510 0.00000 -0.00002 0.00001 -0.00001 0.00509 D15 -3.13625 0.00000 -0.00006 0.00009 0.00003 -3.13622 D16 -0.00330 0.00000 -0.00010 0.00024 0.00014 -0.00316 D17 3.13247 0.00000 -0.00004 0.00007 0.00003 3.13250 D18 -3.13767 0.00000 0.00022 0.00012 0.00034 -3.13733 D19 -0.00190 0.00000 0.00027 -0.00005 0.00023 -0.00167 D20 -0.83502 -0.00000 -0.00028 -0.00016 -0.00043 -0.83545 D21 -2.98710 -0.00000 -0.00031 -0.00017 -0.00048 -2.98758 D22 1.21890 -0.00000 -0.00030 -0.00018 -0.00048 1.21842 D23 2.29870 -0.00000 -0.00062 -0.00003 -0.00065 2.29805 D24 0.14662 -0.00000 -0.00066 -0.00004 -0.00070 0.14592 D25 -1.93057 -0.00000 -0.00064 -0.00005 -0.00069 -1.93126 D26 -0.00521 -0.00000 0.00004 -0.00014 -0.00010 -0.00531 D27 -3.13521 -0.00000 -0.00001 -0.00006 -0.00007 -3.13528 D28 -0.00318 0.00000 -0.00001 0.00002 0.00000 -0.00318 D29 -3.13757 0.00000 -0.00004 0.00005 0.00001 -3.13756 D30 1.20288 -0.00000 -0.00008 -0.00006 -0.00014 1.20274 D31 -1.30139 -0.00000 -0.00004 -0.00004 -0.00009 -1.30147 D32 -2.60498 -0.00000 -0.00001 -0.00005 -0.00006 -2.60504 D33 -2.97216 -0.00000 -0.00007 -0.00002 -0.00009 -2.97225 D34 0.80676 0.00000 -0.00002 -0.00001 -0.00004 0.80672 D35 -0.49684 0.00000 0.00001 -0.00002 -0.00001 -0.49685 D36 -0.86939 -0.00000 -0.00004 -0.00005 -0.00009 -0.86948 D37 2.90953 0.00000 0.00000 -0.00004 -0.00004 2.90949 D38 1.60593 -0.00000 0.00003 -0.00005 -0.00002 1.60592 D39 -0.04163 0.00000 -0.00011 0.00002 -0.00008 -0.04171 D40 -2.56108 -0.00000 0.00010 -0.00003 0.00007 -2.56101 D41 2.45300 0.00000 -0.00013 0.00002 -0.00011 2.45288 D42 -0.06646 -0.00000 0.00008 -0.00004 0.00004 -0.06642 D43 0.07382 0.00000 0.00020 0.00000 0.00021 0.07403 D44 2.66657 0.00000 0.00010 -0.00002 0.00008 2.66665 D45 -2.39367 -0.00000 0.00014 -0.00001 0.00013 -2.39354 D46 0.19908 -0.00000 0.00003 -0.00003 0.00000 0.19908 D47 -2.87813 -0.00000 0.00039 -0.00008 0.00031 -2.87782 D48 0.27814 -0.00000 0.00036 -0.00004 0.00032 0.27846 D49 -0.28945 0.00000 0.00017 -0.00002 0.00016 -0.28930 D50 2.86682 0.00000 0.00014 0.00002 0.00016 2.86698 D51 2.28810 0.00000 0.00044 -0.00008 0.00037 2.28847 D52 -0.83881 0.00000 0.00041 -0.00004 0.00037 -0.83844 D53 0.07757 0.00000 -0.00046 0.00010 -0.00036 0.07721 D54 3.07443 0.00000 -0.00041 0.00012 -0.00029 3.07414 D55 -2.46924 0.00000 -0.00021 0.00004 -0.00017 -2.46942 D56 0.52761 0.00000 -0.00016 0.00006 -0.00011 0.52751 D57 1.24720 -0.00000 -0.00050 0.00010 -0.00040 1.24680 D58 -2.03913 0.00000 -0.00045 0.00012 -0.00033 -2.03946 D59 -0.20141 -0.00000 -0.00020 0.00005 -0.00014 -0.20156 D60 -2.55545 -0.00000 -0.00018 0.00003 -0.00015 -2.55559 D61 2.32338 0.00000 0.00009 -0.00001 0.00009 2.32347 D62 -0.03066 0.00000 0.00011 -0.00003 0.00009 -0.03057 D63 3.13529 -0.00000 -0.00007 0.00004 -0.00002 3.13526 D64 -0.20818 -0.00000 -0.00004 -0.00001 -0.00004 -0.20823 D65 -0.02109 -0.00000 -0.00004 0.00001 -0.00003 -0.02112 D66 2.91862 -0.00000 -0.00001 -0.00004 -0.00005 2.91858 D67 -2.82927 0.00000 -0.00009 -0.00004 -0.00013 -2.82940 D68 0.51856 -0.00000 -0.00016 -0.00007 -0.00023 0.51833 D69 0.51003 -0.00000 -0.00012 0.00000 -0.00011 0.50991 D70 -2.42534 -0.00000 -0.00018 -0.00002 -0.00021 -2.42554 D71 -0.27457 0.00000 0.00014 0.00003 0.00017 -0.27441 D72 2.64522 0.00000 0.00022 0.00005 0.00027 2.64549 D73 2.73690 -0.00000 0.00007 -0.00005 0.00003 2.73693 D74 -0.25389 -0.00000 0.00002 -0.00007 -0.00005 -0.25394 D75 -0.12604 -0.00000 -0.00029 -0.00007 -0.00036 -0.12640 D76 3.00254 -0.00000 -0.00024 -0.00015 -0.00039 3.00215 D77 1.19234 -0.00000 -0.00016 -0.00009 -0.00025 1.19209 D78 -1.96226 -0.00000 -0.00010 -0.00018 -0.00028 -1.96254 D79 -2.74139 -0.00000 -0.00019 -0.00006 -0.00025 -2.74164 D80 0.38719 -0.00000 -0.00013 -0.00014 -0.00028 0.38691 D81 0.01005 0.00000 -0.00002 0.00011 0.00009 0.01014 D82 -3.13938 0.00000 0.00001 0.00008 0.00009 -3.13929 D83 -3.12663 -0.00000 -0.00004 0.00001 -0.00003 -3.12666 D84 0.00713 -0.00000 -0.00001 -0.00003 -0.00004 0.00709 D85 -3.01627 -0.00000 -0.00019 -0.00009 -0.00027 -3.01654 D86 0.12619 -0.00000 -0.00018 -0.00009 -0.00026 0.12593 D87 0.13348 -0.00000 -0.00021 -0.00005 -0.00027 0.13322 D88 -3.00724 -0.00000 -0.00020 -0.00005 -0.00026 -3.00749 D89 -3.13352 0.00000 -0.00001 0.00000 -0.00001 -3.13353 D90 0.01712 -0.00000 -0.00002 -0.00001 -0.00003 0.01709 D91 0.00721 -0.00000 -0.00002 0.00000 -0.00002 0.00719 D92 -3.12534 -0.00000 -0.00003 -0.00001 -0.00004 -3.12538 D93 3.13505 -0.00000 0.00001 -0.00000 0.00000 3.13505 D94 -0.00515 -0.00000 0.00000 -0.00000 0.00000 -0.00515 D95 -0.00569 0.00000 0.00002 -0.00001 0.00001 -0.00568 D96 3.13729 0.00000 0.00002 -0.00000 0.00001 3.13730 D97 -0.00372 0.00000 0.00001 -0.00000 0.00001 -0.00371 D98 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D99 3.12895 0.00000 0.00002 0.00001 0.00003 3.12898 D100 -0.00822 0.00000 0.00001 0.00001 0.00002 -0.00820 D101 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00134 D102 -3.14047 0.00000 -0.00001 0.00003 0.00002 -3.14045 D103 3.13585 0.00000 0.00001 0.00000 0.00002 3.13587 D104 -0.00327 0.00000 0.00000 0.00003 0.00003 -0.00325 D105 0.00283 -0.00000 -0.00001 -0.00001 -0.00002 0.00282 D106 -3.14009 -0.00000 -0.00001 -0.00000 -0.00001 -3.14010 D107 -3.14123 -0.00000 0.00000 -0.00003 -0.00003 -3.14126 D108 -0.00096 -0.00000 -0.00000 -0.00002 -0.00002 -0.00098 D109 0.00073 0.00000 -0.00000 0.00001 0.00000 0.00074 D110 3.14092 0.00000 -0.00000 0.00001 0.00001 3.14092 D111 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003203 0.000006 NO RMS Displacement 0.000543 0.000004 NO Predicted change in Energy=-1.957565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612439 5.315239 7.281480 2 9 0 -1.115470 7.946246 3.831207 3 9 0 3.889291 9.618253 3.864790 4 8 0 3.104813 5.629046 4.901003 5 1 0 3.256568 5.388264 3.965394 6 7 0 5.277152 7.434625 0.956633 7 7 0 4.368860 6.034703 2.467571 8 7 0 4.958003 7.079016 3.088873 9 7 0 2.047255 7.544621 8.477790 10 7 0 -0.368259 9.397860 15.460342 11 6 0 4.583332 6.294423 1.190283 12 6 0 5.490960 7.902640 2.174085 13 6 0 4.934216 7.174068 4.540283 14 6 0 3.530614 6.931482 5.060433 15 6 0 2.416005 8.011464 4.920589 16 6 0 1.057856 7.521628 4.582202 17 6 0 0.114467 8.378129 4.147325 18 6 0 0.348793 9.809098 4.259001 19 6 0 1.637947 10.186913 4.203019 20 6 0 2.662142 9.350730 4.358613 21 6 0 3.062640 7.583772 6.292866 22 6 0 2.279421 6.924676 7.358576 23 6 0 0.980381 5.534019 8.859957 24 6 0 1.311166 6.769111 9.346615 25 6 0 0.950124 7.317798 10.667433 26 6 0 0.333629 6.521848 11.641999 27 6 0 -0.009025 7.052161 12.875491 28 6 0 0.268233 8.396500 13.151315 29 6 0 0.888797 9.200753 12.189488 30 6 0 1.225768 8.659980 10.957652 31 6 0 -0.084146 8.951244 14.430501 32 1 0 4.226406 5.639015 0.409185 33 1 0 6.008493 8.813203 2.439035 34 1 0 0.825842 6.470466 4.700615 35 1 0 -0.476531 10.446585 4.570661 36 1 0 3.690158 8.375715 6.689555 37 1 0 0.404879 4.750944 9.331372 38 1 0 0.124793 5.476195 11.443712 39 1 0 -0.485293 6.432952 13.627139 40 1 0 1.101786 10.240652 12.410410 41 1 0 1.706131 9.273100 10.204535 42 1 0 5.317549 8.151617 4.822021 43 1 0 5.576817 6.395245 4.959949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125238 0.000000 3 F 5.947584 5.276777 0.000000 4 O 2.827070 4.932004 4.195583 0.000000 5 H 3.702015 5.067148 4.278232 0.977941 0.000000 6 N 7.610887 7.027841 3.892527 4.851518 4.162090 7 N 5.593675 5.965850 3.876085 2.771996 1.974475 8 N 5.646385 6.179824 2.862153 2.969940 2.553784 9 N 2.567171 5.635145 5.382640 4.193002 5.145292 10 N 9.353328 11.743180 12.354438 11.737369 12.702364 11 C 6.847458 6.494563 4.322329 4.049467 3.206660 12 C 6.915421 6.811231 2.892603 4.277734 3.810955 13 C 4.690801 6.139849 2.742663 2.421555 2.516763 14 C 3.350326 4.911908 2.962592 1.379516 1.911997 15 C 3.672758 3.696258 2.422201 2.480072 2.915496 16 C 3.530130 2.338299 3.595489 2.805981 3.125064 17 C 4.631213 1.341342 3.983345 4.131302 4.341104 18 C 5.561200 2.407756 3.567486 5.047836 5.299540 19 C 5.762880 3.569333 2.346556 4.838702 5.069855 20 C 5.092172 4.064614 1.349565 3.786962 4.026052 21 C 2.868219 4.862896 3.273839 2.400003 3.205462 22 C 1.743874 5.001122 4.696124 2.898206 3.850852 23 C 1.714337 5.958167 7.077741 4.493947 5.399909 24 C 2.543480 6.139539 6.694382 4.927513 5.886329 25 C 3.989183 7.169073 7.759301 6.383282 7.345754 26 C 4.701636 8.070766 9.094802 7.342859 8.292095 27 C 6.077747 9.155473 10.147632 8.678347 9.634442 28 C 6.764319 9.433015 10.042126 9.152739 10.117350 29 C 6.301541 8.686295 8.858773 8.413670 9.368945 30 C 4.985082 7.535053 7.636840 7.028540 7.982477 31 C 8.198013 10.696666 11.307844 10.583846 11.548751 32 H 7.359762 6.750496 5.281022 4.629740 3.694602 33 H 7.416894 7.310309 2.678040 4.963014 4.651137 34 H 2.934987 2.588916 4.471229 2.437592 2.760460 35 H 6.167904 2.684535 4.499422 6.011974 6.315772 36 H 3.746172 5.607910 3.092386 3.329526 4.066192 37 H 2.445135 6.540125 8.106500 5.262022 6.109994 38 H 4.423028 8.098743 9.421685 7.191031 8.108082 39 H 6.776219 9.932143 11.161836 9.469983 10.413559 40 H 7.129263 9.153319 9.010282 9.037159 9.975322 41 H 4.921147 7.095159 6.713991 6.585051 7.511503 42 H 5.274639 6.512113 2.259919 3.356457 3.552122 43 H 4.719345 6.961779 3.799328 2.588695 2.717850 6 7 8 9 10 6 N 0.000000 7 N 2.251157 0.000000 8 N 2.185122 1.350442 0.000000 9 N 8.186094 6.617585 6.142448 0.000000 10 N 15.687018 14.232470 13.667456 7.617430 0.000000 11 C 1.355005 1.320953 2.088206 7.816805 15.420251 12 C 1.321719 2.198734 1.341356 7.191938 14.597628 13 C 3.609438 2.431854 1.454714 4.896510 12.341360 14 C 4.488287 2.868763 2.438495 3.775529 11.377273 15 C 4.922586 3.706551 3.269006 3.606605 10.989113 16 C 5.563701 4.200637 4.199653 4.019333 11.130498 17 C 6.141989 5.139365 5.125218 4.814907 11.369135 18 C 6.390029 5.797949 5.483372 5.080434 11.231800 19 C 5.599814 5.264077 4.682214 5.042113 11.461884 20 C 4.699276 4.181501 3.470433 4.539574 11.507995 21 C 5.779419 4.328822 3.756694 2.409654 9.955129 22 C 7.087405 5.392563 5.042717 1.300336 8.874991 23 C 9.194404 7.252246 7.177319 2.307985 7.766156 24 C 9.303964 7.563735 7.249469 1.377716 6.863559 25 C 10.631860 8.976181 8.576403 2.459610 5.388577 26 C 11.808836 10.034466 9.739160 3.740962 4.831546 27 C 13.044122 11.336926 10.974971 4.879609 3.508961 28 C 13.218348 11.684845 11.179555 5.072717 2.596045 29 C 12.188269 10.800480 10.192223 4.226287 3.509633 30 C 10.859815 9.426164 8.851368 2.840525 4.833178 31 C 14.580424 13.093783 12.552332 6.477362 1.157912 32 H 2.151274 2.100908 3.128827 8.572189 16.179530 33 H 2.152407 3.226341 2.129137 7.332616 14.510659 34 H 5.895860 4.210624 4.476919 4.112506 11.214599 35 H 7.432225 6.882260 6.562803 5.482385 10.940599 36 H 6.022508 4.875051 4.031597 2.566638 9.718139 37 H 10.053727 8.029505 8.069675 3.351214 7.730190 38 H 11.847408 9.944604 9.784289 4.095234 5.635234 39 H 13.955316 12.176098 11.878633 5.845118 3.487838 40 H 12.509855 11.279354 10.571538 4.860864 3.489042 41 H 10.082453 8.799883 8.125351 2.466911 5.651740 42 H 3.931531 3.305264 2.069674 4.942460 12.126640 43 H 4.146884 2.793044 2.086000 5.114106 12.434544 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481292 2.537651 0.000000 14 C 4.061049 3.621755 1.516411 0.000000 15 C 4.643352 4.124376 2.680905 1.558291 0.000000 16 C 5.043820 5.059309 3.892136 2.586795 1.482907 17 C 5.749494 5.746864 4.983388 3.820552 2.455495 18 C 6.300896 5.867140 5.296094 4.364282 2.818253 19 C 5.736144 4.917335 4.478434 3.862018 2.419269 20 C 4.803154 3.856337 3.151695 2.664500 1.473104 21 C 5.478255 4.791948 2.596575 1.470841 1.576135 22 C 6.614609 6.176515 3.879808 2.616675 2.672741 23 C 8.507841 8.405746 6.081295 4.784660 4.870048 24 C 8.801031 8.378589 6.032521 4.829458 4.727983 25 C 10.201170 9.648740 7.309967 6.184385 5.971281 26 C 11.284948 10.869500 8.486763 7.328405 7.192537 27 C 12.578076 12.062058 9.691552 8.580136 8.371470 28 C 12.888176 12.166362 9.869934 8.846003 8.515047 29 C 11.961557 11.098347 8.887249 7.934243 7.522212 30 C 10.595782 9.793696 7.559308 6.563323 6.187356 31 C 14.288016 13.505595 11.232039 10.244222 9.877872 32 H 1.080310 3.136553 4.463558 4.877367 5.409143 33 H 3.151939 1.080354 2.873339 4.068475 4.439242 34 H 5.145110 5.495253 4.171271 2.767273 2.225237 35 H 7.366791 6.915647 6.323486 5.352854 3.797239 36 H 5.947397 4.884277 2.758805 2.182957 2.210291 37 H 9.280039 9.328889 7.024312 5.724149 5.842142 38 H 11.210748 10.982230 8.583161 7.379955 7.363992 39 H 13.430768 13.001847 10.606191 9.474412 9.311995 40 H 12.392947 11.380400 9.275255 8.418550 7.924259 41 H 9.920057 8.982829 6.849103 5.939166 5.478662 42 H 4.144606 2.665263 1.087163 2.176857 2.906599 43 H 3.899686 3.168698 1.093444 2.117686 3.550274 16 17 18 19 20 16 C 0.000000 17 C 1.346363 0.000000 18 C 2.416557 1.454322 0.000000 19 C 2.753912 2.365543 1.344544 0.000000 20 C 2.443223 2.735186 2.360426 1.331311 0.000000 21 C 2.636170 3.731766 4.056310 3.629540 2.650260 22 C 3.091411 4.136626 4.653448 4.583800 3.877111 23 C 4.717603 5.572043 6.312210 6.615806 6.136587 24 C 4.830122 5.572580 6.004290 6.184234 5.776683 25 C 6.089597 6.658411 6.901897 7.105883 6.845804 26 C 7.166924 7.724244 8.081763 8.394783 8.153052 27 C 8.374800 8.829174 9.053874 9.367548 9.217146 28 C 8.649774 9.005321 9.004175 9.227876 9.162585 29 C 7.792229 8.121125 7.972096 8.081920 8.030558 30 C 6.478457 6.906155 6.852845 6.937326 6.788787 31 C 10.016833 10.301048 10.216788 10.444801 10.447230 32 H 5.567586 6.195521 6.873613 6.463488 5.641075 33 H 5.547084 6.151999 6.027959 4.909215 3.895097 34 H 1.082956 2.109824 3.401332 3.836548 3.432912 35 H 3.303006 2.192488 1.088431 2.161853 3.331236 36 H 3.478421 4.387311 4.373431 3.697955 2.727776 37 H 5.536938 6.333652 7.163589 7.574314 7.140140 38 H 7.220438 7.852298 8.393110 8.769729 8.464562 39 H 9.239990 9.695890 9.992801 10.364093 10.213979 40 H 8.287090 8.527741 8.197482 8.225061 8.249735 41 H 5.924402 6.326465 6.122013 6.071071 5.924086 42 H 4.312700 5.251531 5.268090 4.250301 2.950221 43 H 4.672519 5.867661 6.283148 5.519455 4.194261 21 22 23 24 25 21 C 0.000000 22 C 1.477693 0.000000 23 C 3.889376 2.423959 0.000000 24 C 3.613408 2.216758 1.368104 0.000000 25 C 4.865214 3.587494 2.539636 1.475117 0.000000 26 C 6.098229 4.721873 3.022226 2.507090 1.401207 27 C 7.283453 5.974077 4.405473 3.778358 2.421993 28 C 7.450340 6.306106 5.207370 4.267534 2.792533 29 C 6.489251 5.518340 4.953695 3.764731 2.421968 30 C 5.127626 4.132168 3.772555 2.485582 1.400593 31 C 8.831384 7.726936 6.621299 5.705654 4.230666 32 H 6.305088 7.330601 9.053356 9.468548 10.898807 33 H 5.004155 6.455571 8.789949 8.599875 9.773938 34 H 2.962766 3.063324 4.266256 4.680817 6.027963 35 H 4.866973 5.269875 6.682362 6.287243 6.999664 36 H 1.085502 2.131497 4.486510 3.911617 4.944743 37 H 4.931645 3.482950 1.080111 2.212371 2.944671 38 H 6.293174 4.840337 2.722346 2.734397 2.162240 39 H 8.228231 6.868793 5.067771 4.654369 3.406352 40 H 6.951857 6.156586 5.896851 4.634898 3.406471 41 H 4.471588 3.734065 4.039224 2.676188 2.146865 42 H 2.751444 4.143635 6.478253 6.199546 7.344283 43 H 3.083885 4.111755 6.089253 6.130122 7.404915 26 27 28 29 30 26 C 0.000000 27 C 1.385694 0.000000 28 C 2.407619 1.400070 0.000000 29 C 2.790069 2.427577 1.398940 0.000000 30 C 2.415751 2.790681 2.407998 1.386869 0.000000 31 C 3.721860 2.455649 1.438133 2.455811 3.723088 32 H 11.920957 13.241777 13.624710 12.751515 11.375421 33 H 11.052100 12.175032 12.160476 11.019656 9.770607 34 H 6.959003 8.237959 8.685324 7.971301 6.641116 35 H 8.127960 8.983923 8.853539 7.839818 6.847148 36 H 6.263370 7.328134 7.311931 6.227164 4.936666 37 H 2.912073 4.245903 5.282112 5.310725 4.312680 38 H 1.084583 2.133440 3.385950 3.874559 3.403658 39 H 2.149260 1.084079 2.156324 3.408179 3.874732 40 H 3.874277 3.408324 2.155145 1.084233 2.150442 41 H 3.394032 3.874060 3.394038 2.147861 1.083444 42 H 8.602772 9.718002 9.743341 8.659913 7.392365 43 H 8.494518 9.710252 9.964164 9.061713 7.748103 31 32 33 34 35 31 C 0.000000 32 H 15.038251 0.000000 33 H 13.451191 4.167925 0.000000 34 H 10.082311 5.538188 6.120706 0.000000 35 H 9.980303 7.908744 7.019067 4.185998 0.000000 36 H 8.631271 6.871691 4.861378 3.973684 5.112681 37 H 6.624407 9.746700 9.767638 4.957608 7.475398 38 H 4.586995 11.773298 11.262227 6.851963 8.503247 39 H 2.673594 14.055061 13.153270 9.022378 9.906015 40 H 2.673906 13.227536 11.204540 8.586698 7.999698 41 H 4.600812 10.747429 8.889590 6.238814 6.154805 42 H 11.051723 5.193927 2.567824 4.797545 6.237100 43 H 11.325678 4.806760 3.519640 4.758643 7.294376 36 37 38 39 40 36 H 0.000000 37 H 5.559786 0.000000 38 H 6.612190 2.250871 0.000000 39 H 8.326992 4.698422 2.460679 0.000000 40 H 6.550255 6.332697 4.958737 4.300911 0.000000 41 H 4.134821 4.785976 4.295658 4.958125 2.483400 42 H 2.487228 7.485529 8.830028 10.684422 8.928627 43 H 3.236245 6.968645 8.521057 10.576899 9.503812 41 42 43 41 H 0.000000 42 H 6.578109 0.000000 43 H 7.125303 1.780754 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270256 0.0637342 0.0618224 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7345956099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000104 0.000082 -0.000075 Rot= 1.000000 -0.000002 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3270 1798. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117491 A.U. after 6 cycles NFock= 6 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 -0.000007787 0.000001428 -0.000001061 2 9 0.000009777 0.000008310 0.000001958 3 9 0.000009434 0.000001469 -0.000003396 4 8 -0.000003442 -0.000006150 -0.000007703 5 1 0.000000777 0.000003533 0.000008051 6 7 0.000016850 0.000001808 0.000007295 7 7 -0.000006820 -0.000005049 -0.000004563 8 7 0.000009668 0.000007746 0.000005776 9 7 0.000002098 0.000004230 -0.000003852 10 7 0.000012937 -0.000004830 0.000013015 11 6 -0.000007491 0.000003145 0.000001778 12 6 -0.000015177 0.000014911 -0.000019625 13 6 0.000013199 -0.000001684 -0.000004175 14 6 -0.000012897 0.000007961 0.000008268 15 6 0.000011105 -0.000001778 -0.000018462 16 6 0.000005901 0.000004377 0.000003092 17 6 -0.000020836 -0.000010554 -0.000001898 18 6 0.000000974 0.000002675 0.000004171 19 6 0.000007137 0.000014859 -0.000001025 20 6 -0.000017771 -0.000015183 0.000012070 21 6 0.000006587 -0.000000710 0.000001182 22 6 0.000006807 0.000005783 -0.000000906 23 6 0.000002471 -0.000011246 -0.000001057 24 6 -0.000004330 -0.000003523 0.000002049 25 6 -0.000001139 -0.000008285 -0.000002635 26 6 -0.000004346 -0.000007220 0.000004044 27 6 -0.000000210 -0.000012170 -0.000000310 28 6 0.000011320 0.000000205 0.000012289 29 6 0.000006358 0.000000038 -0.000007543 30 6 0.000001052 0.000014200 0.000007892 31 6 -0.000023111 -0.000003281 -0.000025185 32 1 -0.000000350 0.000002226 0.000002797 33 1 -0.000000744 -0.000000873 0.000002954 34 1 0.000001280 0.000001910 0.000000061 35 1 -0.000003757 -0.000002257 -0.000000138 36 1 -0.000002134 -0.000002627 0.000000680 37 1 0.000001636 0.000001147 0.000001027 38 1 0.000000048 0.000000558 0.000000172 39 1 0.000001199 -0.000003444 -0.000001380 40 1 0.000000807 -0.000002555 0.000000880 41 1 -0.000001444 -0.000002587 0.000003161 42 1 0.000000361 -0.000000526 0.000000630 43 1 -0.000006002 0.000004015 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025185 RMS 0.000007674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027689 RMS 0.000003870 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.81D-09 DEPred=-1.96D-08 R= 5.01D-01 Trust test= 5.01D-01 RLast= 2.36D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00299 0.00974 0.01081 0.01144 Eigenvalues --- 0.01328 0.01447 0.01542 0.01713 0.01786 Eigenvalues --- 0.01796 0.01825 0.01873 0.02038 0.02081 Eigenvalues --- 0.02091 0.02124 0.02148 0.02152 0.02182 Eigenvalues --- 0.02182 0.02206 0.02212 0.02215 0.02264 Eigenvalues --- 0.02341 0.02395 0.02436 0.02516 0.02526 Eigenvalues --- 0.02548 0.02628 0.02932 0.03382 0.03724 Eigenvalues --- 0.04707 0.05257 0.05753 0.05976 0.06937 Eigenvalues --- 0.08287 0.09022 0.09204 0.11024 0.12470 Eigenvalues --- 0.12826 0.15515 0.15807 0.15977 0.15983 Eigenvalues --- 0.16000 0.16000 0.16007 0.16049 0.16234 Eigenvalues --- 0.16328 0.17639 0.17937 0.20379 0.21094 Eigenvalues --- 0.21987 0.22347 0.22825 0.23277 0.23448 Eigenvalues --- 0.23659 0.24118 0.24304 0.24655 0.24694 Eigenvalues --- 0.25000 0.25146 0.26024 0.26162 0.27122 Eigenvalues --- 0.29427 0.30266 0.30562 0.31087 0.32880 Eigenvalues --- 0.33404 0.33777 0.34351 0.34576 0.34932 Eigenvalues --- 0.35000 0.35147 0.35223 0.35299 0.35407 Eigenvalues --- 0.35434 0.35495 0.35581 0.35682 0.35804 Eigenvalues --- 0.35945 0.35989 0.37196 0.40222 0.41925 Eigenvalues --- 0.42486 0.43091 0.44209 0.45745 0.46452 Eigenvalues --- 0.46969 0.47795 0.48009 0.48634 0.50143 Eigenvalues --- 0.50985 0.51416 0.52089 0.52774 0.54563 Eigenvalues --- 0.55427 0.56673 0.57734 0.59186 0.61417 Eigenvalues --- 0.64116 0.67833 1.30407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.67892853D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97650 0.15393 -0.13043 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019871 RMS(Int)= 0.00000002 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 3.29544 0.00000 -0.00001 0.00001 -0.00000 3.29544 R2 3.23963 -0.00000 0.00000 -0.00000 -0.00000 3.23963 R3 2.53477 -0.00001 0.00001 -0.00002 -0.00001 2.53476 R4 2.55031 0.00001 -0.00000 0.00002 0.00002 2.55033 R5 1.84804 -0.00001 0.00001 0.00000 0.00001 1.84805 R6 2.60691 0.00001 -0.00001 0.00000 -0.00000 2.60690 R7 2.56059 0.00001 -0.00000 0.00000 -0.00000 2.56058 R8 2.49769 -0.00001 -0.00000 -0.00001 -0.00001 2.49768 R9 2.55197 0.00001 0.00000 0.00001 0.00001 2.55198 R10 2.49624 -0.00000 0.00000 -0.00000 0.00000 2.49624 R11 2.53480 0.00001 0.00000 0.00001 0.00001 2.53481 R12 2.74901 -0.00000 -0.00000 -0.00000 -0.00001 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60351 0.00001 -0.00000 0.00001 0.00001 2.60351 R15 2.18814 0.00001 -0.00000 0.00000 0.00000 2.18814 R16 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86560 0.00001 -0.00000 0.00002 0.00001 2.86562 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06631 -0.00001 0.00000 -0.00001 -0.00001 2.06630 R21 2.94474 -0.00001 0.00003 -0.00003 -0.00001 2.94474 R22 2.77949 -0.00000 -0.00000 -0.00001 -0.00001 2.77948 R23 2.80229 -0.00000 -0.00000 -0.00000 -0.00001 2.80228 R24 2.78376 -0.00001 -0.00000 -0.00002 -0.00002 2.78374 R25 2.97846 0.00000 -0.00001 0.00003 0.00002 2.97848 R26 2.54426 0.00000 0.00000 0.00000 0.00001 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74827 0.00000 -0.00001 0.00001 -0.00000 2.74827 R29 2.54082 0.00001 0.00000 0.00000 0.00001 2.54083 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51581 0.00000 0.00000 0.00000 0.00001 2.51582 R32 2.79244 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58534 0.00000 -0.00000 0.00000 0.00000 2.58534 R35 2.04111 -0.00000 0.00000 -0.00000 0.00000 2.04112 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64790 0.00000 -0.00000 0.00001 0.00000 2.64790 R38 2.64674 0.00001 -0.00000 0.00002 0.00002 2.64675 R39 2.61858 -0.00001 -0.00000 -0.00001 -0.00001 2.61857 R40 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R41 2.64575 0.00001 -0.00000 0.00001 0.00001 2.64576 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64361 0.00000 -0.00000 0.00001 0.00000 2.64362 R44 2.71768 -0.00001 0.00000 -0.00002 -0.00001 2.71767 R45 2.62080 -0.00001 0.00000 -0.00002 -0.00001 2.62079 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 A1 1.55332 0.00000 0.00000 0.00001 0.00001 1.55334 A2 1.87038 -0.00000 0.00000 0.00000 0.00001 1.87039 A3 1.79462 0.00000 0.00001 0.00002 0.00002 1.79464 A4 1.79465 -0.00000 -0.00000 0.00001 0.00001 1.79466 A5 1.91177 0.00000 0.00000 -0.00001 -0.00001 1.91176 A6 2.09720 -0.00001 -0.00000 -0.00002 -0.00002 2.09717 A7 2.27420 0.00001 -0.00000 0.00003 0.00003 2.27423 A8 1.94961 -0.00000 0.00000 -0.00000 0.00000 1.94961 A9 1.99909 0.00000 -0.00000 -0.00001 -0.00002 1.99907 A10 2.15917 0.00000 -0.00000 0.00002 0.00002 2.15919 A11 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A12 1.92462 -0.00000 -0.00001 -0.00000 -0.00001 1.92461 A13 2.21659 0.00000 -0.00000 0.00001 0.00001 2.21660 A14 2.14195 -0.00000 0.00001 -0.00001 -0.00000 2.14195 A15 1.92508 -0.00000 -0.00000 -0.00001 -0.00001 1.92507 A16 1.88762 0.00000 0.00000 0.00001 0.00001 1.88763 A17 1.90369 0.00000 -0.00000 0.00001 0.00001 1.90370 A18 1.96202 0.00000 0.00001 0.00000 0.00001 1.96203 A19 1.87378 -0.00000 0.00000 -0.00002 -0.00001 1.87377 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97914 0.00000 -0.00000 0.00001 0.00001 1.97915 A22 2.00775 -0.00000 -0.00001 -0.00000 -0.00001 2.00774 A23 2.00131 -0.00000 0.00000 0.00000 0.00001 2.00131 A24 2.11813 -0.00000 0.00001 -0.00002 -0.00001 2.11812 A25 2.10711 -0.00000 0.00000 -0.00001 -0.00001 2.10710 A26 2.03381 0.00000 -0.00002 0.00002 0.00000 2.03382 A27 2.14696 0.00000 -0.00001 0.00002 0.00001 2.14697 A28 1.94581 0.00000 0.00001 -0.00000 0.00000 1.94581 A29 2.07692 -0.00000 0.00001 -0.00002 -0.00001 2.07691 A30 2.10633 0.00000 0.00001 -0.00001 -0.00001 2.10632 A31 2.10054 0.00000 -0.00000 -0.00000 -0.00000 2.10054 A32 2.08506 -0.00000 0.00001 -0.00000 0.00000 2.08506 A33 2.09749 0.00000 -0.00000 0.00001 0.00000 2.09750 A34 2.11040 0.00001 -0.00001 0.00002 0.00002 2.11041 A35 2.07447 -0.00000 -0.00000 -0.00001 -0.00001 2.07446 A36 2.08087 -0.00000 0.00001 -0.00001 0.00000 2.08087 A37 2.01283 0.00000 0.00001 0.00001 0.00002 2.01284 A38 2.06701 -0.00001 0.00000 -0.00002 -0.00002 2.06699 A39 2.18264 0.00000 -0.00001 0.00002 0.00001 2.18265 A40 2.16068 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-0.00001 -0.00001 2.11666 A59 2.08727 0.00000 -0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 -0.00000 0.00001 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A63 2.07613 -0.00000 0.00000 0.00000 0.00000 2.07613 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09307 0.00000 -0.00000 0.00000 -0.00000 2.09307 A67 2.09950 0.00000 -0.00000 0.00001 0.00000 2.09950 A68 2.09104 -0.00000 0.00000 -0.00001 -0.00000 2.09104 A69 2.09264 -0.00000 0.00000 -0.00000 0.00000 2.09264 A70 2.08782 -0.00000 0.00000 -0.00000 0.00000 2.08782 A71 2.09260 0.00000 -0.00000 0.00000 -0.00000 2.09260 A72 2.10277 0.00000 -0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 -0.00000 -0.00000 -0.00000 2.10585 A74 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A75 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14146 0.00000 -0.00001 -0.00002 -0.00002 3.14144 A77 3.14119 0.00003 0.00003 0.00050 0.00053 3.14172 D1 0.00932 -0.00000 -0.00001 -0.00004 -0.00005 0.00927 D2 3.13856 -0.00000 -0.00000 -0.00004 -0.00004 3.13852 D3 -0.01054 0.00000 0.00001 0.00005 0.00005 -0.01049 D4 3.12673 0.00000 0.00001 0.00003 0.00003 3.12676 D5 -0.89341 0.00000 0.00005 0.00008 0.00013 -0.89328 D6 1.65277 -0.00000 0.00005 0.00005 0.00010 1.65288 D7 2.87253 0.00000 0.00004 0.00008 0.00012 2.87265 D8 -0.00694 -0.00001 -0.00001 -0.00005 -0.00006 -0.00700 D9 3.13436 -0.00000 -0.00000 -0.00002 -0.00002 3.13434 D10 0.00582 0.00001 0.00002 0.00007 0.00009 0.00591 D11 -3.12952 -0.00000 0.00000 -0.00001 -0.00001 -3.12953 D12 -0.00112 0.00000 0.00001 0.00003 0.00005 -0.00107 D13 3.13393 0.00000 -0.00003 0.00003 0.00000 3.13393 D14 0.00509 0.00000 -0.00000 0.00001 0.00001 0.00510 D15 -3.13622 -0.00000 -0.00001 -0.00002 -0.00003 -3.13625 D16 -0.00316 -0.00001 -0.00002 -0.00007 -0.00009 -0.00325 D17 3.13250 0.00000 -0.00001 0.00001 0.00000 3.13250 D18 -3.13733 -0.00001 0.00003 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0.00003 0.00006 0.00009 2.64558 D73 2.73693 0.00000 0.00001 -0.00005 -0.00004 2.73689 D74 -0.25394 -0.00000 0.00000 -0.00005 -0.00004 -0.25399 D75 -0.12640 -0.00000 -0.00004 -0.00011 -0.00016 -0.12656 D76 3.00215 0.00000 -0.00003 -0.00011 -0.00014 3.00200 D77 1.19209 -0.00000 -0.00002 -0.00014 -0.00016 1.19193 D78 -1.96254 -0.00000 -0.00001 -0.00013 -0.00015 -1.96269 D79 -2.74164 -0.00000 -0.00003 -0.00011 -0.00014 -2.74178 D80 0.38691 -0.00000 -0.00002 -0.00011 -0.00013 0.38679 D81 0.01014 -0.00000 -0.00001 -0.00004 -0.00005 0.01009 D82 -3.13929 -0.00000 -0.00000 -0.00002 -0.00002 -3.13931 D83 -3.12666 -0.00000 -0.00001 -0.00002 -0.00003 -3.12669 D84 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D85 -3.01654 -0.00000 -0.00003 -0.00005 -0.00007 -3.01662 D86 0.12593 -0.00000 -0.00002 -0.00005 -0.00007 0.12586 D87 0.13322 -0.00000 -0.00003 -0.00007 -0.00010 0.13312 D88 -3.00749 -0.00000 -0.00003 -0.00007 -0.00010 -3.00759 D89 -3.13353 -0.00000 -0.00000 -0.00000 -0.00000 -3.13353 D90 0.01709 -0.00000 -0.00000 -0.00001 -0.00001 0.01707 D91 0.00719 -0.00000 -0.00000 -0.00000 -0.00001 0.00718 D92 -3.12538 -0.00000 -0.00000 -0.00001 -0.00001 -3.12540 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D95 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13731 D97 -0.00371 0.00000 0.00000 0.00001 0.00001 -0.00370 D98 -3.14089 -0.00000 0.00000 -0.00001 -0.00001 -3.14090 D99 3.12898 0.00000 0.00000 0.00001 0.00002 3.12900 D100 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D101 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00135 D102 -3.14045 -0.00000 -0.00000 -0.00002 -0.00002 -3.14047 D103 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D104 -0.00325 -0.00000 -0.00000 -0.00001 -0.00001 -0.00325 D105 0.00282 0.00000 -0.00000 0.00001 0.00001 0.00283 D106 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D107 -3.14126 0.00000 0.00000 0.00002 0.00002 -3.14123 D108 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D109 0.00074 -0.00000 -0.00000 -0.00001 -0.00001 0.00073 D110 3.14092 -0.00000 -0.00000 -0.00001 -0.00001 3.14092 D111 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13952 D112 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001144 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-1.317623D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612191 5.315416 7.281374 2 9 0 -1.115478 7.946184 3.830985 3 9 0 3.889229 9.618285 3.864684 4 8 0 3.104819 5.629117 4.901041 5 1 0 3.256731 5.388267 3.965471 6 7 0 5.277210 7.434465 0.956703 7 7 0 4.369088 6.034567 2.467746 8 7 0 4.958064 7.079032 3.088966 9 7 0 2.047171 7.544707 8.477778 10 7 0 -0.367654 9.397539 15.460667 11 6 0 4.583545 6.294189 1.190435 12 6 0 5.490868 7.902677 2.174099 13 6 0 4.934209 7.174186 4.540365 14 6 0 3.530583 6.931565 5.060456 15 6 0 2.415952 8.011506 4.920494 16 6 0 1.057834 7.521620 4.582075 17 6 0 0.114435 8.378086 4.147141 18 6 0 0.348721 9.809064 4.258779 19 6 0 1.637868 10.186929 4.202858 20 6 0 2.662067 9.350754 4.358495 21 6 0 3.062529 7.583889 6.292835 22 6 0 2.279288 6.924801 7.358532 23 6 0 0.980229 5.534122 8.859899 24 6 0 1.311068 6.769188 9.346589 25 6 0 0.950091 7.317824 10.667446 26 6 0 0.333506 6.521869 11.641953 27 6 0 -0.009082 7.052128 12.875481 28 6 0 0.268325 8.396422 13.151401 29 6 0 0.888984 9.200677 12.189633 30 6 0 1.225889 8.659962 10.957762 31 6 0 -0.084011 8.951112 14.430614 32 1 0 4.226755 5.638632 0.409401 33 1 0 6.008251 8.813348 2.438970 34 1 0 0.825840 6.470458 4.700525 35 1 0 -0.476662 10.446532 4.570327 36 1 0 3.690003 8.375859 6.689535 37 1 0 0.404726 4.751046 9.331313 38 1 0 0.124539 5.476258 11.443585 39 1 0 -0.485425 6.432919 13.627083 40 1 0 1.102087 10.240538 12.410633 41 1 0 1.706318 9.273081 10.204688 42 1 0 5.317489 8.151766 4.822065 43 1 0 5.576809 6.395413 4.960118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125066 0.000000 3 F 5.947550 5.276756 0.000000 4 O 2.827071 4.932010 4.195568 0.000000 5 H 3.702031 5.067272 4.278232 0.977946 0.000000 6 N 7.610794 7.027789 3.892546 4.851429 4.161964 7 N 5.593628 5.966001 3.876175 2.771947 1.974392 8 N 5.646369 6.179843 2.862159 2.969913 2.553719 9 N 2.567164 5.635265 5.382707 4.192988 5.145307 10 N 9.353307 11.743729 12.354619 11.737324 12.702361 11 C 6.847370 6.494649 4.322418 4.049388 3.206549 12 C 6.915367 6.811092 2.892513 4.277676 3.810858 13 C 4.690837 6.139863 2.742654 2.421568 2.516733 14 C 3.350320 4.911918 2.962594 1.379514 1.912004 15 C 3.672695 3.696255 2.422193 2.480059 2.915538 16 C 3.529994 2.338306 3.595477 2.805967 3.125147 17 C 4.631051 1.341335 3.983334 4.131294 4.341203 18 C 5.561053 2.407740 3.567479 5.047824 5.299623 19 C 5.762774 3.569334 2.346560 4.838703 5.069934 20 C 5.092093 4.064595 1.349574 3.786946 4.026089 21 C 2.868215 4.862891 3.273854 2.400002 3.205479 22 C 1.743873 5.001124 4.696141 2.898199 3.850870 23 C 1.714337 5.958188 7.077771 4.493937 5.399922 24 C 2.543471 6.139652 6.694442 4.927495 5.886339 25 C 3.989173 7.169282 7.759396 6.383260 7.345764 26 C 4.701619 8.070901 9.094882 7.342825 8.292086 27 C 6.077724 9.155673 10.147732 8.678308 9.634430 28 C 6.764303 9.433333 10.042261 9.152710 10.117355 29 C 6.301531 8.686692 8.858931 8.413652 9.368967 30 C 4.985082 7.535411 7.636983 7.028532 7.982509 31 C 8.197989 10.697006 11.307990 10.583811 11.548751 32 H 7.359649 6.750667 5.281150 4.629650 3.694491 33 H 7.416855 7.310075 2.677842 4.962966 4.651048 34 H 2.934834 2.588935 4.471219 2.437582 2.760557 35 H 6.167774 2.684484 4.499437 6.011977 6.315863 36 H 3.746183 5.607903 3.092426 3.329526 4.066197 37 H 2.445145 6.540147 8.106528 5.262016 6.110011 38 H 4.423005 8.098756 9.421731 7.190988 8.108055 39 H 6.776196 9.932294 11.161926 9.469940 10.413539 40 H 7.129260 9.153798 9.010472 9.037152 9.975360 41 H 4.921152 7.095581 6.714158 6.585055 7.511551 42 H 5.274686 6.512110 2.259908 3.356471 3.552099 43 H 4.719409 6.961791 3.799316 2.588713 2.717799 6 7 8 9 10 6 N 0.000000 7 N 2.251144 0.000000 8 N 2.185116 1.350450 0.000000 9 N 8.186078 6.617575 6.142429 0.000000 10 N 15.687037 14.232439 13.667397 7.617422 0.000000 11 C 1.355003 1.320953 2.088220 7.816799 15.420269 12 C 1.321713 2.198739 1.341362 7.191908 14.597595 13 C 3.609436 2.431840 1.454710 4.896477 12.341234 14 C 4.488251 2.868770 2.438487 3.775519 11.377244 15 C 4.922541 3.706616 3.268996 3.606683 10.989304 16 C 5.563637 4.200728 4.199649 4.019430 11.130806 17 C 6.141951 5.139506 5.125233 4.815019 11.369590 18 C 6.390025 5.798101 5.483391 5.080550 11.232313 19 C 5.599855 5.264245 4.682251 5.042202 11.462266 20 C 4.699290 4.181620 3.470450 4.539646 11.508242 21 C 5.779398 4.328833 3.756688 2.409660 9.955131 22 C 7.087362 5.392547 5.042699 1.300336 8.874984 23 C 9.194338 7.252202 7.177296 2.307994 7.766140 24 C 9.303927 7.563705 7.249443 1.377720 6.863548 25 C 10.631843 8.976156 8.576376 2.459616 5.388565 26 C 11.808794 10.034414 9.739125 3.740970 4.831530 27 C 13.044092 11.336876 10.974932 4.879611 3.508948 28 C 13.218356 11.684823 11.179524 5.072718 2.596039 29 C 12.188304 10.800485 10.192199 4.226287 3.509638 30 C 10.859844 9.426175 8.851351 2.840531 4.833173 31 C 14.580438 13.093759 12.552297 6.477358 1.157912 32 H 2.151282 2.100906 3.128839 8.572189 16.179574 33 H 2.152407 3.226346 2.129141 7.332584 14.510618 34 H 5.895779 4.210690 4.476914 4.112578 11.214852 35 H 7.432218 6.882410 6.562829 5.482563 10.941288 36 H 6.022525 4.875070 4.031605 2.566617 9.718085 37 H 10.053652 8.029454 8.069652 3.351222 7.730165 38 H 11.847332 9.944525 9.784247 4.095242 5.635215 39 H 13.955271 12.176034 11.878592 5.845123 3.487817 40 H 12.509925 11.279384 10.571526 4.860869 3.489053 41 H 10.082510 8.799920 8.125343 2.466917 5.651740 42 H 3.931560 3.305271 2.069680 4.942442 12.126527 43 H 4.146893 2.792977 2.085998 5.114015 12.434264 11 12 13 14 15 11 C 0.000000 12 C 2.092382 0.000000 13 C 3.481292 2.537673 0.000000 14 C 4.061039 3.621716 1.516418 0.000000 15 C 4.643380 4.124274 2.680899 1.558288 0.000000 16 C 5.043853 5.059184 3.892138 2.586794 1.482903 17 C 5.749582 5.746733 4.983395 3.820554 2.455492 18 C 6.301018 5.867015 5.296090 4.364279 2.818249 19 C 5.736299 4.917242 4.478437 3.862025 2.419273 20 C 4.803257 3.856245 3.151691 2.664496 1.473092 21 C 5.478257 4.791913 2.596573 1.470836 1.576146 22 C 6.614582 6.176473 3.879802 2.616666 2.672757 23 C 8.507777 8.405702 6.081294 4.784655 4.870076 24 C 8.800999 8.378552 6.032492 4.829447 4.728048 25 C 10.201155 9.648712 7.309921 6.184374 5.971382 26 C 11.284897 10.869465 8.486727 7.328388 7.192608 27 C 12.578036 12.062025 9.691500 8.580116 8.371559 28 C 12.888181 12.166342 9.869866 8.845989 8.515179 29 C 11.961598 11.098336 8.887171 7.934235 7.522376 30 C 10.595820 9.793684 7.559242 6.563321 6.187515 31 C 14.288025 13.505578 11.231964 10.244204 9.878008 32 H 1.080310 3.136565 4.463551 4.877361 5.409206 33 H 3.151950 1.080353 2.873374 4.068431 4.439090 34 H 5.145110 5.495140 4.171280 2.767274 2.225235 35 H 7.366907 6.915527 6.323502 5.352871 3.797261 36 H 5.947426 4.884278 2.758804 2.182957 2.210308 37 H 9.279962 9.328843 7.024314 5.724147 5.842170 38 H 11.210657 10.982183 8.583142 7.379931 7.364018 39 H 13.430708 13.001811 10.606147 9.474391 9.312068 40 H 12.393025 11.380405 9.275171 8.418551 7.924456 41 H 9.920131 8.982827 6.849029 5.939172 5.478855 42 H 4.144635 2.665300 1.087162 2.176868 2.906592 43 H 3.899658 3.168774 1.093441 2.117680 3.550259 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416560 1.454322 0.000000 19 C 2.753928 2.365558 1.344548 0.000000 20 C 2.443212 2.735175 2.360415 1.331313 0.000000 21 C 2.636168 3.731757 4.056297 3.629529 2.650255 22 C 3.091416 4.136624 4.653442 4.583795 3.877110 23 C 4.717621 5.572057 6.312229 6.615825 6.136603 24 C 4.830204 5.572679 6.004396 6.184313 5.776743 25 C 6.089736 6.658593 6.902097 7.106033 6.845913 26 C 7.167010 7.724361 8.081902 8.394890 8.153131 27 C 8.374921 8.829345 9.054075 9.367701 9.217253 28 C 8.649967 9.005593 9.004484 9.228108 9.162747 29 C 7.792476 8.121469 7.972482 8.082209 8.030758 30 C 6.478691 6.906471 6.853191 6.937585 6.788970 31 C 10.017034 10.301337 10.217121 10.445052 10.447403 32 H 5.567668 6.195683 6.873818 6.463719 5.641227 33 H 5.546899 6.151777 6.027722 4.908999 3.894910 34 H 1.082955 2.109828 3.401334 3.836563 3.432902 35 H 3.303018 2.192476 1.088432 2.161866 3.331250 36 H 3.478423 4.387306 4.373421 3.697944 2.727786 37 H 5.536956 6.333666 7.163608 7.574332 7.140155 38 H 7.220447 7.852312 8.393146 8.769761 8.464588 39 H 9.240080 9.696020 9.992961 10.364217 10.214068 40 H 8.287388 8.528159 8.197955 8.225419 8.249981 41 H 5.924687 6.326846 6.122433 6.071390 5.924311 42 H 4.312696 5.251525 5.268072 4.250284 2.950209 43 H 4.672515 5.867662 6.283135 5.519446 4.194247 21 22 23 24 25 21 C 0.000000 22 C 1.477692 0.000000 23 C 3.889388 2.423973 0.000000 24 C 3.613415 2.216763 1.368105 0.000000 25 C 4.865225 3.587499 2.539632 1.475117 0.000000 26 C 6.098239 4.721877 3.022205 2.507088 1.401209 27 C 7.283460 5.974075 4.405448 3.778350 2.421988 28 C 7.450350 6.306106 5.207356 4.267528 2.792527 29 C 6.489263 5.518342 4.953694 3.764730 2.421967 30 C 5.127643 4.132177 3.772566 2.485590 1.400601 31 C 8.831391 7.726931 6.621276 5.705642 4.230653 32 H 6.305097 7.330572 9.053274 9.468513 10.898794 33 H 5.004110 6.455529 8.789918 8.599844 9.773914 34 H 2.962762 3.063321 4.266258 4.680876 6.028069 35 H 4.866995 5.269908 6.682420 6.287410 6.999950 36 H 1.085501 2.131489 4.486516 3.911606 4.944728 37 H 4.931659 3.482966 1.080112 2.212371 2.944660 38 H 6.293180 4.840338 2.722312 2.734394 2.162242 39 H 8.228239 6.868793 5.067744 4.654363 3.406349 40 H 6.951876 6.156594 5.896857 4.634902 3.406474 41 H 4.471608 3.734076 4.039242 2.676198 2.146871 42 H 2.751453 4.143643 6.478271 6.199537 7.344257 43 H 3.083863 4.111725 6.089225 6.130039 7.404792 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400076 0.000000 29 C 2.790076 2.427586 1.398942 0.000000 30 C 2.415763 2.790687 2.407994 1.386862 0.000000 31 C 3.721851 2.455646 1.438127 2.455808 3.723078 32 H 11.920895 13.241731 13.624725 12.751579 11.375480 33 H 11.052082 12.175013 12.160458 11.019635 9.770584 34 H 6.959056 8.238042 8.685474 7.971501 6.641308 35 H 8.128177 8.984219 8.853970 7.840343 6.847615 36 H 6.263370 7.328125 7.311909 6.227127 4.936631 37 H 2.912035 4.245862 5.282087 5.310717 4.312687 38 H 1.084583 2.133436 3.385951 3.874566 3.403670 39 H 2.149256 1.084079 2.156329 3.408188 3.874738 40 H 3.874286 3.408334 2.155147 1.084235 2.150438 41 H 3.394041 3.874063 3.394034 2.147856 1.083442 42 H 8.602763 9.717977 9.743293 8.659846 7.392309 43 H 8.494418 9.710119 9.963992 9.061517 7.747929 31 32 33 34 35 31 C 0.000000 32 H 15.038273 0.000000 33 H 13.451176 4.167937 0.000000 34 H 10.082465 5.538222 6.120551 0.000000 35 H 9.980767 7.908941 7.018836 4.186004 0.000000 36 H 8.631245 6.871725 4.861375 3.973681 5.112712 37 H 6.624371 9.746601 9.767608 4.957611 7.475452 38 H 4.586987 11.773180 11.262207 6.851942 8.503337 39 H 2.673591 14.054987 13.153256 9.022432 9.906261 40 H 2.673905 13.227648 11.204525 8.586943 8.000331 41 H 4.600803 10.747534 8.889565 6.239050 6.155357 42 H 11.051668 5.193953 2.567875 4.797549 6.237108 43 H 11.325492 4.806703 3.519764 4.758648 7.294382 36 37 38 39 40 36 H 0.000000 37 H 5.559793 0.000000 38 H 6.612201 2.250806 0.000000 39 H 8.326992 4.698373 2.460676 0.000000 40 H 6.550214 6.332697 4.958745 4.300919 0.000000 41 H 4.134769 4.785992 4.295667 4.958129 2.483397 42 H 2.487242 7.485549 8.830039 10.684409 8.928547 43 H 3.236215 6.968624 8.520999 10.576785 9.503594 41 42 43 41 H 0.000000 42 H 6.578035 0.000000 43 H 7.125110 1.780752 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270216 0.0637333 0.0618221 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328598006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000238 0.000126 -0.000082 Rot= 1.000000 -0.000003 -0.000002 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2411 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117492 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 -0.000003508 -0.000004869 0.000000075 2 9 0.000005983 0.000004853 0.000001413 3 9 0.000004029 0.000001585 -0.000000949 4 8 -0.000001055 -0.000007717 -0.000007482 5 1 -0.000000095 0.000005158 0.000010435 6 7 0.000009279 0.000010517 -0.000003770 7 7 -0.000003085 -0.000004346 -0.000002725 8 7 0.000001801 0.000006712 -0.000002071 9 7 0.000001385 0.000003143 -0.000000527 10 7 -0.000004724 0.000000993 0.000005291 11 6 -0.000001656 0.000003031 0.000010152 12 6 -0.000006373 0.000002258 -0.000011870 13 6 0.000007132 -0.000001529 -0.000002569 14 6 -0.000010063 0.000008513 0.000004480 15 6 0.000009323 -0.000003330 -0.000014438 16 6 0.000001160 0.000006076 0.000002120 17 6 -0.000013165 -0.000008032 -0.000000655 18 6 0.000000606 0.000003241 0.000003362 19 6 0.000005557 0.000012716 -0.000002636 20 6 -0.000011607 -0.000009642 0.000009746 21 6 0.000004124 -0.000001594 0.000002496 22 6 0.000002021 0.000004984 -0.000000336 23 6 0.000000801 -0.000005112 -0.000005069 24 6 -0.000000812 -0.000002482 0.000002714 25 6 0.000000022 -0.000003762 -0.000002079 26 6 -0.000000608 -0.000006854 -0.000000638 27 6 -0.000002496 -0.000005550 0.000004165 28 6 -0.000003322 0.000000783 0.000001701 29 6 0.000002300 0.000002170 -0.000002360 30 6 0.000001799 0.000003874 0.000003687 31 6 0.000010168 -0.000013000 -0.000006716 32 1 -0.000000370 0.000003228 0.000001884 33 1 -0.000000829 -0.000000110 0.000002472 34 1 0.000001302 0.000001593 -0.000000930 35 1 -0.000001877 -0.000001830 0.000001038 36 1 -0.000001721 -0.000001409 0.000000169 37 1 0.000001424 0.000001050 -0.000000496 38 1 0.000000407 0.000000576 0.000000430 39 1 0.000000960 -0.000002786 -0.000001650 40 1 0.000000086 -0.000003453 0.000000663 41 1 -0.000000642 -0.000002233 0.000002152 42 1 -0.000000189 -0.000000358 0.000000567 43 1 -0.000003469 0.000002945 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014438 RMS 0.000004934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011909 RMS 0.000002490 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= -1.20D-08 DEPred=-1.32D-08 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.47D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00284 0.00945 0.01080 0.01145 Eigenvalues --- 0.01321 0.01449 0.01534 0.01706 0.01786 Eigenvalues --- 0.01795 0.01825 0.01873 0.02027 0.02091 Eigenvalues --- 0.02094 0.02143 0.02150 0.02157 0.02182 Eigenvalues --- 0.02183 0.02206 0.02212 0.02215 0.02330 Eigenvalues --- 0.02394 0.02402 0.02489 0.02516 0.02547 Eigenvalues --- 0.02601 0.02627 0.02931 0.03488 0.03916 Eigenvalues --- 0.04717 0.05726 0.05917 0.06576 0.06965 Eigenvalues --- 0.08368 0.09005 0.09192 0.10748 0.12449 Eigenvalues --- 0.12819 0.15195 0.15809 0.15981 0.15988 Eigenvalues --- 0.16000 0.16001 0.16007 0.16058 0.16108 Eigenvalues --- 0.16324 0.17323 0.17756 0.20376 0.21072 Eigenvalues --- 0.21997 0.22358 0.22776 0.23110 0.23437 Eigenvalues --- 0.23693 0.24066 0.24267 0.24640 0.24701 Eigenvalues --- 0.25000 0.25134 0.25908 0.26091 0.27167 Eigenvalues --- 0.29342 0.30109 0.30588 0.31131 0.33035 Eigenvalues --- 0.33391 0.34208 0.34372 0.34638 0.34936 Eigenvalues --- 0.35036 0.35176 0.35243 0.35292 0.35401 Eigenvalues --- 0.35438 0.35554 0.35595 0.35705 0.35803 Eigenvalues --- 0.35940 0.35995 0.38268 0.39984 0.41913 Eigenvalues --- 0.42498 0.43353 0.45193 0.45787 0.46449 Eigenvalues --- 0.47018 0.47733 0.47957 0.48647 0.50312 Eigenvalues --- 0.50927 0.51472 0.51763 0.52184 0.54819 Eigenvalues --- 0.55001 0.55562 0.57443 0.58521 0.61259 Eigenvalues --- 0.64226 0.69409 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.03856497D-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: 1.34507 -0.34507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013794 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 3.29544 0.00001 -0.00000 0.00001 0.00001 3.29545 R2 3.23963 -0.00000 -0.00000 -0.00001 -0.00001 3.23962 R3 2.53476 -0.00001 -0.00000 -0.00001 -0.00002 2.53474 R4 2.55033 0.00000 0.00001 0.00001 0.00001 2.55034 R5 1.84805 -0.00001 0.00000 -0.00001 -0.00001 1.84804 R6 2.60690 0.00000 -0.00000 0.00001 0.00001 2.60691 R7 2.56058 0.00001 -0.00000 0.00001 0.00001 2.56059 R8 2.49768 -0.00001 -0.00000 -0.00001 -0.00001 2.49767 R9 2.55198 -0.00000 0.00000 0.00000 0.00001 2.55199 R10 2.49624 -0.00000 0.00000 -0.00001 -0.00001 2.49623 R11 2.53481 0.00000 0.00000 0.00001 0.00001 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60351 0.00000 0.00000 0.00000 0.00001 2.60352 R15 2.18814 0.00001 0.00000 0.00000 0.00000 2.18814 R16 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86562 0.00001 0.00000 0.00001 0.00002 2.86563 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06630 -0.00000 -0.00000 -0.00001 -0.00001 2.06630 R21 2.94474 -0.00000 -0.00000 -0.00003 -0.00004 2.94470 R22 2.77948 -0.00000 -0.00000 -0.00000 -0.00001 2.77947 R23 2.80228 -0.00000 -0.00000 0.00000 0.00000 2.80228 R24 2.78374 -0.00001 -0.00001 -0.00001 -0.00002 2.78372 R25 2.97848 0.00000 0.00001 0.00002 0.00003 2.97851 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54427 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74827 0.00000 -0.00000 0.00002 0.00002 2.74828 R29 2.54083 0.00001 0.00000 -0.00000 0.00000 2.54083 R30 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51582 0.00000 0.00000 0.00000 0.00000 2.51582 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05129 R34 2.58534 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04112 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64790 0.00000 0.00000 0.00000 0.00001 2.64791 R38 2.64675 0.00001 0.00001 0.00001 0.00001 2.64677 R39 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R41 2.64576 0.00000 0.00000 0.00000 0.00001 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00001 2.64362 R44 2.71767 -0.00001 -0.00000 -0.00001 -0.00001 2.71765 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00001 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55334 -0.00000 0.00000 -0.00000 0.00000 1.55334 A2 1.87039 -0.00000 0.00000 -0.00001 -0.00001 1.87038 A3 1.79464 -0.00001 0.00001 -0.00000 0.00000 1.79465 A4 1.79466 -0.00001 0.00000 -0.00001 -0.00000 1.79466 A5 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A6 2.09717 -0.00000 -0.00001 -0.00002 -0.00002 2.09715 A7 2.27423 0.00000 0.00001 0.00001 0.00002 2.27425 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99907 0.00001 -0.00001 0.00001 0.00000 1.99907 A10 2.15919 -0.00000 0.00001 0.00000 0.00001 2.15920 A11 2.12492 -0.00001 -0.00000 -0.00001 -0.00001 2.12491 A12 1.92461 0.00000 -0.00000 0.00000 -0.00000 1.92461 A13 2.21660 0.00000 0.00000 0.00001 0.00002 2.21662 A14 2.14195 -0.00000 -0.00000 -0.00001 -0.00001 2.14194 A15 1.92507 0.00000 -0.00000 0.00000 -0.00000 1.92506 A16 1.88763 -0.00000 0.00000 0.00001 0.00001 1.88764 A17 1.90370 0.00000 0.00000 0.00000 0.00001 1.90370 A18 1.96203 -0.00000 0.00000 -0.00001 -0.00000 1.96202 A19 1.87377 -0.00000 -0.00000 -0.00000 -0.00001 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 0.00000 1.91110 A21 1.97915 0.00000 0.00000 0.00001 0.00001 1.97916 A22 2.00774 0.00000 -0.00000 0.00001 0.00001 2.00775 A23 2.00131 -0.00000 0.00000 -0.00001 -0.00001 2.00130 A24 2.11812 -0.00000 -0.00000 -0.00001 -0.00002 2.11810 A25 2.10710 -0.00000 -0.00000 -0.00001 -0.00001 2.10709 A26 2.03382 0.00000 0.00000 0.00003 0.00003 2.03385 A27 2.14697 0.00000 0.00000 0.00003 0.00003 2.14700 A28 1.94581 -0.00000 0.00000 -0.00001 -0.00001 1.94580 A29 2.07691 0.00000 -0.00000 -0.00002 -0.00002 2.07689 A30 2.10632 0.00000 -0.00000 -0.00002 -0.00002 2.10630 A31 2.10054 0.00000 -0.00000 0.00000 -0.00000 2.10054 A32 2.08506 -0.00000 0.00000 -0.00001 -0.00001 2.08505 A33 2.09750 -0.00000 0.00000 0.00001 0.00001 2.09750 A34 2.11041 0.00000 0.00001 0.00002 0.00002 2.11043 A35 2.07446 -0.00000 -0.00001 -0.00000 -0.00001 2.07445 A36 2.08087 -0.00000 0.00000 -0.00001 -0.00001 2.08087 A37 2.01284 0.00000 0.00001 0.00000 0.00001 2.01285 A38 2.06699 -0.00000 -0.00001 -0.00002 -0.00002 2.06697 A39 2.18265 0.00000 0.00001 0.00002 0.00002 2.18267 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A77 3.14172 -0.00001 0.00018 -0.00034 -0.00016 3.14156 D1 0.00927 -0.00000 -0.00002 -0.00001 -0.00003 0.00924 D2 3.13852 -0.00000 -0.00001 -0.00001 -0.00002 3.13850 D3 -0.01049 0.00000 0.00002 0.00001 0.00003 -0.01046 D4 3.12676 0.00000 0.00001 0.00001 0.00002 3.12678 D5 -0.89328 0.00000 0.00004 0.00003 0.00007 -0.89321 D6 1.65288 -0.00000 0.00004 0.00003 0.00007 1.65295 D7 2.87265 0.00000 0.00004 0.00005 0.00009 2.87275 D8 -0.00700 -0.00000 -0.00002 -0.00004 -0.00006 -0.00706 D9 3.13434 -0.00000 -0.00001 -0.00002 -0.00002 3.13432 D10 0.00591 0.00000 0.00003 0.00006 0.00009 0.00600 D11 -3.12953 -0.00000 -0.00000 -0.00002 -0.00002 -3.12955 D12 -0.00107 0.00000 0.00002 0.00004 0.00005 -0.00102 D13 3.13393 0.00000 0.00000 0.00005 0.00005 3.13398 D14 0.00510 0.00000 0.00000 0.00000 0.00001 0.00511 D15 -3.13625 -0.00000 -0.00001 -0.00002 -0.00003 -3.13628 D16 -0.00325 -0.00000 -0.00003 -0.00006 -0.00009 -0.00334 D17 3.13250 0.00000 0.00000 0.00001 0.00001 3.13251 D18 -3.13737 -0.00000 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-0.86952 0.00000 -0.00001 0.00001 -0.00001 -0.86953 D37 2.90947 -0.00000 -0.00000 -0.00001 -0.00001 2.90946 D38 1.60590 -0.00000 -0.00001 -0.00002 -0.00003 1.60587 D39 -0.04167 -0.00000 0.00001 0.00003 0.00004 -0.04163 D40 -2.56101 -0.00000 -0.00000 -0.00005 -0.00005 -2.56106 D41 2.45290 0.00000 0.00001 0.00005 0.00005 2.45295 D42 -0.06643 -0.00000 -0.00001 -0.00004 -0.00005 -0.06648 D43 0.07405 -0.00000 0.00001 -0.00003 -0.00002 0.07403 D44 2.66665 -0.00000 0.00000 -0.00002 -0.00002 2.66663 D45 -2.39353 -0.00000 0.00000 -0.00001 -0.00001 -2.39354 D46 0.19906 -0.00000 -0.00001 -0.00000 -0.00001 0.19906 D47 -2.87785 -0.00000 -0.00001 -0.00012 -0.00013 -2.87798 D48 0.27844 -0.00000 -0.00001 -0.00012 -0.00013 0.27832 D49 -0.28930 0.00000 0.00000 -0.00003 -0.00003 -0.28933 D50 2.86700 0.00000 0.00001 -0.00003 -0.00003 2.86697 D51 2.28844 -0.00000 -0.00001 -0.00013 -0.00014 2.28831 D52 -0.83845 -0.00000 -0.00000 -0.00013 -0.00013 -0.83858 D53 0.07727 0.00000 0.00002 0.00014 0.00016 0.07743 D54 3.07419 0.00000 0.00002 0.00013 0.00015 3.07435 D55 -2.46939 -0.00000 0.00001 0.00005 0.00006 -2.46934 D56 0.52753 -0.00000 0.00001 0.00004 0.00005 0.52758 D57 1.24685 0.00000 0.00002 0.00014 0.00016 1.24701 D58 -2.03941 0.00000 0.00002 0.00013 0.00015 -2.03926 D59 -0.20153 0.00000 0.00001 0.00006 0.00007 -0.20146 D60 -2.55558 0.00000 0.00000 0.00006 0.00006 -2.55552 D61 2.32347 -0.00000 -0.00000 -0.00003 -0.00003 2.32343 D62 -0.03059 -0.00000 -0.00001 -0.00004 -0.00004 -0.03063 D63 3.13526 -0.00000 -0.00000 -0.00001 -0.00001 3.13525 D64 -0.20822 0.00000 0.00000 0.00002 0.00002 -0.20820 D65 -0.02114 0.00000 -0.00001 -0.00001 -0.00002 -0.02115 D66 2.91857 0.00000 -0.00000 0.00002 0.00001 2.91858 D67 -2.82941 0.00000 -0.00000 0.00003 0.00003 -2.82938 D68 0.51827 -0.00000 -0.00002 0.00001 -0.00001 0.51825 D69 0.50989 -0.00000 -0.00001 0.00000 -0.00001 0.50988 D70 -2.42562 -0.00000 -0.00003 -0.00002 -0.00005 -2.42567 D71 -0.27437 -0.00000 0.00002 -0.00000 0.00001 -0.27435 D72 2.64558 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-3.13353 D90 0.01707 -0.00000 -0.00000 -0.00000 -0.00001 0.01707 D91 0.00718 0.00000 -0.00000 0.00000 -0.00000 0.00718 D92 -3.12540 -0.00000 -0.00001 -0.00000 -0.00001 -3.12541 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D95 -0.00568 -0.00000 0.00000 -0.00000 0.00000 -0.00568 D96 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D97 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D98 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D99 3.12900 0.00000 0.00001 0.00000 0.00001 3.12901 D100 -0.00820 0.00000 0.00000 0.00000 0.00001 -0.00819 D101 -0.00135 0.00000 -0.00000 0.00001 0.00000 -0.00135 D102 -3.14047 0.00000 -0.00001 0.00001 0.00001 -3.14047 D103 3.13587 0.00000 0.00000 0.00000 0.00000 3.13588 D104 -0.00325 0.00000 -0.00000 0.00001 0.00001 -0.00325 D105 0.00283 -0.00000 0.00000 -0.00001 -0.00000 0.00282 D106 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D107 -3.14123 -0.00000 0.00001 -0.00001 -0.00001 -3.14124 D108 -0.00097 -0.00000 0.00000 -0.00001 -0.00000 -0.00098 D109 0.00073 0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D111 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D112 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000664 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-3.646547D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612022 5.315536 7.281277 2 9 0 -1.115559 7.946206 3.831009 3 9 0 3.889113 9.618299 3.864491 4 8 0 3.104840 5.629147 4.901079 5 1 0 3.256855 5.388239 3.965545 6 7 0 5.277350 7.434299 0.956719 7 7 0 4.369261 6.034462 2.467842 8 7 0 4.958105 7.079048 3.088996 9 7 0 2.047131 7.544770 8.477750 10 7 0 -0.367599 9.397429 15.460721 11 6 0 4.583770 6.293981 1.190522 12 6 0 5.490830 7.902689 2.174072 13 6 0 4.934197 7.174278 4.540387 14 6 0 3.530554 6.931621 5.060442 15 6 0 2.415915 8.011514 4.920390 16 6 0 1.057790 7.521618 4.582004 17 6 0 0.114356 8.378088 4.147149 18 6 0 0.348640 9.809072 4.258827 19 6 0 1.637781 10.186955 4.202857 20 6 0 2.661984 9.350766 4.358403 21 6 0 3.062456 7.583969 6.292787 22 6 0 2.279204 6.924890 7.358480 23 6 0 0.980132 5.534199 8.859835 24 6 0 1.311021 6.769242 9.346555 25 6 0 0.950093 7.317840 10.667442 26 6 0 0.333426 6.521884 11.641902 27 6 0 -0.009116 7.052104 12.875456 28 6 0 0.268420 8.396360 13.151451 29 6 0 0.889158 9.200617 12.189732 30 6 0 1.226017 8.659943 10.957835 31 6 0 -0.083862 8.951002 14.430691 32 1 0 4.227107 5.638294 0.409541 33 1 0 6.008106 8.813433 2.438896 34 1 0 0.825825 6.470447 4.700421 35 1 0 -0.476757 10.446508 4.570401 36 1 0 3.689890 8.375966 6.689490 37 1 0 0.404623 4.751132 9.331251 38 1 0 0.124355 5.476308 11.443471 39 1 0 -0.485522 6.432899 13.627021 40 1 0 1.102357 10.240445 12.410794 41 1 0 1.706504 9.273057 10.204799 42 1 0 5.317421 8.151888 4.822058 43 1 0 5.576807 6.395557 4.960208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124887 0.000000 3 F 5.947549 5.276718 0.000000 4 O 2.827049 4.932096 4.195585 0.000000 5 H 3.702005 5.067474 4.278244 0.977941 0.000000 6 N 7.610770 7.028006 3.892582 4.851427 4.161946 7 N 5.593602 5.966259 3.876217 2.771946 1.974378 8 N 5.646368 6.179963 2.862156 2.969924 2.553708 9 N 2.567168 5.635243 5.382804 4.192963 5.145294 10 N 9.353290 11.743751 12.354794 11.737283 12.702336 11 C 6.847331 6.494949 4.322471 4.049379 3.206528 12 C 6.915350 6.811146 2.892462 4.277675 3.810837 13 C 4.690869 6.139921 2.742677 2.421586 2.516716 14 C 3.350314 4.911950 2.962618 1.379517 1.911998 15 C 3.672646 3.696257 2.422188 2.480053 2.915558 16 C 3.529879 2.338314 3.595453 2.806006 3.125254 17 C 4.630873 1.341327 3.983316 4.131353 4.341368 18 C 5.560863 2.407732 3.567469 5.047860 5.299763 19 C 5.762643 3.569329 2.346562 4.838738 5.070049 20 C 5.092022 4.064574 1.349581 3.786960 4.026143 21 C 2.868216 4.862856 3.273909 2.399996 3.205476 22 C 1.743878 5.001055 4.696192 2.898179 3.850857 23 C 1.714334 5.958085 7.077818 4.493901 5.399893 24 C 2.543469 6.139608 6.694528 4.927460 5.886315 25 C 3.989170 7.169280 7.759516 6.383225 7.345743 26 C 4.701609 8.070830 9.094988 7.342779 8.292047 27 C 6.077712 9.155635 10.147859 8.678261 9.634393 28 C 6.764294 9.433380 10.042418 9.152671 10.117331 29 C 6.301532 8.686811 8.859109 8.413626 9.368963 30 C 4.985091 7.535519 7.637150 7.028513 7.982510 31 C 8.197972 10.697068 11.308156 10.583764 11.548721 32 H 7.359592 6.751072 5.281227 4.629630 3.694466 33 H 7.416839 7.310038 2.677735 4.962960 4.651021 34 H 2.934748 2.588960 4.471183 2.437613 2.760638 35 H 6.167554 2.684452 4.499451 6.012001 6.315995 36 H 3.746196 5.607846 3.092523 3.329522 4.066191 37 H 2.445149 6.540039 8.106568 5.261987 6.109986 38 H 4.422992 8.098603 9.421806 7.190935 8.108002 39 H 6.776182 9.932214 11.162042 9.469888 10.413492 40 H 7.129266 9.153982 9.010681 9.037136 9.975370 41 H 4.921166 7.095756 6.714348 6.585049 7.511570 42 H 5.274717 6.512121 2.259947 3.356484 3.552085 43 H 4.719463 6.961850 3.799339 2.588726 2.717760 6 7 8 9 10 6 N 0.000000 7 N 2.251146 0.000000 8 N 2.185114 1.350455 0.000000 9 N 8.186112 6.617576 6.142421 0.000000 10 N 15.687109 14.232438 13.667392 7.617424 0.000000 11 C 1.355006 1.320950 2.088219 7.816822 15.420312 12 C 1.321708 2.198747 1.341367 7.191907 14.597619 13 C 3.609438 2.431826 1.454709 4.896452 12.341196 14 C 4.488264 2.868780 2.438490 3.775512 11.377241 15 C 4.922567 3.706654 3.268980 3.606753 10.989417 16 C 5.563721 4.200852 4.199690 4.019475 11.130898 17 C 6.142156 5.139735 5.125339 4.814992 11.369619 18 C 6.390277 5.798336 5.483493 5.080477 11.232314 19 C 5.600088 5.264452 4.682342 5.042165 11.462304 20 C 4.699408 4.181733 3.470485 4.539679 11.508345 21 C 5.779427 4.328847 3.756688 2.409665 9.955146 22 C 7.087377 5.392545 5.042694 1.300337 8.874983 23 C 9.194329 7.252174 7.177284 2.308001 7.766120 24 C 9.303946 7.563691 7.249431 1.377724 6.863538 25 C 10.631879 8.976147 8.576365 2.459622 5.388555 26 C 11.808810 10.034387 9.739111 3.740980 4.831519 27 C 13.044120 11.336852 10.974917 4.879620 3.508939 28 C 13.218412 11.684817 11.179510 5.072721 2.596033 29 C 12.188383 10.800500 10.192192 4.226291 3.509636 30 C 10.859918 9.426193 8.851347 2.840539 4.833164 31 C 14.580497 13.093749 12.552279 6.477355 1.157914 32 H 2.151290 2.100895 3.128835 8.572219 16.179630 33 H 2.152409 3.226349 2.129137 7.332570 14.510637 34 H 5.895793 4.210752 4.476921 4.112660 11.214969 35 H 7.432486 6.882645 6.562932 5.482470 10.941277 36 H 6.022576 4.875089 4.031615 2.566597 9.718081 37 H 10.053638 8.029426 8.069643 3.351225 7.730123 38 H 11.847322 9.944480 9.784231 4.095254 5.635202 39 H 13.955287 12.175999 11.878575 5.845132 3.487807 40 H 12.510030 11.279417 10.571525 4.860874 3.489055 41 H 10.082606 8.799958 8.125345 2.466921 5.651733 42 H 3.931587 3.305273 2.069685 4.942416 12.126499 43 H 4.146876 2.792927 2.085998 5.113942 12.434145 11 12 13 14 15 11 C 0.000000 12 C 2.092384 0.000000 13 C 3.481281 2.537690 0.000000 14 C 4.061050 3.621710 1.516428 0.000000 15 C 4.643429 4.124222 2.680879 1.558270 0.000000 16 C 5.043984 5.059169 3.892160 2.586805 1.482904 17 C 5.749853 5.746782 4.983439 3.820573 2.455493 18 C 6.301324 5.867079 5.296106 4.364273 2.818244 19 C 5.736572 4.917299 4.478449 3.862026 2.419275 20 C 4.803402 3.856242 3.151693 2.664495 1.473083 21 C 5.478282 4.791909 2.596568 1.470833 1.576161 22 C 6.614588 6.176464 3.879797 2.616658 2.672775 23 C 8.507751 8.405686 6.081292 4.784645 4.870091 24 C 8.801002 8.378545 6.032471 4.829437 4.728104 25 C 10.201172 9.648713 7.309890 6.184367 5.971468 26 C 11.284888 10.869463 8.486708 7.328378 7.192668 27 C 12.578038 12.062028 9.691473 8.580107 8.371638 28 C 12.888214 12.166352 9.869821 8.845982 8.515292 29 C 11.961660 11.098353 8.887117 7.934235 7.522519 30 C 10.595881 9.793700 7.559195 6.563325 6.187654 31 C 14.288059 13.505586 11.231909 10.244192 9.878125 32 H 1.080308 3.136567 4.463532 4.877372 5.409283 33 H 3.151953 1.080352 2.873390 4.068413 4.439000 34 H 5.145161 5.495091 4.171296 2.767282 2.225232 35 H 7.367225 6.915599 6.323513 5.352860 3.797267 36 H 5.947464 4.884298 2.758803 2.182961 2.210329 37 H 9.279931 9.328827 7.024319 5.724141 5.842181 38 H 11.210617 10.982173 8.583138 7.379918 7.364042 39 H 13.430693 13.001811 10.606126 9.474379 9.312131 40 H 12.393116 11.380434 9.275111 8.418559 7.924628 41 H 9.920218 8.982850 6.848973 5.939182 5.479026 42 H 4.144649 2.665332 1.087161 2.176873 2.906564 43 H 3.899611 3.168815 1.093436 2.117678 3.550231 16 17 18 19 20 16 C 0.000000 17 C 1.346368 0.000000 18 C 2.416564 1.454330 0.000000 19 C 2.753936 2.365571 1.344549 0.000000 20 C 2.443198 2.735166 2.360406 1.331314 0.000000 21 C 2.636163 3.731712 4.056214 3.629468 2.650243 22 C 3.091401 4.136544 4.653325 4.583716 3.877094 23 C 4.717595 5.571954 6.312099 6.615745 6.136586 24 C 4.830233 5.572631 6.004309 6.184268 5.776766 25 C 6.089802 6.658588 6.902052 7.106025 6.845972 26 C 7.167031 7.724299 8.081808 8.394848 8.153165 27 C 8.374968 8.829316 9.054013 9.367686 9.217310 28 C 8.650069 9.005638 9.004496 9.228148 9.162844 29 C 7.792625 8.121576 7.972555 8.082293 8.030888 30 C 6.478836 6.906567 6.853247 6.937654 6.789090 31 C 10.017143 10.301396 10.217151 10.445105 10.447510 32 H 5.567847 6.196039 6.874219 6.464068 5.641415 33 H 5.546830 6.151743 6.027686 4.908957 3.894839 34 H 1.082954 2.109832 3.401341 3.836570 3.432883 35 H 3.303022 2.192469 1.088432 2.161881 3.331259 36 H 3.478413 4.387247 4.373312 3.697860 2.727781 37 H 5.536928 6.333560 7.163475 7.574251 7.140134 38 H 7.220411 7.852181 8.392989 8.769672 8.464583 39 H 9.240100 9.695956 9.992868 10.364179 10.214108 40 H 8.287579 8.528326 8.198094 8.225556 8.250149 41 H 5.924879 6.327007 6.122555 6.071510 5.924468 42 H 4.312694 5.251529 5.268042 4.250254 2.950192 43 H 4.672533 5.867696 6.283131 5.519439 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477691 0.000000 23 C 3.889391 2.423979 0.000000 24 C 3.613420 2.216765 1.368106 0.000000 25 C 4.865235 3.587503 2.539630 1.475117 0.000000 26 C 6.098250 4.721882 3.022192 2.507089 1.401212 27 C 7.283472 5.974079 4.405435 3.778348 2.421987 28 C 7.450361 6.306107 5.207347 4.267524 2.792523 29 C 6.489278 5.518347 4.953697 3.764732 2.421968 30 C 5.127661 4.132187 3.772577 2.485598 1.400608 31 C 8.831397 7.726926 6.621259 5.705630 4.230641 32 H 6.305128 7.330580 9.053239 9.468517 10.898817 33 H 5.004089 6.455510 8.789900 8.599830 9.773907 34 H 2.962782 3.063349 4.266274 4.680946 6.028172 35 H 4.866906 5.269773 6.682256 6.287296 6.999884 36 H 1.085498 2.131480 4.486516 3.911595 4.944717 37 H 4.931663 3.482973 1.080110 2.212365 2.944644 38 H 6.293188 4.840343 2.722294 2.734394 2.162245 39 H 8.228250 6.868797 5.067728 4.654361 3.406349 40 H 6.951896 6.156603 5.896864 4.634906 3.406477 41 H 4.471628 3.734087 4.039257 2.676206 2.146875 42 H 2.751444 4.143637 6.478273 6.199519 7.344230 43 H 3.083837 4.111701 6.089207 6.129976 7.404702 26 27 28 29 30 26 C 0.000000 27 C 1.385686 0.000000 28 C 2.407618 1.400080 0.000000 29 C 2.790084 2.427596 1.398945 0.000000 30 C 2.415773 2.790693 2.407990 1.386857 0.000000 31 C 3.721840 2.455638 1.438119 2.455804 3.723067 32 H 11.920881 13.241732 13.624771 12.751664 11.375562 33 H 11.052081 12.175016 12.160459 11.019634 9.770581 34 H 6.959113 8.238122 8.685606 7.971676 6.641482 35 H 8.128050 8.984130 8.853971 7.840419 6.847669 36 H 6.263374 7.328126 7.311895 6.227103 4.936607 37 H 2.911998 4.245826 5.282060 5.310706 4.312686 38 H 1.084580 2.133431 3.385949 3.874571 3.403679 39 H 2.149254 1.084079 2.156333 3.408197 3.874744 40 H 3.874293 3.408343 2.155150 1.084235 2.150435 41 H 3.394047 3.874067 3.394030 2.147850 1.083439 42 H 8.602755 9.717960 9.743252 8.659790 7.392258 43 H 8.494353 9.710033 9.963867 9.061370 7.747796 31 32 33 34 35 31 C 0.000000 32 H 15.038322 0.000000 33 H 13.451176 4.167943 0.000000 34 H 10.082601 5.538307 6.120466 0.000000 35 H 9.980793 7.909362 7.018810 4.186011 0.000000 36 H 8.631227 6.871768 4.861383 3.973696 5.112595 37 H 6.624335 9.746555 9.767592 4.957625 7.475281 38 H 4.586974 11.773123 11.262207 6.851942 8.503136 39 H 2.673585 14.054964 13.153261 9.022484 9.906134 40 H 2.673904 13.227771 11.204530 8.587154 8.000489 41 H 4.600793 10.747651 8.889560 6.239262 6.155489 42 H 11.051619 5.193962 2.567907 4.797549 6.237076 43 H 11.325349 4.806631 3.519823 4.758668 7.294367 36 37 38 39 40 36 H 0.000000 37 H 5.559793 0.000000 38 H 6.612216 2.250756 0.000000 39 H 8.326999 4.698333 2.460671 0.000000 40 H 6.550186 6.332691 4.958750 4.300927 0.000000 41 H 4.134730 4.785998 4.295673 4.958132 2.483395 42 H 2.487242 7.485556 8.830050 10.684402 8.928480 43 H 3.236185 6.968618 8.520971 10.576713 9.503426 41 42 43 41 H 0.000000 42 H 6.577967 0.000000 43 H 7.124955 1.780749 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270181 0.0637329 0.0618219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7303363967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000136 0.000061 -0.000044 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2081 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000005554 0.000001342 2 9 0.000001245 0.000001402 0.000001377 3 9 0.000000113 0.000001139 0.000000916 4 8 -0.000000169 -0.000003596 -0.000005525 5 1 -0.000000641 0.000003386 0.000006105 6 7 -0.000003116 0.000014056 -0.000009179 7 7 0.000002804 -0.000001315 -0.000001114 8 7 -0.000005863 0.000006808 -0.000003296 9 7 0.000001022 0.000000049 0.000000923 10 7 0.000001773 -0.000002102 0.000003870 11 6 0.000003290 0.000001572 0.000009557 12 6 0.000005299 -0.000008865 -0.000002946 13 6 -0.000001070 0.000000517 -0.000001894 14 6 -0.000003798 0.000006790 0.000002857 15 6 0.000003955 -0.000002690 -0.000008218 16 6 -0.000001363 0.000004937 0.000000685 17 6 -0.000003666 -0.000002291 -0.000000611 18 6 -0.000000492 0.000000049 0.000001807 19 6 0.000003043 0.000010311 -0.000002182 20 6 -0.000004043 -0.000004930 0.000006119 21 6 0.000001532 -0.000001669 0.000003742 22 6 -0.000001267 0.000003462 -0.000000727 23 6 -0.000000057 0.000000089 -0.000005356 24 6 0.000000726 -0.000001615 0.000001995 25 6 0.000000847 -0.000000802 -0.000000533 26 6 0.000000710 -0.000003639 -0.000003568 27 6 -0.000000794 -0.000001267 0.000004699 28 6 0.000002166 -0.000003696 -0.000000462 29 6 0.000000670 0.000000687 0.000001915 30 6 0.000000317 -0.000003889 0.000000012 31 6 -0.000002678 -0.000006117 -0.000002605 32 1 -0.000000551 0.000003902 -0.000000201 33 1 -0.000000866 0.000001390 0.000001394 34 1 0.000000742 0.000000749 -0.000001197 35 1 -0.000000345 -0.000000312 0.000002090 36 1 -0.000000779 0.000000109 -0.000000084 37 1 0.000000741 -0.000000291 -0.000001176 38 1 0.000000236 -0.000000920 -0.000000060 39 1 0.000000940 -0.000002806 -0.000001025 40 1 0.000000180 -0.000003402 0.000000976 41 1 0.000000020 -0.000001477 0.000000838 42 1 -0.000000297 0.000000634 0.000000366 43 1 -0.000000756 0.000001203 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014056 RMS 0.000003359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008348 RMS 0.000001725 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.61D-09 DEPred=-3.65D-09 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.70D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00236 0.00843 0.01070 0.01089 Eigenvalues --- 0.01321 0.01451 0.01517 0.01689 0.01772 Eigenvalues --- 0.01789 0.01840 0.01871 0.02011 0.02091 Eigenvalues --- 0.02095 0.02146 0.02151 0.02180 0.02182 Eigenvalues --- 0.02206 0.02209 0.02212 0.02220 0.02308 Eigenvalues --- 0.02394 0.02399 0.02497 0.02518 0.02544 Eigenvalues --- 0.02589 0.02925 0.03407 0.03721 0.04722 Eigenvalues --- 0.05371 0.05786 0.05931 0.06493 0.07034 Eigenvalues --- 0.08449 0.08840 0.09238 0.10337 0.12433 Eigenvalues --- 0.12910 0.14545 0.15809 0.15914 0.15982 Eigenvalues --- 0.15997 0.16000 0.16007 0.16008 0.16076 Eigenvalues --- 0.16293 0.16940 0.17751 0.20387 0.21013 Eigenvalues --- 0.22004 0.22295 0.22648 0.22920 0.23430 Eigenvalues --- 0.23706 0.24021 0.24274 0.24625 0.24708 Eigenvalues --- 0.25000 0.25148 0.25993 0.26281 0.27268 Eigenvalues --- 0.29406 0.30004 0.30703 0.31242 0.33142 Eigenvalues --- 0.33369 0.34305 0.34421 0.34738 0.34906 Eigenvalues --- 0.35051 0.35153 0.35235 0.35289 0.35384 Eigenvalues --- 0.35439 0.35488 0.35649 0.35676 0.35811 Eigenvalues --- 0.35949 0.35996 0.37857 0.40038 0.41910 Eigenvalues --- 0.42496 0.43176 0.44823 0.45755 0.46470 Eigenvalues --- 0.46550 0.47627 0.48034 0.49040 0.49778 Eigenvalues --- 0.50526 0.51462 0.52120 0.52390 0.54096 Eigenvalues --- 0.55295 0.55765 0.57540 0.58483 0.61152 Eigenvalues --- 0.64326 0.67564 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.41105837D-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: 1.51211 -0.51211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015539 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 3.29545 0.00000 0.00001 0.00001 0.00001 3.29546 R2 3.23962 -0.00000 -0.00000 -0.00000 -0.00001 3.23961 R3 2.53474 -0.00000 -0.00001 -0.00000 -0.00001 2.53473 R4 2.55034 0.00000 0.00001 0.00001 0.00001 2.55035 R5 1.84804 -0.00001 -0.00000 -0.00001 -0.00001 1.84803 R6 2.60691 0.00000 0.00000 -0.00000 0.00000 2.60691 R7 2.56059 0.00000 0.00000 0.00001 0.00001 2.56060 R8 2.49767 -0.00000 -0.00001 -0.00000 -0.00001 2.49766 R9 2.55199 -0.00000 0.00001 0.00000 0.00001 2.55200 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00001 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00001 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00001 2.60353 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86563 0.00000 0.00001 0.00001 0.00002 2.86565 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05443 R20 2.06630 -0.00000 -0.00000 -0.00000 -0.00001 2.06629 R21 2.94470 -0.00000 -0.00002 0.00001 -0.00001 2.94469 R22 2.77947 -0.00000 -0.00000 -0.00001 -0.00001 2.77946 R23 2.80228 -0.00000 0.00000 -0.00001 -0.00001 2.80227 R24 2.78372 -0.00000 -0.00001 -0.00002 -0.00002 2.78370 R25 2.97851 0.00000 0.00001 0.00002 0.00003 2.97855 R26 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00001 -0.00001 0.00000 2.74829 R29 2.54083 0.00000 0.00000 0.00001 0.00002 2.54084 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51582 0.00000 0.00000 0.00001 0.00001 2.51583 R32 2.79243 0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00001 0.00000 0.00001 2.64678 R39 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R41 2.64577 -0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64363 R44 2.71765 -0.00000 -0.00001 -0.00000 -0.00001 2.71764 R45 2.62078 0.00000 -0.00000 -0.00000 -0.00001 2.62077 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55334 -0.00000 0.00000 0.00000 0.00000 1.55334 A2 1.87038 -0.00000 -0.00000 -0.00000 -0.00001 1.87038 A3 1.79465 -0.00001 0.00000 -0.00001 -0.00001 1.79464 A4 1.79466 -0.00000 -0.00000 -0.00001 -0.00001 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09715 -0.00000 -0.00001 -0.00001 -0.00003 2.09712 A7 2.27425 0.00000 0.00001 0.00001 0.00003 2.27428 A8 1.94961 -0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99907 0.00001 0.00000 0.00001 0.00001 1.99909 A10 2.15920 -0.00000 0.00001 -0.00000 0.00000 2.15920 A11 2.12491 -0.00000 -0.00001 -0.00001 -0.00001 2.12490 A12 1.92461 0.00000 -0.00000 0.00000 0.00000 1.92462 A13 2.21662 -0.00000 0.00001 0.00000 0.00001 2.21663 A14 2.14194 -0.00000 -0.00001 -0.00001 -0.00002 2.14192 A15 1.92506 0.00001 -0.00000 0.00001 0.00001 1.92507 A16 1.88764 -0.00000 0.00001 0.00000 0.00001 1.88765 A17 1.90370 -0.00000 0.00000 -0.00001 -0.00001 1.90370 A18 1.96202 -0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00001 -0.00001 1.87375 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00001 1.97917 A22 2.00775 0.00000 0.00001 -0.00001 -0.00000 2.00775 A23 2.00130 -0.00000 -0.00000 -0.00001 -0.00001 2.00129 A24 2.11810 -0.00000 -0.00001 -0.00001 -0.00001 2.11809 A25 2.10709 -0.00000 -0.00001 0.00001 0.00000 2.10709 A26 2.03385 0.00000 0.00002 -0.00000 0.00002 2.03387 A27 2.14700 -0.00000 0.00002 0.00001 0.00002 2.14703 A28 1.94580 -0.00000 -0.00000 0.00001 0.00000 1.94581 A29 2.07689 0.00000 -0.00001 0.00001 -0.00001 2.07688 A30 2.10630 -0.00000 -0.00001 -0.00002 -0.00003 2.10627 A31 2.10054 0.00000 -0.00000 -0.00000 -0.00000 2.10054 A32 2.08505 -0.00000 -0.00000 0.00000 -0.00000 2.08505 A33 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11043 -0.00000 0.00001 0.00000 0.00001 2.11045 A35 2.07445 0.00000 -0.00001 -0.00000 -0.00001 2.07444 A36 2.08087 -0.00000 -0.00000 -0.00000 -0.00000 2.08086 A37 2.01285 0.00000 0.00000 0.00003 0.00003 2.01288 A38 2.06697 -0.00000 -0.00001 -0.00002 -0.00003 2.06694 A39 2.18267 -0.00000 0.00001 -0.00000 0.00001 2.18268 A40 2.16063 -0.00001 -0.00001 -0.00004 -0.00005 2.16058 A41 2.06205 -0.00000 -0.00000 -0.00001 -0.00002 2.06203 A42 2.13205 -0.00000 -0.00000 -0.00001 -0.00002 2.13203 A43 2.07956 0.00000 0.00001 0.00003 0.00004 2.07960 A44 2.18355 0.00000 -0.00000 0.00000 0.00000 2.18355 A45 2.03292 -0.00000 0.00001 0.00000 0.00001 2.03293 A46 2.13118 0.00000 0.00000 0.00001 0.00001 2.13119 A47 1.93628 -0.00000 0.00001 -0.00001 -0.00000 1.93628 A48 1.94791 -0.00000 -0.00000 -0.00000 -0.00001 1.94790 A49 1.99299 0.00000 -0.00000 -0.00000 -0.00001 1.99298 A50 2.19257 0.00000 -0.00000 0.00000 -0.00000 2.19257 A51 2.09757 -0.00000 0.00000 0.00000 0.00001 2.09757 A52 1.93219 0.00000 -0.00000 -0.00000 -0.00000 1.93219 A53 2.10111 -0.00000 0.00001 0.00000 0.00001 2.10112 A54 2.24987 -0.00000 -0.00001 -0.00000 -0.00001 2.24986 A55 1.99658 -0.00000 0.00000 -0.00000 0.00000 1.99658 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07838 A57 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20820 A58 2.11666 0.00000 -0.00000 0.00000 -0.00000 2.11665 A59 2.08727 -0.00000 0.00000 -0.00000 0.00000 2.08727 A60 2.07926 -0.00000 0.00000 0.00000 0.00000 2.07926 A61 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10043 0.00000 0.00000 0.00000 0.00000 2.10044 A63 2.07613 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A64 2.08733 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 -0.00000 0.00000 2.10277 A66 2.09307 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 0.00000 0.00001 2.09951 A68 2.09103 -0.00000 -0.00000 -0.00000 -0.00001 2.09103 A69 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A70 2.08782 -0.00000 -0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10585 0.00000 -0.00000 0.00000 0.00000 2.10585 A74 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 0.00000 2.09958 A76 3.14144 0.00000 -0.00000 0.00001 0.00001 3.14145 A77 3.14156 0.00000 -0.00008 0.00018 0.00010 3.14166 D1 0.00924 0.00000 -0.00002 0.00007 0.00005 0.00929 D2 3.13850 0.00000 -0.00001 0.00004 0.00003 3.13853 D3 -0.01046 -0.00000 0.00001 -0.00007 -0.00005 -0.01051 D4 3.12678 -0.00000 0.00001 -0.00001 -0.00000 3.12678 D5 -0.89321 0.00000 0.00004 0.00006 0.00009 -0.89312 D6 1.65295 -0.00000 0.00004 0.00004 0.00008 1.65302 D7 2.87275 0.00000 0.00005 0.00005 0.00009 2.87284 D8 -0.00706 0.00000 -0.00003 0.00008 0.00005 -0.00702 D9 3.13432 0.00000 -0.00001 0.00003 0.00001 3.13433 D10 0.00600 -0.00000 0.00005 -0.00012 -0.00007 0.00593 D11 -3.12955 -0.00000 -0.00001 -0.00001 -0.00002 -3.12957 D12 -0.00102 -0.00000 0.00003 -0.00007 -0.00004 -0.00106 D13 3.13398 -0.00000 0.00003 -0.00003 -0.00000 3.13398 D14 0.00511 -0.00000 0.00000 -0.00001 -0.00000 0.00510 D15 -3.13628 0.00000 -0.00002 0.00004 0.00003 -3.13625 D16 -0.00334 0.00000 -0.00005 0.00013 0.00008 -0.00326 D17 3.13251 0.00000 0.00001 0.00003 0.00003 3.13254 D18 -3.13746 0.00000 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0.00008 -0.00001 0.00007 3.07441 D55 -2.46934 -0.00000 0.00003 -0.00007 -0.00004 -2.46938 D56 0.52758 -0.00000 0.00002 -0.00004 -0.00001 0.52757 D57 1.24701 0.00000 0.00008 -0.00006 0.00002 1.24703 D58 -2.03926 0.00000 0.00008 -0.00003 0.00005 -2.03921 D59 -0.20146 0.00000 0.00004 -0.00001 0.00003 -0.20143 D60 -2.55552 0.00000 0.00003 -0.00000 0.00003 -2.55549 D61 2.32343 -0.00000 -0.00002 -0.00002 -0.00004 2.32340 D62 -0.03063 -0.00000 -0.00002 -0.00001 -0.00003 -0.03066 D63 3.13525 0.00000 -0.00000 -0.00001 -0.00001 3.13524 D64 -0.20820 0.00000 0.00001 -0.00001 0.00000 -0.20820 D65 -0.02115 0.00000 -0.00001 -0.00000 -0.00001 -0.02116 D66 2.91858 0.00000 0.00001 -0.00000 0.00001 2.91858 D67 -2.82938 -0.00000 0.00001 -0.00001 0.00000 -2.82938 D68 0.51825 0.00000 -0.00001 -0.00004 -0.00005 0.51821 D69 0.50988 0.00000 -0.00000 -0.00001 -0.00001 0.50987 D70 -2.42567 0.00000 -0.00002 -0.00004 -0.00006 -2.42573 D71 -0.27435 -0.00000 0.00001 0.00001 0.00001 -0.27434 D72 2.64564 -0.00000 0.00003 0.00003 0.00006 2.64570 D73 2.73684 0.00000 -0.00003 0.00005 0.00003 2.73686 D74 -0.25403 0.00000 -0.00002 0.00002 -0.00000 -0.25403 D75 -0.12667 0.00000 -0.00006 -0.00001 -0.00007 -0.12674 D76 3.00191 0.00000 -0.00005 -0.00005 -0.00010 3.00181 D77 1.19180 0.00000 -0.00007 -0.00001 -0.00008 1.19172 D78 -1.96281 -0.00000 -0.00006 -0.00004 -0.00010 -1.96291 D79 -2.74189 0.00000 -0.00006 -0.00002 -0.00008 -2.74197 D80 0.38668 -0.00000 -0.00005 -0.00005 -0.00011 0.38658 D81 0.01007 0.00000 -0.00001 0.00006 0.00004 0.01011 D82 -3.13933 0.00000 -0.00001 0.00004 0.00003 -3.13930 D83 -3.12670 0.00000 -0.00001 -0.00000 -0.00001 -3.12671 D84 0.00709 -0.00000 -0.00000 -0.00002 -0.00003 0.00706 D85 -3.01669 -0.00000 -0.00004 -0.00011 -0.00015 -3.01683 D86 0.12579 -0.00000 -0.00004 -0.00010 -0.00014 0.12565 D87 0.13304 -0.00000 -0.00004 -0.00009 -0.00013 0.13291 D88 -3.00767 -0.00000 -0.00004 -0.00009 -0.00012 -3.00779 D89 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D90 0.01707 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-0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13952 -0.00000 -0.00000 -0.00000 -0.00000 -3.13952 D112 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000766 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-2.452805D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611933 5.315598 7.281250 2 9 0 -1.115586 7.946125 3.830912 3 9 0 3.889047 9.618335 3.864491 4 8 0 3.104865 5.629162 4.901129 5 1 0 3.256983 5.388201 3.965631 6 7 0 5.277306 7.434316 0.956724 7 7 0 4.369509 6.034347 2.467911 8 7 0 4.958136 7.079088 3.089017 9 7 0 2.047117 7.544802 8.477752 10 7 0 -0.367378 9.397334 15.460835 11 6 0 4.583966 6.293859 1.190585 12 6 0 5.490738 7.902773 2.174055 13 6 0 4.934188 7.174350 4.540404 14 6 0 3.530536 6.931656 5.060449 15 6 0 2.415873 8.011504 4.920315 16 6 0 1.057767 7.521574 4.581927 17 6 0 0.114312 8.378021 4.147070 18 6 0 0.348568 9.809011 4.258746 19 6 0 1.637698 10.186960 4.202797 20 6 0 2.661899 9.350761 4.358357 21 6 0 3.062394 7.584020 6.292762 22 6 0 2.279145 6.924945 7.358459 23 6 0 0.980029 5.534266 8.859796 24 6 0 1.310987 6.769278 9.346550 25 6 0 0.950094 7.317853 10.667456 26 6 0 0.333253 6.521936 11.641840 27 6 0 -0.009252 7.052134 12.875413 28 6 0 0.268495 8.396330 13.151500 29 6 0 0.889405 9.200550 12.189858 30 6 0 1.226225 8.659898 10.957945 31 6 0 -0.083754 8.950944 14.430756 32 1 0 4.227413 5.638072 0.409640 33 1 0 6.007854 8.813613 2.438854 34 1 0 0.825833 6.470398 4.700344 35 1 0 -0.476878 10.446413 4.570265 36 1 0 3.689783 8.376053 6.689459 37 1 0 0.404500 4.751214 9.331212 38 1 0 0.124004 5.476412 11.443333 39 1 0 -0.485795 6.432961 13.626916 40 1 0 1.102762 10.240329 12.410995 41 1 0 1.706840 9.272979 10.204966 42 1 0 5.317378 8.151973 4.822071 43 1 0 5.576806 6.395655 4.960252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124828 0.000000 3 F 5.947523 5.276719 0.000000 4 O 2.827038 4.932128 4.195600 0.000000 5 H 3.701997 5.067591 4.278290 0.977935 0.000000 6 N 7.610752 7.027943 3.892597 4.851434 4.161948 7 N 5.593662 5.966484 3.876371 2.772011 1.974433 8 N 5.646396 6.179989 2.862183 2.969957 2.553718 9 N 2.567169 5.635324 5.382790 4.192940 5.145284 10 N 9.353280 11.743974 12.354804 11.737248 12.702316 11 C 6.847347 6.495090 4.322595 4.049407 3.206553 12 C 6.915348 6.811062 2.892429 4.277689 3.810837 13 C 4.690903 6.139934 2.742671 2.421601 2.516687 14 C 3.350319 4.911961 2.962616 1.379517 1.911991 15 C 3.672634 3.696252 2.422171 2.480046 2.915580 16 C 3.529840 2.338318 3.595450 2.806016 3.125324 17 C 4.630809 1.341320 3.983322 4.131373 4.341466 18 C 5.560790 2.407724 3.567462 5.047868 5.299845 19 C 5.762612 3.569344 2.346562 4.838778 5.070150 20 C 5.091982 4.064554 1.349589 3.786967 4.026195 21 C 2.868219 4.862853 3.273881 2.399982 3.205467 22 C 1.743884 5.001060 4.696163 2.898161 3.850848 23 C 1.714330 5.958049 7.077788 4.493883 5.399880 24 C 2.543466 6.139665 6.694512 4.927437 5.886303 25 C 3.989167 7.169387 7.759510 6.383201 7.345730 26 C 4.701597 8.070814 9.094972 7.342756 8.292028 27 C 6.077702 9.155665 10.147849 8.678236 9.634374 28 C 6.764287 9.433543 10.042422 9.152642 10.117316 29 C 6.301535 8.687092 8.859128 8.413599 9.368956 30 C 4.985098 7.535792 7.637167 7.028491 7.982508 31 C 8.197959 10.697245 11.308162 10.583729 11.548701 32 H 7.359602 6.751285 5.281381 4.629651 3.694488 33 H 7.416807 7.309840 2.677567 4.962950 4.650999 34 H 2.934722 2.588975 4.471178 2.437617 2.760696 35 H 6.167482 2.684405 4.499459 6.012010 6.316076 36 H 3.746206 5.607825 3.092477 3.329513 4.066179 37 H 2.445152 6.539986 8.106538 5.261977 6.109980 38 H 4.422978 8.098458 9.421779 7.190918 8.107981 39 H 6.776168 9.932170 11.162025 9.469863 10.413469 40 H 7.129272 9.154358 9.010716 9.037111 9.975369 41 H 4.921178 7.096140 6.714382 6.585026 7.511574 42 H 5.274742 6.512127 2.259936 3.356492 3.552063 43 H 4.719509 6.961859 3.799328 2.588725 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251154 0.000000 8 N 2.185116 1.350458 0.000000 9 N 8.186098 6.617641 6.142426 0.000000 10 N 15.687101 14.232492 13.667379 7.617421 0.000000 11 C 1.355011 1.320947 2.088213 7.816858 15.420356 12 C 1.321703 2.198754 1.341371 7.191889 14.597594 13 C 3.609443 2.431810 1.454708 4.896440 12.341153 14 C 4.488254 2.868848 2.438508 3.775506 11.377229 15 C 4.922499 3.706767 3.268968 3.606820 10.989521 16 C 5.563652 4.201017 4.199697 4.019553 11.131044 17 C 6.142101 5.139950 5.125362 4.815060 11.369797 18 C 6.390226 5.798547 5.483509 5.080524 11.232491 19 C 5.600070 5.264676 4.682380 5.042208 11.462428 20 C 4.699385 4.181904 3.470508 4.539699 11.508419 21 C 5.779407 4.328916 3.756697 2.409670 9.955150 22 C 7.087358 5.392610 5.042706 1.300338 8.874981 23 C 9.194310 7.252231 7.177305 2.308006 7.766113 24 C 9.303931 7.563752 7.249441 1.377728 6.863532 25 C 10.631870 8.976209 8.576372 2.459628 5.388548 26 C 11.808802 10.034444 9.739134 3.740994 4.831513 27 C 13.044114 11.336910 10.974936 4.879631 3.508935 28 C 13.218405 11.684877 11.179510 5.072723 2.596029 29 C 12.188378 10.800566 10.192178 4.226290 3.509632 30 C 10.859914 9.426263 8.851336 2.840539 4.833156 31 C 14.580489 13.093806 12.552273 6.477353 1.157916 32 H 2.151295 2.100882 3.128825 8.572266 16.179698 33 H 2.152410 3.226351 2.129131 7.332504 14.510558 34 H 5.895713 4.210882 4.476919 4.112748 11.215118 35 H 7.432432 6.882855 6.562953 5.482550 10.941530 36 H 6.022570 4.875149 4.031627 2.566578 9.718056 37 H 10.053622 8.029484 8.069671 3.351226 7.730103 38 H 11.847315 9.944536 9.784273 4.095274 5.635193 39 H 13.955279 12.176053 11.878602 5.845145 3.487805 40 H 12.510031 11.279488 10.571501 4.860872 3.489050 41 H 10.082604 8.800032 8.125320 2.466911 5.651725 42 H 3.931609 3.305278 2.069689 4.942395 12.126444 43 H 4.146897 2.792825 2.085990 5.113907 12.434051 11 12 13 14 15 11 C 0.000000 12 C 2.092380 0.000000 13 C 3.481266 2.537707 0.000000 14 C 4.061076 3.621702 1.516438 0.000000 15 C 4.643470 4.124143 2.680871 1.558263 0.000000 16 C 5.044062 5.059090 3.892162 2.586807 1.482899 17 C 5.749986 5.746704 4.983447 3.820579 2.455489 18 C 6.301468 5.866992 5.296101 4.364267 2.818237 19 C 5.736737 4.917237 4.478464 3.862047 2.419297 20 C 4.803517 3.856186 3.151699 2.664496 1.473071 21 C 5.478312 4.791890 2.596575 1.470827 1.576179 22 C 6.614615 6.176449 3.879805 2.616654 2.672798 23 C 8.507770 8.405680 6.081316 4.784645 4.870100 24 C 8.801032 8.378533 6.032471 4.829434 4.728155 25 C 10.201209 9.648702 7.309881 6.184365 5.971540 26 C 11.284915 10.869467 8.486733 7.328383 7.192706 27 C 12.578069 12.062029 9.691486 8.580110 8.371691 28 C 12.888257 12.166336 9.869798 8.845977 8.515383 29 C 11.961716 11.098325 8.887064 7.934226 7.522646 30 C 10.595937 9.793674 7.559145 6.563318 6.187783 31 C 14.288101 13.505567 11.231878 10.244183 9.878217 32 H 1.080306 3.136562 4.463507 4.877399 5.409348 33 H 3.151951 1.080351 2.873405 4.068369 4.438846 34 H 5.145204 5.495013 4.171296 2.767282 2.225224 35 H 7.367366 6.915517 6.323522 5.352866 3.797279 36 H 5.947496 4.884292 2.758816 2.182960 2.210342 37 H 9.279951 9.328828 7.024350 5.724146 5.842184 38 H 11.210634 10.982194 8.583198 7.379933 7.364042 39 H 13.430717 13.001820 10.606157 9.474386 9.312163 40 H 12.393184 11.380398 9.275034 8.418548 7.924785 41 H 9.920286 8.982811 6.848889 5.939169 5.479196 42 H 4.144656 2.665361 1.087160 2.176879 2.906564 43 H 3.899549 3.168865 1.093433 2.117677 3.550219 16 17 18 19 20 16 C 0.000000 17 C 1.346370 0.000000 18 C 2.416563 1.454331 0.000000 19 C 2.753968 2.365602 1.344557 0.000000 20 C 2.443184 2.735154 2.360385 1.331321 0.000000 21 C 2.636168 3.731705 4.056188 3.629464 2.650225 22 C 3.091417 4.136539 4.653298 4.583710 3.877073 23 C 4.717584 5.571912 6.312040 6.615719 6.136553 24 C 4.830290 5.572672 6.004330 6.184293 5.776772 25 C 6.089890 6.658673 6.902121 7.106081 6.846001 26 C 7.167047 7.724284 8.081780 8.394839 8.153157 27 C 8.375011 8.829338 9.054024 9.367702 9.217320 28 C 8.650187 9.005769 9.004619 9.228237 9.162898 29 C 7.792812 8.121808 7.972783 8.082456 8.030985 30 C 6.479025 6.906796 6.853467 6.937813 6.789184 31 C 10.017265 10.301537 10.217288 10.445203 10.447569 32 H 5.567963 6.196233 6.874431 6.464290 5.641566 33 H 5.546665 6.151551 6.027467 4.908752 3.894667 34 H 1.082953 2.109835 3.401342 3.836602 3.432869 35 H 3.303022 2.192451 1.088433 2.161893 3.331259 36 H 3.478408 4.387224 4.373266 3.697826 2.727753 37 H 5.536908 6.333503 7.163403 7.574216 7.140096 38 H 7.220352 7.852062 8.392862 8.769600 8.464537 39 H 9.240102 9.695920 9.992822 10.364157 10.214095 40 H 8.287820 8.528639 8.198415 8.225784 8.250287 41 H 5.925140 6.327338 6.122889 6.071752 5.924612 42 H 4.312697 5.251535 5.268035 4.250261 2.950202 43 H 4.672530 5.867698 6.283119 5.519447 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477690 0.000000 23 C 3.889396 2.423986 0.000000 24 C 3.613426 2.216770 1.368107 0.000000 25 C 4.865245 3.587508 2.539629 1.475118 0.000000 26 C 6.098267 4.721892 3.022181 2.507089 1.401214 27 C 7.283489 5.974087 4.405426 3.778348 2.421988 28 C 7.450370 6.306110 5.207342 4.267521 2.792519 29 C 6.489283 5.518349 4.953702 3.764733 2.421970 30 C 5.127667 4.132191 3.772588 2.485603 1.400613 31 C 8.831403 7.726924 6.621247 5.705622 4.230633 32 H 6.305165 7.330612 9.053255 9.468555 10.898866 33 H 5.004023 6.455451 8.789861 8.599775 9.773849 34 H 2.962795 3.063381 4.266283 4.681019 6.028271 35 H 4.866902 5.269765 6.682204 6.287343 6.999992 36 H 1.085496 2.131472 4.486523 3.911589 4.944709 37 H 4.931669 3.482980 1.080109 2.212360 2.944632 38 H 6.293213 4.840359 2.722276 2.734398 2.162247 39 H 8.228269 6.868806 5.067714 4.654361 3.406349 40 H 6.951901 6.156604 5.896873 4.634909 3.406480 41 H 4.471628 3.734087 4.039272 2.676210 2.146877 42 H 2.751446 4.143636 6.478288 6.199509 7.344212 43 H 3.083839 4.111704 6.089236 6.129960 7.404667 26 27 28 29 30 26 C 0.000000 27 C 1.385685 0.000000 28 C 2.407617 1.400082 0.000000 29 C 2.790090 2.427604 1.398948 0.000000 30 C 2.415780 2.790697 2.407987 1.386853 0.000000 31 C 3.721832 2.455631 1.438114 2.455802 3.723059 32 H 11.920906 13.241767 13.624831 12.751749 11.375646 33 H 11.052051 12.174980 12.160393 11.019543 9.770493 34 H 6.959142 8.238176 8.685729 7.971863 6.641672 35 H 8.128038 8.984169 8.854153 7.840734 6.847967 36 H 6.263395 7.328141 7.311881 6.227063 4.936564 37 H 2.911963 4.245796 5.282042 5.310704 4.312691 38 H 1.084578 2.133426 3.385946 3.874576 3.403685 39 H 2.149252 1.084078 2.156337 3.408204 3.874747 40 H 3.874299 3.408350 2.155153 1.084234 2.150433 41 H 3.394052 3.874069 3.394026 2.147846 1.083437 42 H 8.602776 9.717970 9.743219 8.659720 7.392190 43 H 8.494375 9.710035 9.963805 9.061257 7.747688 31 32 33 34 35 31 C 0.000000 32 H 15.038384 0.000000 33 H 13.451106 4.167942 0.000000 34 H 10.082727 5.538379 6.120321 0.000000 35 H 9.980995 7.909570 7.018597 4.186009 0.000000 36 H 8.631209 6.871805 4.861333 3.973702 5.112577 37 H 6.624309 9.746570 9.767561 4.957626 7.475208 38 H 4.586963 11.773125 11.262204 6.851896 8.503001 39 H 2.673580 14.054984 13.153240 9.022498 9.906099 40 H 2.673905 13.227878 11.204421 8.587387 8.000924 41 H 4.600786 10.747756 8.889446 6.239512 6.155927 42 H 11.051579 5.193965 2.567927 4.797550 6.237088 43 H 11.325276 4.806544 3.519911 4.758663 7.294369 36 37 38 39 40 36 H 0.000000 37 H 5.559801 0.000000 38 H 6.612263 2.250699 0.000000 39 H 8.327027 4.698295 2.460666 0.000000 40 H 6.550129 6.332694 4.958754 4.300933 0.000000 41 H 4.134651 4.786010 4.295677 4.958134 2.483393 42 H 2.487250 7.485577 8.830111 10.684433 8.928381 43 H 3.236199 6.968660 8.521056 10.576748 9.503271 41 42 43 41 H 0.000000 42 H 6.577857 0.000000 43 H 7.124792 1.780744 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270137 0.0637324 0.0618217 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7254123269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000011 -0.000010 0.000009 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2474 1700. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 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 -0.000002435 -0.000003401 -0.000002137 2 9 -0.000002249 -0.000001038 0.000001204 3 9 -0.000003293 0.000000727 0.000002144 4 8 0.000001500 -0.000000845 -0.000005538 5 1 -0.000001108 0.000000493 0.000001957 6 7 0.000002745 0.000004664 -0.000009567 7 7 0.000001629 0.000005066 0.000000743 8 7 -0.000001271 -0.000000001 -0.000001218 9 7 -0.000001577 -0.000001056 0.000001123 10 7 -0.000000927 -0.000002796 -0.000000709 11 6 -0.000001261 0.000003309 0.000004653 12 6 -0.000003878 -0.000003750 0.000004513 13 6 -0.000003332 0.000000602 -0.000000181 14 6 0.000002180 0.000006956 -0.000001122 15 6 -0.000000832 -0.000002933 -0.000001302 16 6 -0.000004187 0.000003284 -0.000000434 17 6 0.000004246 0.000002253 -0.000000562 18 6 -0.000001017 -0.000001270 0.000000460 19 6 -0.000000199 0.000004873 -0.000000654 20 6 0.000003267 0.000001620 0.000001546 21 6 0.000000156 -0.000001014 0.000004900 22 6 0.000000047 -0.000000752 0.000001702 23 6 0.000004595 0.000001612 -0.000002748 24 6 -0.000000258 0.000000947 -0.000000606 25 6 0.000000748 0.000001607 0.000000316 26 6 0.000002228 -0.000001185 -0.000004633 27 6 0.000000047 0.000001954 0.000003683 28 6 -0.000000353 -0.000005143 -0.000004060 29 6 -0.000001213 -0.000001070 0.000004735 30 6 -0.000000026 -0.000009081 -0.000002241 31 6 0.000002458 -0.000004278 0.000006461 32 1 0.000000071 0.000003649 -0.000002178 33 1 -0.000000937 0.000002737 0.000000315 34 1 0.000000328 0.000000161 -0.000001033 35 1 0.000000906 0.000001182 0.000002905 36 1 0.000000146 0.000001312 -0.000000322 37 1 0.000000723 -0.000001617 -0.000001637 38 1 0.000000301 -0.000002264 -0.000000530 39 1 0.000000636 -0.000002805 -0.000000475 40 1 0.000000065 -0.000003068 0.000001188 41 1 0.000000558 -0.000001006 -0.000000097 42 1 -0.000000496 0.000001491 0.000000363 43 1 0.000001268 -0.000000128 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009567 RMS 0.000002664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006120 RMS 0.000001351 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= -2.00D-09 DEPred=-2.45D-09 R= 8.16D-01 Trust test= 8.16D-01 RLast= 6.36D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00239 0.00818 0.01029 0.01098 Eigenvalues --- 0.01323 0.01451 0.01510 0.01687 0.01780 Eigenvalues --- 0.01790 0.01855 0.01876 0.02007 0.02091 Eigenvalues --- 0.02096 0.02146 0.02151 0.02180 0.02182 Eigenvalues --- 0.02206 0.02210 0.02214 0.02230 0.02344 Eigenvalues --- 0.02397 0.02460 0.02481 0.02520 0.02544 Eigenvalues --- 0.02600 0.02924 0.03358 0.03833 0.04721 Eigenvalues --- 0.05634 0.05833 0.06198 0.06705 0.06994 Eigenvalues --- 0.08425 0.08731 0.09244 0.10374 0.12387 Eigenvalues --- 0.12920 0.15023 0.15800 0.15820 0.15985 Eigenvalues --- 0.15999 0.16000 0.16008 0.16050 0.16118 Eigenvalues --- 0.16334 0.16810 0.17728 0.20419 0.20898 Eigenvalues --- 0.21989 0.22264 0.22819 0.22890 0.23600 Eigenvalues --- 0.23680 0.24000 0.24290 0.24602 0.24695 Eigenvalues --- 0.25003 0.25167 0.26024 0.26350 0.27604 Eigenvalues --- 0.29707 0.29978 0.30840 0.31659 0.32465 Eigenvalues --- 0.33300 0.33580 0.34423 0.34533 0.34883 Eigenvalues --- 0.34975 0.35101 0.35223 0.35302 0.35372 Eigenvalues --- 0.35421 0.35442 0.35596 0.35688 0.35825 Eigenvalues --- 0.35955 0.35997 0.36686 0.40408 0.41935 Eigenvalues --- 0.42446 0.42700 0.43327 0.45750 0.46459 Eigenvalues --- 0.46794 0.47659 0.48018 0.48796 0.50024 Eigenvalues --- 0.50630 0.51451 0.52034 0.53467 0.53965 Eigenvalues --- 0.55379 0.56653 0.58048 0.59401 0.61203 Eigenvalues --- 0.64247 0.66387 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.11347242D-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: 0.90789 0.09211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29546 0.00000 -0.00000 0.00001 0.00001 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55035 R5 1.84803 -0.00000 0.00000 -0.00001 -0.00001 1.84802 R6 2.60691 0.00000 -0.00000 0.00001 0.00001 2.60692 R7 2.56060 0.00000 -0.00000 0.00001 0.00000 2.56060 R8 2.49766 0.00000 0.00000 0.00000 0.00001 2.49766 R9 2.55200 -0.00000 -0.00000 -0.00001 -0.00001 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60353 -0.00000 -0.00000 -0.00000 -0.00000 2.60353 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86565 -0.00000 -0.00000 -0.00000 -0.00001 2.86565 R19 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94469 -0.00000 0.00000 -0.00001 -0.00001 2.94468 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97855 0.00000 -0.00000 0.00001 0.00001 2.97855 R26 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54084 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51583 0.00000 -0.00000 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0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D112 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.235207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611992 5.315542 7.281274 2 9 0 -1.115586 7.946137 3.831005 3 9 0 3.889069 9.618324 3.864550 4 8 0 3.104879 5.629134 4.901115 5 1 0 3.256956 5.388184 3.965613 6 7 0 5.277286 7.434368 0.956690 7 7 0 4.369461 6.034385 2.467859 8 7 0 4.958110 7.079098 3.088984 9 7 0 2.047128 7.544778 8.477748 10 7 0 -0.367486 9.397436 15.460752 11 6 0 4.583912 6.293926 1.190539 12 6 0 5.490725 7.902787 2.174037 13 6 0 4.934193 7.174325 4.540375 14 6 0 3.530553 6.931629 5.060444 15 6 0 2.415894 8.011477 4.920334 16 6 0 1.057781 7.521563 4.581954 17 6 0 0.114326 8.378024 4.147129 18 6 0 0.348594 9.809009 4.258840 19 6 0 1.637726 10.186959 4.202869 20 6 0 2.661921 9.350746 4.358404 21 6 0 3.062428 7.583976 6.292773 22 6 0 2.279181 6.924902 7.358470 23 6 0 0.980100 5.534220 8.859822 24 6 0 1.311010 6.769254 9.346553 25 6 0 0.950093 7.317848 10.667445 26 6 0 0.333244 6.521945 11.641834 27 6 0 -0.009281 7.052164 12.875396 28 6 0 0.268455 8.396363 13.151463 29 6 0 0.889373 9.200570 12.189816 30 6 0 1.226212 8.659896 10.957915 31 6 0 -0.083813 8.950999 14.430707 32 1 0 4.227340 5.638168 0.409578 33 1 0 6.007859 8.813610 2.438860 34 1 0 0.825846 6.470384 4.700349 35 1 0 -0.476834 10.446404 4.570421 36 1 0 3.689821 8.376009 6.689466 37 1 0 0.404595 4.751159 9.331250 38 1 0 0.124002 5.476417 11.443345 39 1 0 -0.485830 6.433001 13.626902 40 1 0 1.102723 10.240354 12.410937 41 1 0 1.706833 9.272968 10.204932 42 1 0 5.317392 8.151940 4.822058 43 1 0 5.576817 6.395617 4.960189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124848 0.000000 3 F 5.947522 5.276733 0.000000 4 O 2.827049 4.932135 4.195600 0.000000 5 H 3.701998 5.067580 4.278302 0.977931 0.000000 6 N 7.610793 7.027973 3.892616 4.851465 4.161997 7 N 5.593686 5.966464 3.876356 2.772026 1.974464 8 N 5.646409 6.179979 2.862171 2.969963 2.553741 9 N 2.567175 5.635253 5.382744 4.192950 5.145284 10 N 9.353291 11.743805 12.354714 11.737264 12.702319 11 C 6.847379 6.495085 4.322588 4.049427 3.206590 12 C 6.915365 6.811077 2.892439 4.277700 3.810866 13 C 4.690908 6.139928 2.742654 2.421598 2.516699 14 C 3.350328 4.911960 2.962604 1.379520 1.911997 15 C 3.672650 3.696249 2.422165 2.480046 2.915570 16 C 3.529874 2.338313 3.595451 2.806023 3.125309 17 C 4.630839 1.341322 3.983325 4.131380 4.341454 18 C 5.560803 2.407729 3.567463 5.047869 5.299835 19 C 5.762633 3.569355 2.346562 4.838787 5.070153 20 C 5.091993 4.064558 1.349586 3.786970 4.026196 21 C 2.868222 4.862845 3.273862 2.399984 3.205467 22 C 1.743887 5.001037 4.696141 2.898169 3.850847 23 C 1.714329 5.958040 7.077765 4.493891 5.399878 24 C 2.543471 6.139600 6.694471 4.927450 5.886304 25 C 3.989172 7.169288 7.759455 6.383214 7.345731 26 C 4.701605 8.070717 9.094921 7.342776 8.292037 27 C 6.077712 9.155551 10.147791 8.678258 9.634385 28 C 6.764294 9.433410 10.042350 9.152656 10.117318 29 C 6.301541 8.686955 8.859049 8.413608 9.368952 30 C 4.985100 7.535670 7.637095 7.028495 7.982501 31 C 8.197969 10.697102 11.308085 10.583746 11.548705 32 H 7.359642 6.751276 5.281373 4.629676 3.694526 33 H 7.416812 7.309859 2.677579 4.962951 4.651020 34 H 2.934767 2.588969 4.471177 2.437622 2.760669 35 H 6.167468 2.684414 4.499453 6.011998 6.316057 36 H 3.746207 5.607809 3.092442 3.329516 4.066183 37 H 2.445146 6.539995 8.106520 5.261984 6.109978 38 H 4.422989 8.098384 9.421744 7.190948 8.108000 39 H 6.776177 9.932058 11.161969 9.469887 10.413482 40 H 7.129276 9.154210 9.010626 9.037113 9.975358 41 H 4.921178 7.096019 6.714303 6.585024 7.511560 42 H 5.274740 6.512123 2.259913 3.356488 3.552076 43 H 4.719516 6.961855 3.799310 2.588718 2.717693 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186112 6.617649 6.142430 0.000000 10 N 15.687094 14.232499 13.667381 7.617418 0.000000 11 C 1.355013 1.320946 2.088208 7.816861 15.420347 12 C 1.321706 2.198747 1.341369 7.191892 14.597583 13 C 3.609451 2.431812 1.454708 4.896456 12.341177 14 C 4.488276 2.868851 2.438508 3.775509 11.377229 15 C 4.922510 3.706744 3.268951 3.606798 10.989472 16 C 5.563665 4.200990 4.199679 4.019522 11.130972 17 C 6.142112 5.139918 5.125342 4.815007 11.369671 18 C 6.390237 5.798514 5.483486 5.080447 11.232319 19 C 5.600075 5.264647 4.682360 5.042154 11.462292 20 C 4.699394 4.181878 3.470490 4.539657 11.508328 21 C 5.779426 4.328918 3.756697 2.409665 9.955139 22 C 7.087382 5.392621 5.042712 1.300338 8.874979 23 C 9.194339 7.252249 7.177311 2.308002 7.766125 24 C 9.303952 7.563767 7.249449 1.377726 6.863536 25 C 10.631883 8.976221 8.576379 2.459625 5.388552 26 C 11.808826 10.034469 9.739150 3.740992 4.831522 27 C 13.044134 11.336934 10.974951 4.879631 3.508943 28 C 13.218409 11.684887 11.179514 5.072720 2.596032 29 C 12.188371 10.800564 10.192174 4.226286 3.509626 30 C 10.859910 9.426260 8.851331 2.840532 4.833154 31 C 14.580490 13.093816 12.552278 6.477352 1.157916 32 H 2.151291 2.100883 3.128821 8.572272 16.179690 33 H 2.152411 3.226342 2.129124 7.332496 14.510533 34 H 5.895725 4.210856 4.476901 4.112736 11.215077 35 H 7.432450 6.882822 6.562928 5.482429 10.941280 36 H 6.022579 4.875149 4.031626 2.566581 9.718051 37 H 10.053656 8.029506 8.069677 3.351222 7.730122 38 H 11.847356 9.944576 9.784301 4.095277 5.635202 39 H 13.955305 12.176082 11.878621 5.845145 3.487820 40 H 12.510008 11.279474 10.571488 4.860865 3.489040 41 H 10.082587 8.800017 8.125305 2.466902 5.651720 42 H 3.931614 3.305278 2.069690 4.942402 12.126455 43 H 4.146894 2.792831 2.085990 5.113951 12.434125 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537704 0.000000 14 C 4.061083 3.621708 1.516436 0.000000 15 C 4.643453 4.124143 2.680862 1.558258 0.000000 16 C 5.044045 5.059090 3.892155 2.586808 1.482898 17 C 5.749964 5.746704 4.983438 3.820577 2.455487 18 C 6.301444 5.866993 5.296087 4.364258 2.818231 19 C 5.736711 4.917236 4.478456 3.862047 2.419302 20 C 4.803496 3.856187 3.151689 2.664491 1.473071 21 C 5.478315 4.791895 2.596577 1.470828 1.576183 22 C 6.614627 6.176457 3.879814 2.616659 2.672796 23 C 8.507792 8.405687 6.081317 4.784646 4.870100 24 C 8.801045 8.378538 6.032486 4.829438 4.728139 25 C 10.201216 9.648703 7.309900 6.184368 5.971513 26 C 11.284934 10.869476 8.486757 7.328391 7.192683 27 C 12.578085 12.062036 9.691513 8.580119 8.371664 28 C 12.888255 12.166331 9.869819 8.845978 8.515346 29 C 11.961701 11.098312 8.887080 7.934222 7.522604 30 C 10.595924 9.793662 7.559158 6.563312 6.187744 31 C 14.288098 13.505561 11.231902 10.244186 9.878179 32 H 1.080306 3.136551 4.463508 4.877407 5.409330 33 H 3.151942 1.080351 2.873392 4.068366 4.438846 34 H 5.145189 5.495010 4.171287 2.767283 2.225222 35 H 7.367348 6.915519 6.323497 5.352842 3.797260 36 H 5.947493 4.884291 2.758822 2.182960 2.210339 37 H 9.279979 9.328836 7.024349 5.724146 5.842189 38 H 11.210672 10.982216 8.583229 7.379950 7.364032 39 H 13.430739 13.001831 10.606186 9.474396 9.312138 40 H 12.393155 11.380374 9.275044 8.418538 7.924736 41 H 9.920260 8.982790 6.848894 5.939157 5.479151 42 H 4.144652 2.665359 1.087160 2.176874 2.906558 43 H 3.899547 3.168851 1.093434 2.117677 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346368 0.000000 18 C 2.416559 1.454331 0.000000 19 C 2.753975 2.365608 1.344559 0.000000 20 C 2.443184 2.735154 2.360381 1.331322 0.000000 21 C 2.636173 3.731704 4.056174 3.629462 2.650220 22 C 3.091417 4.136529 4.653272 4.583699 3.877061 23 C 4.717597 5.571918 6.312025 6.615714 6.136543 24 C 4.830269 5.572630 6.004263 6.184249 5.776737 25 C 6.089852 6.658604 6.902021 7.106010 6.845949 26 C 7.167014 7.724219 8.081684 8.394772 8.153110 27 C 8.374971 8.829260 9.053911 9.367619 9.217264 28 C 8.650133 9.005673 9.004484 9.228135 9.162828 29 C 7.792753 8.121706 7.972642 8.082346 8.030909 30 C 6.478970 6.906704 6.853341 6.937716 6.789115 31 C 10.017208 10.301434 10.217144 10.445093 10.447494 32 H 5.567944 6.196207 6.874402 6.464260 5.641542 33 H 5.546667 6.151557 6.027473 4.908756 3.894672 34 H 1.082954 2.109835 3.401341 3.836609 3.432868 35 H 3.303009 2.192451 1.088433 2.161890 3.331246 36 H 3.478407 4.387214 4.373240 3.697810 2.727735 37 H 5.536932 6.333524 7.163402 7.574221 7.140093 38 H 7.220336 7.852019 8.392789 8.769553 8.464505 39 H 9.240065 9.695845 9.992712 10.364077 10.214041 40 H 8.287751 8.528524 8.198259 8.225658 8.250199 41 H 5.925080 6.327242 6.122758 6.071648 5.924536 42 H 4.312692 5.251527 5.268021 4.250252 2.950193 43 H 4.672526 5.867693 6.283109 5.519443 4.194229 21 22 23 24 25 21 C 0.000000 22 C 1.477689 0.000000 23 C 3.889388 2.423978 0.000000 24 C 3.613421 2.216767 1.368107 0.000000 25 C 4.865238 3.587505 2.539632 1.475117 0.000000 26 C 6.098263 4.721890 3.022187 2.507090 1.401213 27 C 7.283485 5.974088 4.405435 3.778351 2.421990 28 C 7.450362 6.306107 5.207350 4.267523 2.792521 29 C 6.489273 5.518346 4.953708 3.764734 2.421972 30 C 5.127655 4.132185 3.772588 2.485600 1.400610 31 C 8.831396 7.726924 6.621258 5.705626 4.230637 32 H 6.305170 7.330628 9.053286 9.468572 10.898876 33 H 5.004019 6.455449 8.789853 8.599768 9.773838 34 H 2.962803 3.063393 4.266312 4.681017 6.028255 35 H 4.866864 5.269707 6.682154 6.287230 6.999835 36 H 1.085496 2.131474 4.486513 3.911587 4.944707 37 H 4.931661 3.482972 1.080108 2.212358 2.944635 38 H 6.293214 4.840363 2.722285 2.734402 2.162247 39 H 8.228264 6.868806 5.067722 4.654363 3.406350 40 H 6.951886 6.156598 5.896876 4.634908 3.406480 41 H 4.471613 3.734079 4.039270 2.676206 2.146875 42 H 2.751444 4.143638 6.478279 6.199514 7.344219 43 H 3.083850 4.111727 6.089249 6.130000 7.404718 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400080 0.000000 29 C 2.790089 2.427602 1.398947 0.000000 30 C 2.415775 2.790695 2.407987 1.386856 0.000000 31 C 3.721835 2.455631 1.438116 2.455803 3.723062 32 H 11.920931 13.241788 13.624832 12.751735 11.375633 33 H 11.052046 12.174972 12.160375 11.019518 9.770470 34 H 6.959132 8.238161 8.685702 7.971830 6.641641 35 H 8.127883 8.983991 8.853949 7.840524 6.847778 36 H 6.263394 7.328141 7.311878 6.227059 4.936560 37 H 2.911970 4.245808 5.282052 5.310713 4.312693 38 H 1.084578 2.133427 3.385944 3.874575 3.403681 39 H 2.149254 1.084077 2.156335 3.408202 3.874744 40 H 3.874297 3.408347 2.155153 1.084233 2.150434 41 H 3.394048 3.874067 3.394026 2.147847 1.083438 42 H 8.602788 9.717984 9.743228 8.659725 7.392193 43 H 8.494433 9.710100 9.963868 9.061313 7.747738 31 32 33 34 35 31 C 0.000000 32 H 15.038382 0.000000 33 H 13.451087 4.167933 0.000000 34 H 10.082698 5.538362 6.120319 0.000000 35 H 9.980779 7.909551 7.018604 4.185999 0.000000 36 H 8.631207 6.871804 4.861322 3.973707 5.112523 37 H 6.624323 9.746609 9.767555 4.957664 7.475175 38 H 4.586964 11.773171 11.262211 6.851901 8.502874 39 H 2.673581 14.055013 13.153235 9.022485 9.905925 40 H 2.673906 13.227848 11.204387 8.587345 8.000697 41 H 4.600788 10.747729 8.889416 6.239475 6.155735 42 H 11.051590 5.193962 2.567915 4.797544 6.237062 43 H 11.325344 4.806545 3.519885 4.758659 7.294346 36 37 38 39 40 36 H 0.000000 37 H 5.559790 0.000000 38 H 6.612266 2.250706 0.000000 39 H 8.327026 4.698305 2.460664 0.000000 40 H 6.550121 6.332702 4.958752 4.300931 0.000000 41 H 4.134643 4.786011 4.295675 4.958132 2.483393 42 H 2.487249 7.485566 8.830128 10.684448 8.928381 43 H 3.236218 6.968665 8.521117 10.576814 9.503324 41 42 43 41 H 0.000000 42 H 6.577855 0.000000 43 H 7.124833 1.780745 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270156 0.0637327 0.0618220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7272050891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000056 -0.000032 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3326 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3249 240. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000692 -0.000001266 -0.000001009 2 9 -0.000001297 0.000000208 0.000000142 3 9 -0.000001868 0.000001759 0.000001226 4 8 0.000000168 0.000000829 -0.000001139 5 1 -0.000000088 0.000000746 -0.000001414 6 7 -0.000001002 0.000003115 -0.000001770 7 7 -0.000000935 0.000003507 -0.000000764 8 7 -0.000000224 0.000000818 -0.000000705 9 7 -0.000000715 -0.000001557 0.000000031 10 7 0.000000699 -0.000004198 -0.000000217 11 6 0.000000156 0.000001102 0.000000519 12 6 -0.000000292 0.000001313 0.000002620 13 6 -0.000001340 0.000000641 0.000000076 14 6 0.000001220 0.000004045 -0.000001795 15 6 -0.000001148 -0.000001696 -0.000001126 16 6 -0.000001783 0.000001441 0.000000073 17 6 0.000001653 0.000002750 0.000001159 18 6 0.000000171 -0.000001080 0.000000999 19 6 -0.000000887 0.000002367 0.000000557 20 6 0.000001535 0.000002259 0.000000635 21 6 -0.000000154 -0.000000461 0.000002768 22 6 -0.000000382 -0.000000203 -0.000000076 23 6 0.000000879 0.000000993 -0.000001719 24 6 0.000000820 -0.000000607 -0.000000093 25 6 0.000000664 -0.000000522 0.000000359 26 6 0.000001005 -0.000001009 -0.000001905 27 6 0.000000766 -0.000000718 0.000000621 28 6 0.000000515 -0.000004058 -0.000001181 29 6 -0.000000514 -0.000002544 0.000002381 30 6 0.000000147 -0.000004934 -0.000000637 31 6 -0.000000026 -0.000002308 0.000003801 32 1 -0.000000217 0.000003057 -0.000001810 33 1 -0.000000565 0.000002848 0.000000033 34 1 -0.000000001 0.000000529 -0.000000605 35 1 0.000000113 0.000001407 0.000001660 36 1 0.000000027 0.000000893 -0.000000098 37 1 0.000000267 -0.000001556 -0.000001334 38 1 0.000000172 -0.000002402 -0.000000812 39 1 0.000000489 -0.000002998 -0.000000169 40 1 0.000000230 -0.000002513 0.000001315 41 1 0.000000369 -0.000001230 0.000000286 42 1 -0.000000149 0.000001004 0.000000082 43 1 0.000000831 0.000000231 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002225 RMS 0.000000566 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -9.56D-10 DEPred=-8.24D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.01D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00254 0.00685 0.00996 0.01106 Eigenvalues --- 0.01323 0.01451 0.01526 0.01702 0.01782 Eigenvalues --- 0.01789 0.01867 0.01876 0.01985 0.02089 Eigenvalues --- 0.02096 0.02146 0.02151 0.02182 0.02182 Eigenvalues --- 0.02205 0.02211 0.02213 0.02245 0.02323 Eigenvalues --- 0.02399 0.02483 0.02513 0.02527 0.02598 Eigenvalues --- 0.02723 0.03069 0.03433 0.03909 0.04691 Eigenvalues --- 0.05722 0.05862 0.06434 0.06779 0.06991 Eigenvalues --- 0.08428 0.08734 0.09225 0.10485 0.12349 Eigenvalues --- 0.12915 0.15093 0.15803 0.15821 0.15987 Eigenvalues --- 0.16000 0.16001 0.16008 0.16054 0.16114 Eigenvalues --- 0.16353 0.16867 0.17741 0.20311 0.20974 Eigenvalues --- 0.21984 0.22291 0.22755 0.22965 0.23514 Eigenvalues --- 0.23756 0.24026 0.24326 0.24601 0.24858 Eigenvalues --- 0.24998 0.25191 0.26024 0.26246 0.27645 Eigenvalues --- 0.29239 0.30101 0.30645 0.31025 0.32786 Eigenvalues --- 0.33345 0.33858 0.34431 0.34675 0.34916 Eigenvalues --- 0.35012 0.35158 0.35225 0.35297 0.35400 Eigenvalues --- 0.35428 0.35463 0.35562 0.35680 0.35834 Eigenvalues --- 0.35950 0.36005 0.37731 0.40323 0.41953 Eigenvalues --- 0.42500 0.43151 0.44808 0.45756 0.46470 Eigenvalues --- 0.46907 0.47604 0.48002 0.48683 0.50112 Eigenvalues --- 0.50793 0.51561 0.51649 0.52922 0.53762 Eigenvalues --- 0.55034 0.56061 0.56940 0.58516 0.61905 Eigenvalues --- 0.64230 0.68844 1.30274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.49262632D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94707693D-03 Quartic linear search produced a step of 0.18219. Iteration 1 RMS(Cart)= 0.00007822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55035 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60353 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86565 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94468 0.00000 -0.00000 0.00000 0.00000 2.94468 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97855 0.00000 0.00000 0.00001 0.00001 2.97857 R26 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00001 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51583 0.00000 0.00000 0.00000 0.00001 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55334 -0.00000 -0.00000 -0.00001 -0.00001 1.55333 A2 1.87039 0.00000 0.00000 0.00001 0.00001 1.87040 A3 1.79462 -0.00000 -0.00000 -0.00001 -0.00001 1.79462 A4 1.79465 0.00000 -0.00000 -0.00000 -0.00000 1.79464 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09712 A7 2.27428 -0.00000 -0.00000 0.00000 0.00000 2.27428 A8 1.94960 0.00000 -0.00000 -0.00000 -0.00000 1.94960 A9 1.99909 -0.00000 0.00000 0.00000 0.00001 1.99910 A10 2.15919 -0.00000 -0.00000 -0.00001 -0.00001 2.15918 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14191 0.00000 -0.00000 -0.00000 -0.00000 2.14191 A15 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00001 -0.00001 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87375 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97917 -0.00000 -0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 -0.00000 -0.00001 -0.00001 2.00128 A24 2.11808 0.00000 -0.00000 0.00001 0.00001 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03387 0.00000 0.00000 0.00001 0.00001 2.03388 A27 2.14703 0.00000 -0.00000 0.00001 0.00001 2.14704 A28 1.94581 -0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A30 2.10626 -0.00000 -0.00000 -0.00002 -0.00002 2.10624 A31 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A32 2.08505 0.00000 -0.00000 -0.00000 -0.00000 2.08505 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 -0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00001 0.00001 2.01290 A38 2.06694 0.00000 -0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 -0.00000 -0.00001 -0.00001 2.18267 A40 2.16057 -0.00000 -0.00000 -0.00002 -0.00002 2.16055 A41 2.06203 0.00000 -0.00000 -0.00000 -0.00000 2.06202 A42 2.13203 -0.00000 0.00000 -0.00001 -0.00001 2.13202 A43 2.07960 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0.00000 2.10659 A62 2.10044 -0.00000 0.00000 0.00000 0.00000 2.10044 A63 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A64 2.08733 0.00000 -0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09264 0.00000 -0.00000 0.00000 0.00000 2.09264 A70 2.08781 0.00000 -0.00000 -0.00000 -0.00000 2.08781 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10585 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 A77 3.14161 -0.00000 -0.00001 -0.00000 -0.00001 3.14160 D1 0.00927 0.00000 -0.00000 0.00003 0.00002 0.00929 D2 3.13851 0.00000 -0.00000 0.00003 0.00002 3.13853 D3 -0.01048 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-0.00000 -0.00000 -3.13953 D112 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-3.487317D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612018 5.315526 7.281275 2 9 0 -1.115600 7.946072 3.831016 3 9 0 3.889036 9.618363 3.864603 4 8 0 3.104907 5.629129 4.901128 5 1 0 3.257011 5.388152 3.965640 6 7 0 5.277257 7.434410 0.956686 7 7 0 4.369523 6.034369 2.467864 8 7 0 4.958111 7.079117 3.088985 9 7 0 2.047136 7.544773 8.477744 10 7 0 -0.367449 9.397465 15.460747 11 6 0 4.583968 6.293916 1.190544 12 6 0 5.490659 7.902844 2.174035 13 6 0 4.934197 7.174339 4.540375 14 6 0 3.530560 6.931633 5.060443 15 6 0 2.415881 8.011460 4.920323 16 6 0 1.057776 7.521529 4.581946 17 6 0 0.114308 8.377979 4.147132 18 6 0 0.348555 9.808965 4.258856 19 6 0 1.637678 10.186952 4.202886 20 6 0 2.661882 9.350745 4.358420 21 6 0 3.062426 7.583975 6.292770 22 6 0 2.279190 6.924895 7.358468 23 6 0 0.980101 5.534221 8.859809 24 6 0 1.311013 6.769253 9.346546 25 6 0 0.950093 7.317851 10.667435 26 6 0 0.333126 6.521989 11.641782 27 6 0 -0.009390 7.052213 12.875347 28 6 0 0.268472 8.396375 13.151458 29 6 0 0.889504 9.200543 12.189853 30 6 0 1.226333 8.659863 10.957949 31 6 0 -0.083783 8.951014 14.430707 32 1 0 4.227443 5.638133 0.409582 33 1 0 6.007722 8.813708 2.438858 34 1 0 0.825860 6.470344 4.700330 35 1 0 -0.476884 10.446342 4.570445 36 1 0 3.689797 8.376029 6.689454 37 1 0 0.404598 4.751158 9.331235 38 1 0 0.123777 5.476489 11.443261 39 1 0 -0.486031 6.433079 13.626819 40 1 0 1.102952 10.240298 12.411006 41 1 0 1.707044 9.272905 10.204998 42 1 0 5.317392 8.151953 4.822063 43 1 0 5.576828 6.395630 4.960179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124838 0.000000 3 F 5.947509 5.276748 0.000000 4 O 2.827041 4.932144 4.195620 0.000000 5 H 3.701988 5.067624 4.278357 0.977928 0.000000 6 N 7.610787 7.027958 3.892658 4.851471 4.162015 7 N 5.593701 5.966520 3.876436 2.772048 1.974490 8 N 5.646405 6.179983 2.862215 2.969966 2.553747 9 N 2.567179 5.635249 5.382699 4.192941 5.145279 10 N 9.353304 11.743804 12.354636 11.737256 12.702315 11 C 6.847389 6.495136 4.322669 4.049445 3.206615 12 C 6.915343 6.811029 2.892442 4.277690 3.810867 13 C 4.690905 6.139935 2.742678 2.421594 2.516691 14 C 3.350329 4.911963 2.962609 1.379522 1.912003 15 C 3.672649 3.696245 2.422161 2.480046 2.915590 16 C 3.529873 2.338311 3.595459 2.806030 3.125342 17 C 4.630832 1.341323 3.983333 4.131389 4.341497 18 C 5.560787 2.407731 3.567460 5.047873 5.299875 19 C 5.762632 3.569366 2.346559 4.838808 5.070207 20 C 5.091983 4.064558 1.349585 3.786982 4.026238 21 C 2.868220 4.862844 3.273837 2.399979 3.205470 22 C 1.743888 5.001032 4.696112 2.898161 3.850843 23 C 1.714327 5.957999 7.077725 4.493880 5.399866 24 C 2.543476 6.139579 6.694425 4.927441 5.886297 25 C 3.989177 7.169267 7.759399 6.383205 7.345725 26 C 4.701610 8.070618 9.094863 7.342777 8.292035 27 C 6.077720 9.155469 10.147727 8.678259 9.634384 28 C 6.764303 9.433402 10.042281 9.152647 10.117313 29 C 6.301549 8.687019 8.858981 8.413591 9.368943 30 C 4.985105 7.535737 7.637033 7.028475 7.982489 31 C 8.197981 10.697103 11.308015 10.583739 11.548702 32 H 7.359666 6.751362 5.281469 4.629704 3.694560 33 H 7.416771 7.309762 2.677508 4.962928 4.651011 34 H 2.934778 2.588967 4.471186 2.437626 2.760689 35 H 6.167445 2.684411 4.499446 6.011998 6.316094 36 H 3.746211 5.607796 3.092389 3.329515 4.066187 37 H 2.445140 6.539946 8.106482 5.261972 6.109962 38 H 4.422996 8.098220 9.421695 7.190962 8.108007 39 H 6.776183 9.931931 11.161904 9.469891 10.413482 40 H 7.129283 9.154326 9.010553 9.037089 9.975345 41 H 4.921183 7.096158 6.714242 6.584996 7.511544 42 H 5.274736 6.512139 2.259931 3.356484 3.552073 43 H 4.719516 6.961859 3.799334 2.588707 2.717659 6 7 8 9 10 6 N 0.000000 7 N 2.251168 0.000000 8 N 2.185128 1.350454 0.000000 9 N 8.186097 6.617663 6.142422 0.000000 10 N 15.687068 14.232510 13.667364 7.617415 0.000000 11 C 1.355015 1.320945 2.088205 7.816870 15.420352 12 C 1.321707 2.198745 1.341368 7.191858 14.597536 13 C 3.609453 2.431808 1.454707 4.896450 12.341162 14 C 4.488268 2.868868 2.438504 3.775505 11.377220 15 C 4.922487 3.706772 3.268945 3.606801 10.989471 16 C 5.563643 4.201030 4.199676 4.019529 11.130980 17 C 6.142093 5.139971 5.125344 4.815004 11.369667 18 C 6.390222 5.798570 5.483492 5.080429 11.232291 19 C 5.600074 5.264715 4.682381 5.042141 11.462254 20 C 4.699395 4.181936 3.470509 4.539635 11.508289 21 C 5.779415 4.328936 3.756694 2.409660 9.955129 22 C 7.087371 5.392638 5.042707 1.300337 8.874978 23 C 9.194326 7.252261 7.177303 2.307998 7.766140 24 C 9.303939 7.563783 7.249442 1.377724 6.863541 25 C 10.631867 8.976235 8.576370 2.459623 5.388558 26 C 11.808819 10.034493 9.739159 3.740996 4.831528 27 C 13.044125 11.336957 10.974957 4.879633 3.508948 28 C 13.218388 11.684900 11.179502 5.072718 2.596034 29 C 12.188340 10.800567 10.192145 4.226279 3.509624 30 C 10.859880 9.426262 8.851301 2.840521 4.833155 31 C 14.580469 13.093829 12.552265 6.477352 1.157916 32 H 2.151289 2.100884 3.128819 8.572296 16.179715 33 H 2.152412 3.226339 2.129121 7.332434 14.510451 34 H 5.895696 4.210882 4.476889 4.112757 11.215106 35 H 7.432437 6.882878 6.562934 5.482405 10.941243 36 H 6.022566 4.875164 4.031623 2.566575 9.718033 37 H 10.053642 8.029516 8.069669 3.351218 7.730145 38 H 11.847365 9.944613 9.784331 4.095289 5.635207 39 H 13.955301 12.176110 11.878636 5.845149 3.487828 40 H 12.509967 11.279468 10.571443 4.860853 3.489035 41 H 10.082548 8.800009 8.125257 2.466883 5.651719 42 H 3.931618 3.305280 2.069691 4.942393 12.126430 43 H 4.146899 2.792800 2.085985 5.113954 12.434121 11 12 13 14 15 11 C 0.000000 12 C 2.092366 0.000000 13 C 3.481260 2.537703 0.000000 14 C 4.061092 3.621683 1.516434 0.000000 15 C 4.643470 4.124094 2.680867 1.558259 0.000000 16 C 5.044074 5.059040 3.892160 2.586812 1.482896 17 C 5.750009 5.746653 4.983445 3.820581 2.455484 18 C 6.301495 5.866942 5.296095 4.364257 2.818226 19 C 5.736773 4.917199 4.478479 3.862060 2.419314 20 C 4.803547 3.856155 3.151708 2.664496 1.473070 21 C 5.478326 4.791865 2.596578 1.470827 1.576190 22 C 6.614637 6.176428 3.879811 2.616657 2.672800 23 C 8.507798 8.405658 6.081313 4.784641 4.870085 24 C 8.801054 8.378507 6.032482 4.829435 4.728135 25 C 10.201224 9.648669 7.309894 6.184363 5.971510 26 C 11.284948 10.869459 8.486778 7.328398 7.192663 27 C 12.578099 12.062014 9.691528 8.580123 8.371648 28 C 12.888263 12.166291 9.869808 8.845972 8.515345 29 C 11.961703 11.098254 8.887044 7.934205 7.522619 30 C 10.595925 9.793605 7.559120 6.563294 6.187760 31 C 14.288107 13.505520 11.231891 10.244180 9.878182 32 H 1.080306 3.136546 4.463505 4.877426 5.409364 33 H 3.151939 1.080351 2.873388 4.068322 4.438760 34 H 5.145202 5.494959 4.171286 2.767286 2.225220 35 H 7.367401 6.915470 6.323504 5.352839 3.797256 36 H 5.947499 4.884262 2.758828 2.182960 2.210339 37 H 9.279983 9.328808 7.024344 5.724140 5.842172 38 H 11.210695 10.982220 8.583278 7.379972 7.364003 39 H 13.430755 13.001819 10.606215 9.474406 9.312113 40 H 12.393151 11.380300 9.274987 8.418511 7.924761 41 H 9.920255 8.982716 6.848829 5.939126 5.479187 42 H 4.144653 2.665358 1.087160 2.176872 2.906571 43 H 3.899521 3.168868 1.093435 2.117679 3.550223 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753989 2.365618 1.344562 0.000000 20 C 2.443185 2.735151 2.360373 1.331325 0.000000 21 C 2.636179 3.731703 4.056166 3.629464 2.650212 22 C 3.091423 4.136526 4.653258 4.583695 3.877047 23 C 4.717577 5.571883 6.311977 6.615682 6.136509 24 C 4.830265 5.572613 6.004229 6.184224 5.776708 25 C 6.089849 6.658586 6.901984 7.105978 6.845916 26 C 7.166971 7.724141 8.081586 8.394700 8.153056 27 C 8.374938 8.829195 9.053824 9.367551 9.217212 28 C 8.650138 9.005665 9.004454 9.228101 9.162792 29 C 7.792794 8.121754 7.972673 8.082352 8.030892 30 C 6.479014 6.906757 6.853377 6.937730 6.789102 31 C 10.017218 10.301433 10.217120 10.445061 10.447460 32 H 5.567997 6.196282 6.874483 6.464347 5.641612 33 H 5.546577 6.151455 6.027363 4.908653 3.894582 34 H 1.082954 2.109836 3.401339 3.836623 3.432869 35 H 3.303005 2.192447 1.088433 2.161887 3.331237 36 H 3.478404 4.387201 4.373216 3.697791 2.727710 37 H 5.536907 6.333485 7.163350 7.574187 7.140058 38 H 7.220261 7.851893 8.392648 8.769458 8.464444 39 H 9.240010 9.695747 9.992591 10.363987 10.213978 40 H 8.287818 8.528614 8.198336 8.225693 8.250195 41 H 5.925165 6.327357 6.122864 6.071709 5.924547 42 H 4.312704 5.251543 5.268039 4.250282 2.950220 43 H 4.672531 5.867699 6.283117 5.519467 4.194250 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889377 2.423970 0.000000 24 C 3.613415 2.216764 1.368108 0.000000 25 C 4.865231 3.587503 2.539635 1.475118 0.000000 26 C 6.098263 4.721893 3.022190 2.507092 1.401212 27 C 7.283484 5.974090 4.405443 3.778355 2.421992 28 C 7.450354 6.306106 5.207359 4.267526 2.792524 29 C 6.489257 5.518340 4.953717 3.764735 2.421973 30 C 5.127638 4.132177 3.772593 2.485598 1.400608 31 C 8.831389 7.726924 6.621271 5.705631 4.230642 32 H 6.305193 7.330652 9.053307 9.468596 10.898900 33 H 5.003964 6.455396 8.789802 8.599711 9.773775 34 H 2.962814 3.063410 4.266308 4.681030 6.028271 35 H 4.866853 5.269687 6.682094 6.287186 6.999787 36 H 1.085496 2.131475 4.486510 3.911583 4.944700 37 H 4.931650 3.482964 1.080108 2.212358 2.944641 38 H 6.293227 4.840373 2.722287 2.734406 2.162248 39 H 8.228267 6.868810 5.067728 4.654365 3.406350 40 H 6.951863 6.156588 5.896885 4.634907 3.406480 41 H 4.471585 3.734065 4.039274 2.676202 2.146872 42 H 2.751445 4.143633 6.478272 6.199506 7.344209 43 H 3.083858 4.111731 6.089256 6.130007 7.404724 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790087 2.427599 1.398947 0.000000 30 C 2.415771 2.790692 2.407988 1.386858 0.000000 31 C 3.721838 2.455632 1.438119 2.455805 3.723066 32 H 11.920957 13.241815 13.624858 12.751759 11.375656 33 H 11.052005 12.174925 12.160303 11.019423 9.770377 34 H 6.959109 8.238150 8.685726 7.971887 6.641699 35 H 8.127759 8.983878 8.853909 7.840562 6.847822 36 H 6.263406 7.328148 7.311866 6.227026 4.936524 37 H 2.911971 4.245817 5.282068 5.310730 4.312704 38 H 1.084578 2.133426 3.385943 3.874573 3.403678 39 H 2.149255 1.084077 2.156333 3.408199 3.874741 40 H 3.874295 3.408344 2.155152 1.084233 2.150436 41 H 3.394044 3.874065 3.394027 2.147849 1.083439 42 H 8.602805 9.717994 9.743211 8.659680 7.392147 43 H 8.494480 9.710139 9.963868 9.061276 7.747697 31 32 33 34 35 31 C 0.000000 32 H 15.038410 0.000000 33 H 13.451012 4.167929 0.000000 34 H 10.082728 5.538398 6.120237 0.000000 35 H 9.980747 7.909635 7.018495 4.185997 0.000000 36 H 8.631194 6.871821 4.861266 3.973712 5.112497 37 H 6.624343 9.746628 9.767506 4.957655 7.475109 38 H 4.586964 11.773201 11.262198 6.851845 8.502695 39 H 2.673581 14.055039 13.153201 9.022452 9.905770 40 H 2.673908 13.227870 11.204270 8.587425 8.000796 41 H 4.600792 10.747751 8.889299 6.239568 6.155866 42 H 11.051571 5.193964 2.567906 4.797550 6.237080 43 H 11.325343 4.806514 3.519920 4.758655 7.294353 36 37 38 39 40 36 H 0.000000 37 H 5.559787 0.000000 38 H 6.612300 2.250693 0.000000 39 H 8.327042 4.698310 2.460662 0.000000 40 H 6.550071 6.332721 4.958749 4.300929 0.000000 41 H 4.134580 4.786024 4.295673 4.958129 2.483394 42 H 2.487252 7.485558 8.830175 10.684473 8.928311 43 H 3.236241 6.968671 8.521204 10.576876 9.503255 41 42 43 41 H 0.000000 42 H 6.577776 0.000000 43 H 7.124750 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270137 0.0637327 0.0618222 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7272075277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000076 -0.000054 0.000039 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2775 1244. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000516 0.000001476 -0.000000986 2 9 -0.000000602 0.000001007 0.000000031 3 9 -0.000000184 0.000000701 0.000000845 4 8 -0.000000296 0.000001441 -0.000000298 5 1 -0.000000102 0.000001114 -0.000002894 6 7 -0.000001548 0.000000983 0.000002365 7 7 0.000001972 0.000000857 -0.000000951 8 7 -0.000001976 0.000002873 -0.000000721 9 7 -0.000000639 -0.000001179 -0.000001202 10 7 0.000000789 -0.000004508 0.000000203 11 6 -0.000002729 0.000002517 -0.000002898 12 6 0.000002385 0.000003343 0.000001517 13 6 -0.000001079 0.000001456 -0.000000492 14 6 0.000000622 0.000002223 -0.000000693 15 6 -0.000001135 -0.000000439 0.000000259 16 6 0.000000144 0.000000230 -0.000000152 17 6 0.000000336 0.000002338 0.000000935 18 6 -0.000000032 0.000000009 0.000001193 19 6 -0.000001206 -0.000000086 0.000001632 20 6 0.000001182 0.000002648 -0.000000225 21 6 0.000000155 0.000000424 0.000001184 22 6 0.000001132 -0.000000497 -0.000000566 23 6 0.000001085 -0.000001324 0.000000807 24 6 -0.000000771 -0.000001199 -0.000000535 25 6 0.000000374 -0.000001888 0.000000167 26 6 0.000000084 -0.000001362 0.000000253 27 6 0.000001070 -0.000002713 -0.000001199 28 6 0.000000452 -0.000002934 0.000000762 29 6 0.000000077 -0.000003337 0.000000818 30 6 0.000000482 -0.000001643 0.000000712 31 6 0.000000065 -0.000002091 0.000001463 32 1 -0.000000364 0.000002737 -0.000001346 33 1 -0.000000338 0.000002532 -0.000000090 34 1 -0.000000174 0.000000766 -0.000000310 35 1 -0.000000286 0.000001349 0.000001393 36 1 0.000000110 0.000000416 0.000000066 37 1 0.000000371 -0.000001569 -0.000000923 38 1 0.000000184 -0.000002427 -0.000000978 39 1 0.000000419 -0.000003135 -0.000000145 40 1 0.000000274 -0.000002131 0.000001258 41 1 0.000000104 -0.000001370 0.000000672 42 1 -0.000000076 0.000001485 -0.000000151 43 1 0.000000184 0.000000907 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004508 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002679 RMS 0.000000535 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.06D-10 DEPred=-3.49D-10 R= 5.91D-01 Trust test= 5.91D-01 RLast= 3.05D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00194 0.00229 0.00544 0.00990 0.01121 Eigenvalues --- 0.01325 0.01450 0.01527 0.01699 0.01783 Eigenvalues --- 0.01796 0.01871 0.01875 0.02027 0.02085 Eigenvalues --- 0.02096 0.02145 0.02150 0.02182 0.02182 Eigenvalues --- 0.02205 0.02209 0.02214 0.02300 0.02379 Eigenvalues --- 0.02424 0.02483 0.02516 0.02543 0.02588 Eigenvalues --- 0.02920 0.03327 0.03797 0.04290 0.04693 Eigenvalues --- 0.05749 0.05866 0.06424 0.06691 0.06976 Eigenvalues --- 0.08438 0.08729 0.09181 0.10622 0.12573 Eigenvalues --- 0.12895 0.14871 0.15812 0.15835 0.15981 Eigenvalues --- 0.15998 0.16000 0.16003 0.16020 0.16068 Eigenvalues --- 0.16333 0.17111 0.17736 0.20276 0.20929 Eigenvalues --- 0.22003 0.22339 0.22707 0.22918 0.23657 Eigenvalues --- 0.23798 0.24098 0.24308 0.24588 0.24883 Eigenvalues --- 0.24989 0.25133 0.25978 0.26139 0.27863 Eigenvalues --- 0.29745 0.30180 0.30882 0.31200 0.32740 Eigenvalues --- 0.33363 0.34195 0.34429 0.34795 0.34937 Eigenvalues --- 0.35069 0.35193 0.35231 0.35292 0.35398 Eigenvalues --- 0.35438 0.35507 0.35617 0.35693 0.35880 Eigenvalues --- 0.35949 0.36032 0.38201 0.40016 0.41925 Eigenvalues --- 0.42498 0.42974 0.45294 0.45779 0.46381 Eigenvalues --- 0.46593 0.47673 0.48034 0.48928 0.49755 Eigenvalues --- 0.50713 0.51169 0.51669 0.52481 0.53644 Eigenvalues --- 0.54960 0.55680 0.57135 0.58495 0.61847 Eigenvalues --- 0.64260 0.68537 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.07377353D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93653077D-03 Quartic linear search produced a step of -0.28889. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 0.00000 -0.00000 -0.00000 2.55035 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49622 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94468 -0.00000 -0.00000 -0.00001 -0.00001 2.94468 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00001 0.00001 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79242 0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64676 R39 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04956 R41 2.64576 0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87040 -0.00000 -0.00000 0.00000 -0.00000 1.87040 A3 1.79462 0.00000 0.00000 -0.00000 0.00000 1.79462 A4 1.79464 0.00000 0.00000 -0.00000 -0.00000 1.79464 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A7 2.27428 -0.00000 -0.00000 -0.00000 -0.00000 2.27428 A8 1.94960 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99910 -0.00000 -0.00000 0.00000 -0.00000 1.99910 A10 2.15918 0.00000 0.00000 -0.00000 -0.00000 2.15918 A11 2.12490 0.00000 -0.00000 0.00000 0.00000 2.12490 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14191 0.00000 0.00000 0.00000 0.00000 2.14191 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00128 0.00000 0.00000 -0.00000 0.00000 2.00128 A24 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13953 D112 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.887314D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612044 5.315511 7.281283 2 9 0 -1.115598 7.946070 3.831042 3 9 0 3.889039 9.618354 3.864603 4 8 0 3.104924 5.629126 4.901122 5 1 0 3.257027 5.388157 3.965631 6 7 0 5.277215 7.434424 0.956676 7 7 0 4.369528 6.034364 2.467863 8 7 0 4.958105 7.079123 3.088976 9 7 0 2.047138 7.544767 8.477742 10 7 0 -0.367486 9.397489 15.460725 11 6 0 4.583938 6.293924 1.190540 12 6 0 5.490638 7.902855 2.174023 13 6 0 4.934203 7.174346 4.540366 14 6 0 3.530573 6.931632 5.060442 15 6 0 2.415890 8.011451 4.920326 16 6 0 1.057783 7.521520 4.581955 17 6 0 0.114312 8.377974 4.147155 18 6 0 0.348562 9.808958 4.258886 19 6 0 1.637684 10.186949 4.202905 20 6 0 2.661888 9.350738 4.358427 21 6 0 3.062439 7.583968 6.292774 22 6 0 2.279207 6.924884 7.358473 23 6 0 0.980140 5.534200 8.859824 24 6 0 1.311026 6.769243 9.346550 25 6 0 0.950096 7.317848 10.667434 26 6 0 0.333089 6.522001 11.641767 27 6 0 -0.009435 7.052231 12.875327 28 6 0 0.268456 8.396385 13.151447 29 6 0 0.889525 9.200538 12.189854 30 6 0 1.226363 8.659852 10.957955 31 6 0 -0.083809 8.951032 14.430690 32 1 0 4.227407 5.638141 0.409581 33 1 0 6.007694 8.813726 2.438839 34 1 0 0.825870 6.470333 4.700331 35 1 0 -0.476874 10.446335 4.570483 36 1 0 3.689805 8.376028 6.689456 37 1 0 0.404656 4.751128 9.331257 38 1 0 0.123712 5.476508 11.443239 39 1 0 -0.486107 6.433108 13.626789 40 1 0 1.102995 10.240288 12.411012 41 1 0 1.707102 9.272884 10.205013 42 1 0 5.317394 8.151964 4.822050 43 1 0 5.576844 6.395642 4.960164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124844 0.000000 3 F 5.947509 5.276746 0.000000 4 O 2.827050 4.932150 4.195610 0.000000 5 H 3.701999 5.067630 4.278342 0.977929 0.000000 6 N 7.610777 7.027931 3.892637 4.851454 4.161993 7 N 5.593700 5.966530 3.876433 2.772037 1.974475 8 N 5.646405 6.179977 2.862200 2.969957 2.553734 9 N 2.567178 5.635226 5.382696 4.192947 5.145284 10 N 9.353306 11.743756 12.354628 11.737265 12.702323 11 C 6.847379 6.495116 4.322653 4.049427 3.206593 12 C 6.915342 6.811016 2.892425 4.277680 3.810851 13 C 4.690910 6.139934 2.742662 2.421593 2.516687 14 C 3.350333 4.911966 2.962601 1.379522 1.912003 15 C 3.672653 3.696244 2.422159 2.480042 2.915583 16 C 3.529880 2.338311 3.595457 2.806031 3.125342 17 C 4.630835 1.341323 3.983332 4.131391 4.341499 18 C 5.560785 2.407731 3.567459 5.047870 5.299872 19 C 5.762636 3.569367 2.346560 4.838806 5.070204 20 C 5.091985 4.064557 1.349585 3.786977 4.026230 21 C 2.868221 4.862843 3.273837 2.399980 3.205471 22 C 1.743888 5.001029 4.696111 2.898166 3.850848 23 C 1.714327 5.958010 7.077728 4.493889 5.399876 24 C 2.543477 6.139564 6.694425 4.927450 5.886306 25 C 3.989178 7.169241 7.759396 6.383213 7.345733 26 C 4.701613 8.070570 9.094859 7.342791 8.292049 27 C 6.077723 9.155416 10.147721 8.678272 9.634396 28 C 6.764306 9.433363 10.042275 9.152657 10.117322 29 C 6.301550 8.686999 8.858976 8.413595 9.368946 30 C 4.985105 7.535725 7.637029 7.028478 7.982491 31 C 8.197984 10.697059 11.308008 10.583749 11.548711 32 H 7.359654 6.751343 5.281455 4.629686 3.694540 33 H 7.416772 7.309743 2.677486 4.962921 4.650998 34 H 2.934790 2.588969 4.471183 2.437629 2.760691 35 H 6.167444 2.684412 4.499446 6.011997 6.316092 36 H 3.746213 5.607788 3.092388 3.329518 4.066189 37 H 2.445140 6.539969 8.106487 5.261979 6.109973 38 H 4.423000 8.098159 9.421693 7.190981 8.108026 39 H 6.776186 9.931866 11.161898 9.469907 10.413498 40 H 7.129283 9.154315 9.010547 9.037089 9.975344 41 H 4.921182 7.096167 6.714239 6.584993 7.511542 42 H 5.274743 6.512132 2.259912 3.356484 3.552069 43 H 4.719525 6.961862 3.799318 2.588710 2.717660 6 7 8 9 10 6 N 0.000000 7 N 2.251167 0.000000 8 N 2.185126 1.350454 0.000000 9 N 8.186087 6.617663 6.142422 0.000000 10 N 15.687055 14.232511 13.667366 7.617416 0.000000 11 C 1.355016 1.320945 2.088205 7.816858 15.420340 12 C 1.321707 2.198747 1.341367 7.191857 14.597534 13 C 3.609450 2.431807 1.454706 4.896457 12.341171 14 C 4.488258 2.868868 2.438500 3.775507 11.377222 15 C 4.922465 3.706771 3.268935 3.606797 10.989463 16 C 5.563617 4.201032 4.199668 4.019518 11.130961 17 C 6.142069 5.139980 5.125338 4.814980 11.369626 18 C 6.390198 5.798577 5.483482 5.080400 11.232240 19 C 5.600052 5.264722 4.682372 5.042124 11.462219 20 C 4.699373 4.181938 3.470498 4.539626 11.508271 21 C 5.779407 4.328938 3.756693 2.409659 9.955127 22 C 7.087361 5.392636 5.042706 1.300337 8.874979 23 C 9.194316 7.252260 7.177303 2.307997 7.766143 24 C 9.303929 7.563783 7.249444 1.377724 6.863542 25 C 10.631856 8.976235 8.576371 2.459622 5.388559 26 C 11.808813 10.034497 9.739167 3.740998 4.831529 27 C 13.044117 11.336961 10.974964 4.879635 3.508948 28 C 13.218376 11.684900 11.179503 5.072719 2.596035 29 C 12.188325 10.800564 10.192140 4.226277 3.509625 30 C 10.859865 9.426257 8.851295 2.840517 4.833156 31 C 14.580457 13.093830 12.552267 6.477353 1.157915 32 H 2.151288 2.100885 3.128819 8.572283 16.179699 33 H 2.152412 3.226342 2.129122 7.332436 14.510452 34 H 5.895668 4.210878 4.476880 4.112753 11.215097 35 H 7.432412 6.882885 6.562924 5.482373 10.941179 36 H 6.022562 4.875168 4.031625 2.566577 9.718032 37 H 10.053633 8.029513 8.069668 3.351217 7.730152 38 H 11.847364 9.944623 9.784346 4.095294 5.635207 39 H 13.955296 12.176116 11.878648 5.845151 3.487828 40 H 12.509948 11.279462 10.571433 4.860849 3.489036 41 H 10.082529 8.800001 8.125244 2.466876 5.651720 42 H 3.931614 3.305280 2.069690 4.942403 12.126442 43 H 4.146899 2.792794 2.085984 5.113968 12.434143 11 12 13 14 15 11 C 0.000000 12 C 2.092368 0.000000 13 C 3.481258 2.537701 0.000000 14 C 4.061083 3.621678 1.516433 0.000000 15 C 4.643450 4.124082 2.680861 1.558256 0.000000 16 C 5.044051 5.059027 3.892158 2.586814 1.482896 17 C 5.749990 5.746640 4.983441 3.820581 2.455482 18 C 6.301478 5.866927 5.296085 4.364251 2.818222 19 C 5.736758 4.917185 4.478470 3.862057 2.419315 20 C 4.803529 3.856140 3.151698 2.664491 1.473070 21 C 5.478318 4.791864 2.596580 1.470827 1.576193 22 C 6.614626 6.176426 3.879815 2.616659 2.672802 23 C 8.507787 8.405656 6.081317 4.784644 4.870092 24 C 8.801043 8.378507 6.032489 4.829438 4.728135 25 C 10.201212 9.648668 7.309902 6.184365 5.971506 26 C 11.284940 10.869464 8.486796 7.328406 7.192655 27 C 12.578090 12.062018 9.691545 8.580129 8.371640 28 C 12.888251 12.166290 9.869817 8.845974 8.515339 29 C 11.961688 11.098247 8.887043 7.934202 7.522616 30 C 10.595910 9.793598 7.559117 6.563290 6.187759 31 C 14.288095 13.505519 11.231900 10.244182 9.878175 32 H 1.080307 3.136548 4.463504 4.877418 5.409345 33 H 3.151941 1.080351 2.873389 4.068318 4.438748 34 H 5.145175 5.494945 4.171286 2.767290 2.225220 35 H 7.367384 6.915455 6.323494 5.352833 3.797253 36 H 5.947496 4.884264 2.758832 2.182961 2.210339 37 H 9.279973 9.328806 7.024346 5.724143 5.842182 38 H 11.210692 10.982232 8.583306 7.379985 7.363994 39 H 13.430748 13.001826 10.606238 9.474414 9.312102 40 H 12.393133 11.380289 9.274979 8.418504 7.924758 41 H 9.920237 8.982702 6.848816 5.939117 5.479189 42 H 4.144651 2.665355 1.087160 2.176871 2.906566 43 H 3.899523 3.168866 1.093435 2.117680 3.550220 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454328 0.000000 19 C 2.753992 2.365620 1.344562 0.000000 20 C 2.443186 2.735150 2.360371 1.331326 0.000000 21 C 2.636181 3.731700 4.056157 3.629461 2.650211 22 C 3.091424 4.136520 4.653247 4.583691 3.877046 23 C 4.717587 5.571890 6.311978 6.615688 6.136514 24 C 4.830260 5.572597 6.004208 6.184213 5.776704 25 C 6.089838 6.658561 6.901953 7.105959 6.845907 26 C 7.166950 7.724099 8.081538 8.394669 8.153042 27 C 8.374916 8.829150 9.053770 9.367516 9.217195 28 C 8.650123 9.005630 9.004411 9.228072 9.162778 29 C 7.792787 8.121734 7.972644 8.082332 8.030882 30 C 6.479012 6.906743 6.853357 6.937716 6.789096 31 C 10.017201 10.301395 10.217072 10.445028 10.447444 32 H 5.567974 6.196265 6.874468 6.464335 5.641597 33 H 5.546563 6.151437 6.027341 4.908631 3.894563 34 H 1.082954 2.109837 3.401340 3.836627 3.432870 35 H 3.303006 2.192447 1.088433 2.161886 3.331235 36 H 3.478402 4.387191 4.373198 3.697779 2.727704 37 H 5.536923 6.333501 7.163361 7.574200 7.140067 38 H 7.220234 7.851843 8.392592 8.769424 8.464429 39 H 9.239981 9.695693 9.992528 10.363946 10.213959 40 H 8.287815 8.528601 8.198315 8.225677 8.250186 41 H 5.925173 6.327360 6.122861 6.071708 5.924546 42 H 4.312700 5.251535 5.268024 4.250266 2.950206 43 H 4.672532 5.867699 6.283109 5.519460 4.194241 21 22 23 24 25 21 C 0.000000 22 C 1.477686 0.000000 23 C 3.889378 2.423970 0.000000 24 C 3.613415 2.216765 1.368108 0.000000 25 C 4.865229 3.587503 2.539636 1.475118 0.000000 26 C 6.098266 4.721896 3.022190 2.507092 1.401212 27 C 7.283485 5.974093 4.405444 3.778355 2.421992 28 C 7.450352 6.306107 5.207362 4.267527 2.792525 29 C 6.489252 5.518339 4.953720 3.764736 2.421973 30 C 5.127632 4.132175 3.772595 2.485597 1.400607 31 C 8.831388 7.726926 6.621274 5.705633 4.230644 32 H 6.305185 7.330640 9.053295 9.468584 10.898887 33 H 5.003963 6.455396 8.789803 8.599713 9.773777 34 H 2.962820 3.063416 4.266324 4.681033 6.028269 35 H 4.866844 5.269676 6.682096 6.287162 6.999749 36 H 1.085497 2.131476 4.486509 3.911584 4.944700 37 H 4.931650 3.482964 1.080109 2.212359 2.944643 38 H 6.293234 4.840379 2.722284 2.734408 2.162248 39 H 8.228270 6.868813 5.067728 4.654366 3.406351 40 H 6.951855 6.156585 5.896889 4.634907 3.406480 41 H 4.471576 3.734060 4.039277 2.676201 2.146872 42 H 2.751449 4.143639 6.478277 6.199516 7.344219 43 H 3.083862 4.111738 6.089262 6.130021 7.404741 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407618 1.400077 0.000000 29 C 2.790086 2.427597 1.398946 0.000000 30 C 2.415769 2.790691 2.407988 1.386858 0.000000 31 C 3.721839 2.455632 1.438119 2.455806 3.723067 32 H 11.920945 13.241802 13.624843 12.751743 11.375640 33 H 11.052015 12.174933 12.160304 11.019418 9.770371 34 H 6.959097 8.238137 8.685720 7.971889 6.641704 35 H 8.127699 8.983812 8.853855 7.840527 6.847798 36 H 6.263413 7.328152 7.311865 6.227018 4.936515 37 H 2.911970 4.245819 5.282073 5.310737 4.312710 38 H 1.084578 2.133426 3.385943 3.874572 3.403677 39 H 2.149255 1.084077 2.156333 3.408198 3.874740 40 H 3.874294 3.408343 2.155151 1.084233 2.150436 41 H 3.394043 3.874064 3.394027 2.147849 1.083439 42 H 8.602826 9.718014 9.743222 8.659680 7.392146 43 H 8.494513 9.710171 9.963888 9.061281 7.747698 31 32 33 34 35 31 C 0.000000 32 H 15.038395 0.000000 33 H 13.451013 4.167930 0.000000 34 H 10.082721 5.538370 6.120224 0.000000 35 H 9.980687 7.909621 7.018471 4.186000 0.000000 36 H 8.631193 6.871817 4.861269 3.973715 5.112478 37 H 6.624349 9.746617 9.767506 4.957677 7.475122 38 H 4.586965 11.773192 11.262215 6.851826 8.502627 39 H 2.673582 14.055027 13.153213 9.022434 9.905693 40 H 2.673908 13.227852 11.204258 8.587430 8.000771 41 H 4.600793 10.747734 8.889285 6.239582 6.155865 42 H 11.051582 5.193963 2.567905 4.797550 6.237064 43 H 11.325364 4.806516 3.519921 4.758661 7.294346 36 37 38 39 40 36 H 0.000000 37 H 5.559786 0.000000 38 H 6.612313 2.250683 0.000000 39 H 8.327050 4.698309 2.460661 0.000000 40 H 6.550058 6.332729 4.958748 4.300927 0.000000 41 H 4.134562 4.786031 4.295672 4.958128 2.483394 42 H 2.487259 7.485562 8.830206 10.684499 8.928304 43 H 3.236248 6.968674 8.521251 10.576916 9.503251 41 42 43 41 H 0.000000 42 H 6.577763 0.000000 43 H 7.124737 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270149 0.0637328 0.0618223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7286464196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000031 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2466 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2440 1993. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000001242 0.000000657 -0.000000435 2 9 -0.000000427 0.000001177 0.000000256 3 9 -0.000000364 0.000001581 0.000000641 4 8 -0.000000484 0.000001237 0.000000309 5 1 -0.000000069 0.000001062 -0.000002552 6 7 -0.000001486 0.000001018 0.000001750 7 7 -0.000001158 0.000002934 -0.000001319 8 7 0.000000696 0.000001653 0.000000326 9 7 0.000000291 -0.000001035 -0.000000570 10 7 0.000000788 -0.000004333 0.000000682 11 6 0.000000281 0.000001942 -0.000003350 12 6 -0.000000144 0.000003666 0.000000242 13 6 0.000000248 0.000001198 0.000000134 14 6 -0.000000002 0.000001200 -0.000000460 15 6 -0.000001074 0.000000435 0.000000923 16 6 0.000000468 0.000000390 0.000000027 17 6 -0.000000016 0.000001629 0.000000419 18 6 -0.000000376 0.000001161 0.000000935 19 6 -0.000000702 -0.000000830 0.000001747 20 6 0.000000429 0.000002604 -0.000000036 21 6 0.000000032 0.000000631 -0.000000089 22 6 -0.000000398 0.000000043 -0.000001131 23 6 -0.000000590 -0.000000911 -0.000000009 24 6 0.000000078 -0.000001542 -0.000000343 25 6 0.000000354 -0.000002077 0.000000068 26 6 -0.000000012 -0.000001780 0.000000431 27 6 0.000000912 -0.000003432 -0.000001185 28 6 0.000000488 -0.000002610 0.000000977 29 6 0.000000296 -0.000002924 0.000000309 30 6 0.000000467 -0.000001052 0.000000905 31 6 0.000000086 -0.000002413 0.000000770 32 1 -0.000000398 0.000002796 -0.000001058 33 1 -0.000000319 0.000002139 0.000000049 34 1 -0.000000187 0.000000818 -0.000000223 35 1 -0.000000356 0.000001135 0.000001450 36 1 0.000000129 0.000000084 0.000000160 37 1 0.000000285 -0.000001386 -0.000001048 38 1 0.000000259 -0.000002228 -0.000000876 39 1 0.000000509 -0.000003161 -0.000000168 40 1 0.000000269 -0.000002172 0.000001219 41 1 0.000000033 -0.000001411 0.000000822 42 1 -0.000000007 0.000001060 -0.000000079 43 1 -0.000000067 0.000001045 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004333 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001973 RMS 0.000000381 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.17D-10 DEPred=-1.89D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.31D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00203 0.00290 0.00530 0.00972 0.01090 Eigenvalues --- 0.01316 0.01503 0.01527 0.01715 0.01783 Eigenvalues --- 0.01797 0.01868 0.01873 0.02025 0.02078 Eigenvalues --- 0.02097 0.02145 0.02152 0.02180 0.02183 Eigenvalues --- 0.02204 0.02207 0.02214 0.02341 0.02383 Eigenvalues --- 0.02423 0.02496 0.02543 0.02546 0.02586 Eigenvalues --- 0.02928 0.03295 0.03961 0.04662 0.05593 Eigenvalues --- 0.05756 0.05858 0.06438 0.06734 0.06971 Eigenvalues --- 0.08498 0.08631 0.09154 0.10590 0.12622 Eigenvalues --- 0.12928 0.14616 0.15797 0.15838 0.15972 Eigenvalues --- 0.15995 0.16000 0.16005 0.16037 0.16077 Eigenvalues --- 0.16343 0.17132 0.17867 0.20356 0.20965 Eigenvalues --- 0.21997 0.22330 0.22655 0.22871 0.23649 Eigenvalues --- 0.23820 0.24071 0.24350 0.24630 0.24965 Eigenvalues --- 0.24980 0.25205 0.25918 0.26170 0.27977 Eigenvalues --- 0.29791 0.29981 0.31166 0.31309 0.32800 Eigenvalues --- 0.33296 0.34052 0.34324 0.34460 0.34918 Eigenvalues --- 0.34995 0.35085 0.35228 0.35296 0.35370 Eigenvalues --- 0.35430 0.35445 0.35606 0.35660 0.35855 Eigenvalues --- 0.35960 0.36017 0.37139 0.40021 0.41936 Eigenvalues --- 0.42477 0.42998 0.45444 0.45758 0.46398 Eigenvalues --- 0.46557 0.47721 0.48292 0.48929 0.49794 Eigenvalues --- 0.50903 0.51501 0.51626 0.52240 0.54145 Eigenvalues --- 0.55334 0.56303 0.57747 0.58488 0.61360 Eigenvalues --- 0.64344 0.67697 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.67232093D-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= 2.03313458D-03 Quartic linear search produced a step of -0.08000. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55035 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49622 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05443 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94468 0.00000 0.00000 -0.00001 -0.00001 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 -0.00000 2.51584 R32 2.79242 0.00000 0.00000 0.00000 0.00000 2.79242 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64676 0.00000 0.00000 -0.00000 -0.00000 2.64676 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87040 -0.00000 0.00000 -0.00000 -0.00000 1.87040 A3 1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79464 0.00000 0.00000 0.00000 0.00000 1.79464 A5 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A6 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27428 0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99910 -0.00000 0.00000 -0.00000 -0.00000 1.99910 A10 2.15918 0.00000 0.00000 0.00000 0.00000 2.15918 A11 2.12490 0.00000 -0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14191 0.00000 -0.00000 0.00000 0.00000 2.14191 A15 1.92507 -0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00774 A23 2.00128 -0.00000 -0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 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-0.00000 -0.01048 D4 3.12681 0.00000 -0.00000 0.00000 0.00000 3.12681 D5 -0.89311 -0.00000 -0.00000 -0.00002 -0.00002 -0.89312 D6 1.65302 0.00000 0.00000 -0.00002 -0.00002 1.65300 D7 2.87285 -0.00000 0.00000 -0.00002 -0.00002 2.87283 D8 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00702 D9 3.13433 -0.00000 -0.00000 -0.00000 -0.00000 3.13433 D10 0.00593 0.00000 0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 -0.00000 -0.00000 0.00000 0.00000 -3.12955 D12 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D13 3.13399 0.00000 0.00000 0.00000 0.00001 3.13400 D14 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D15 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D16 -0.00326 -0.00000 -0.00000 -0.00000 -0.00000 -0.00326 D17 3.13253 -0.00000 -0.00000 -0.00000 -0.00000 3.13253 D18 -3.13745 -0.00000 -0.00000 -0.00000 -0.00000 -3.13746 D19 -0.00166 0.00000 0.00000 -0.00001 -0.00001 -0.00167 D20 -0.83587 0.00000 0.00000 0.00003 0.00003 -0.83584 D21 -2.98801 0.00000 0.00000 0.00003 0.00003 -2.98798 D22 1.21797 0.00000 0.00000 0.00003 0.00003 1.21800 D23 2.29766 0.00000 0.00000 0.00003 0.00003 2.29769 D24 0.14551 -0.00000 -0.00000 0.00003 0.00003 0.14554 D25 -1.93169 -0.00000 0.00000 0.00003 0.00003 -1.93166 D26 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D27 -3.13526 0.00000 -0.00000 0.00001 0.00001 -3.13525 D28 -0.00316 -0.00000 -0.00000 0.00000 0.00000 -0.00316 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20273 -0.00000 0.00000 -0.00001 -0.00000 1.20272 D31 -1.30145 0.00000 -0.00000 -0.00000 -0.00000 -1.30145 D32 -2.60508 -0.00000 0.00000 -0.00001 -0.00001 -2.60508 D33 -2.97223 -0.00000 0.00000 -0.00001 -0.00001 -2.97223 D34 0.80678 0.00000 -0.00000 -0.00001 -0.00001 0.80678 D35 -0.49685 -0.00000 0.00000 -0.00001 -0.00001 -0.49686 D36 -0.86948 -0.00000 0.00000 -0.00001 -0.00001 -0.86948 D37 2.90953 0.00000 -0.00000 -0.00000 -0.00000 2.90953 D38 1.60590 -0.00000 0.00000 -0.00001 -0.00001 1.60590 D39 -0.04162 0.00000 -0.00000 0.00001 0.00001 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0.00000 -0.00000 0.00002 0.00002 3.00189 D77 1.19175 0.00000 -0.00000 0.00003 0.00003 1.19178 D78 -1.96286 -0.00000 -0.00000 0.00001 0.00001 -1.96285 D79 -2.74197 0.00000 0.00000 0.00003 0.00003 -2.74194 D80 0.38660 0.00000 -0.00000 0.00002 0.00002 0.38662 D81 0.01008 0.00000 0.00000 -0.00000 0.00000 0.01008 D82 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D84 0.00705 -0.00000 0.00000 0.00000 0.00000 0.00705 D85 -3.01700 -0.00000 0.00000 -0.00001 -0.00000 -3.01701 D86 0.12548 -0.00000 0.00000 -0.00001 -0.00000 0.12547 D87 0.13272 -0.00000 0.00000 -0.00001 -0.00001 0.13272 D88 -3.00798 -0.00000 0.00000 -0.00001 -0.00001 -3.00799 D89 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D90 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D91 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D92 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D93 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D94 -0.00514 0.00000 -0.00000 0.00000 0.00000 -0.00514 D95 -0.00566 0.00000 -0.00000 0.00000 0.00000 -0.00566 D96 3.13732 0.00000 -0.00000 0.00000 0.00000 3.13732 D97 -0.00370 0.00000 -0.00000 0.00000 0.00000 -0.00369 D98 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D99 3.12904 0.00000 -0.00000 0.00000 0.00000 3.12904 D100 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D103 3.13589 0.00000 -0.00000 0.00000 0.00000 3.13589 D104 -0.00324 -0.00000 -0.00000 -0.00000 -0.00000 -0.00324 D105 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D107 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.173141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612079 5.315498 7.281296 2 9 0 -1.115607 7.946088 3.831073 3 9 0 3.889031 9.618351 3.864575 4 8 0 3.104917 5.629130 4.901113 5 1 0 3.257004 5.388170 3.965615 6 7 0 5.277241 7.434407 0.956675 7 7 0 4.369498 6.034378 2.467853 8 7 0 4.958105 7.079117 3.088972 9 7 0 2.047130 7.544769 8.477736 10 7 0 -0.367508 9.397493 15.460714 11 6 0 4.583927 6.293928 1.190531 12 6 0 5.490670 7.902833 2.174022 13 6 0 4.934202 7.174342 4.540362 14 6 0 3.530570 6.931634 5.060437 15 6 0 2.415891 8.011454 4.920326 16 6 0 1.057781 7.521526 4.581961 17 6 0 0.114307 8.377987 4.147178 18 6 0 0.348562 9.808969 4.258920 19 6 0 1.637684 10.186951 4.202924 20 6 0 2.661890 9.350742 4.358425 21 6 0 3.062442 7.583969 6.292773 22 6 0 2.279211 6.924883 7.358471 23 6 0 0.980168 5.534187 8.859834 24 6 0 1.311031 6.769239 9.346549 25 6 0 0.950095 7.317847 10.667430 26 6 0 0.333099 6.521998 11.641769 27 6 0 -0.009429 7.052229 12.875327 28 6 0 0.268444 8.396389 13.151439 29 6 0 0.889500 9.200544 12.189840 30 6 0 1.226344 8.659856 10.957944 31 6 0 -0.083828 8.951039 14.430679 32 1 0 4.227383 5.638157 0.409568 33 1 0 6.007751 8.813689 2.438839 34 1 0 0.825867 6.470339 4.700331 35 1 0 -0.476865 10.446348 4.570538 36 1 0 3.689810 8.376027 6.689454 37 1 0 0.404700 4.751106 9.331274 38 1 0 0.123734 5.476501 11.443246 39 1 0 -0.486091 6.433104 13.626793 40 1 0 1.102954 10.240299 12.410992 41 1 0 1.707073 9.272891 10.204998 42 1 0 5.317396 8.151959 4.822043 43 1 0 5.576840 6.395636 4.960163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124872 0.000000 3 F 5.947524 5.276741 0.000000 4 O 2.827048 4.932150 4.195609 0.000000 5 H 3.701999 5.067621 4.278330 0.977930 0.000000 6 N 7.610783 7.027979 3.892637 4.851454 4.161990 7 N 5.593691 5.966522 3.876409 2.772029 1.974466 8 N 5.646399 6.179994 2.862199 2.969953 2.553733 9 N 2.567176 5.635197 5.382713 4.192949 5.145285 10 N 9.353306 11.743713 12.354649 11.737269 12.702325 11 C 6.847380 6.495135 4.322636 4.049425 3.206589 12 C 6.915346 6.811063 2.892442 4.277682 3.810853 13 C 4.690898 6.139941 2.742672 2.421592 2.516692 14 C 3.350331 4.911967 2.962605 1.379523 1.912003 15 C 3.672666 3.696245 2.422163 2.480039 2.915573 16 C 3.529903 2.338312 3.595455 2.806027 3.125328 17 C 4.630859 1.341323 3.983329 4.131389 4.341488 18 C 5.560802 2.407731 3.567460 5.047867 5.299862 19 C 5.762646 3.569364 2.346561 4.838799 5.070189 20 C 5.092000 4.064559 1.349584 3.786975 4.026219 21 C 2.868221 4.862838 3.273852 2.399983 3.205472 22 C 1.743887 5.001019 4.696126 2.898168 3.850849 23 C 1.714328 5.958019 7.077747 4.493890 5.399878 24 C 2.543476 6.139546 6.694443 4.927452 5.886308 25 C 3.989177 7.169212 7.759415 6.383216 7.345734 26 C 4.701612 8.070549 9.094878 7.342794 8.292052 27 C 6.077722 9.155389 10.147740 8.678275 9.634399 28 C 6.764305 9.433324 10.042295 9.152660 10.117323 29 C 6.301548 8.686950 8.858995 8.413597 9.368946 30 C 4.985104 7.535681 7.637048 7.028481 7.982491 31 C 8.197984 10.697016 11.308027 10.583752 11.548713 32 H 7.359657 6.751354 5.281430 4.629685 3.694536 33 H 7.416782 7.309807 2.677531 4.962928 4.651003 34 H 2.934820 2.588970 4.471180 2.437625 2.760675 35 H 6.167456 2.684418 4.499446 6.011990 6.316081 36 H 3.746210 5.607783 3.092410 3.329521 4.066192 37 H 2.445141 6.539989 8.106506 5.261979 6.109974 38 H 4.422999 8.098148 9.421711 7.190984 8.108029 39 H 6.776186 9.931845 11.161917 9.469910 10.413501 40 H 7.129282 9.154258 9.010565 9.037091 9.975343 41 H 4.921181 7.096115 6.714257 6.584995 7.511540 42 H 5.274733 6.512137 2.259928 3.356484 3.552072 43 H 4.719501 6.961867 3.799330 2.588711 2.717674 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186095 6.617656 6.142425 0.000000 10 N 15.687066 14.232505 13.667370 7.617417 0.000000 11 C 1.355015 1.320946 2.088207 7.816860 15.420342 12 C 1.321707 2.198747 1.341367 7.191869 14.597549 13 C 3.609449 2.431810 1.454707 4.896459 12.341176 14 C 4.488263 2.868860 2.438500 3.775508 11.377224 15 C 4.922483 3.706755 3.268938 3.606792 10.989459 16 C 5.563644 4.201015 4.199675 4.019505 11.130947 17 C 6.142112 5.139969 5.125352 4.814955 11.369593 18 C 6.390246 5.798568 5.483498 5.080369 11.232198 19 C 5.600089 5.264707 4.682383 5.042102 11.462194 20 C 4.699394 4.181920 3.470503 4.539624 11.508269 21 C 5.779416 4.328930 3.756694 2.409660 9.955128 22 C 7.087368 5.392628 5.042706 1.300337 8.874980 23 C 9.194324 7.252252 7.177300 2.307997 7.766143 24 C 9.303938 7.563775 7.249444 1.377724 6.863543 25 C 10.631865 8.976228 8.576373 2.459622 5.388560 26 C 11.808821 10.034491 9.739168 3.740998 4.831529 27 C 13.044125 11.336954 10.974965 4.879634 3.508948 28 C 13.218386 11.684894 11.179506 5.072719 2.596035 29 C 12.188335 10.800556 10.192144 4.226276 3.509626 30 C 10.859874 9.426250 8.851299 2.840517 4.833158 31 C 14.580467 13.093824 12.552271 6.477354 1.157915 32 H 2.151288 2.100887 3.128822 8.572281 16.179698 33 H 2.152412 3.226342 2.129124 7.332458 14.510478 34 H 5.895686 4.210860 4.476883 4.112746 11.215089 35 H 7.432464 6.882877 6.562939 5.482327 10.941115 36 H 6.022570 4.875163 4.031627 2.566581 9.718036 37 H 10.053639 8.029505 8.069663 3.351218 7.730153 38 H 11.847371 9.944617 9.784345 4.095294 5.635207 39 H 13.955303 12.176110 11.878647 5.845151 3.487827 40 H 12.509959 11.279454 10.571438 4.860849 3.489038 41 H 10.082539 8.799993 8.125249 2.466876 5.651722 42 H 3.931611 3.305280 2.069690 4.942409 12.126451 43 H 4.146893 2.792810 2.085985 5.113970 12.434147 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481262 2.537699 0.000000 14 C 4.061084 3.621686 1.516432 0.000000 15 C 4.643452 4.124106 2.680861 1.558253 0.000000 16 C 5.044056 5.059058 3.892160 2.586813 1.482897 17 C 5.750006 5.746686 4.983446 3.820580 2.455482 18 C 6.301495 5.866978 5.296089 4.364249 2.818221 19 C 5.736766 4.917228 4.478471 3.862051 2.419310 20 C 4.803529 3.856171 3.151700 2.664490 1.473072 21 C 5.478320 4.791876 2.596579 1.470828 1.576193 22 C 6.614628 6.176436 3.879812 2.616659 2.672802 23 C 8.507790 8.405664 6.081310 4.784645 4.870101 24 C 8.801045 8.378518 6.032488 4.829439 4.728136 25 C 10.201214 9.648680 7.309902 6.184366 5.971504 26 C 11.284942 10.869474 8.486794 7.328407 7.192656 27 C 12.578091 12.062028 9.691544 8.580130 8.371638 28 C 12.888252 12.166303 9.869820 8.845975 8.515335 29 C 11.961689 11.098262 8.887048 7.934203 7.522609 30 C 10.595911 9.793612 7.559121 6.563291 6.187752 31 C 14.288096 13.505532 11.231903 10.244184 9.878170 32 H 1.080307 3.136551 4.463509 4.877419 5.409341 33 H 3.151943 1.080352 2.873388 4.068333 4.438785 34 H 5.145176 5.494967 4.171286 2.767290 2.225221 35 H 7.367405 6.915506 6.323494 5.352826 3.797249 36 H 5.947498 4.884274 2.758832 2.182963 2.210339 37 H 9.279974 9.328811 7.024336 5.724143 5.842193 38 H 11.210694 10.982240 8.583302 7.379986 7.363997 39 H 13.430750 13.001835 10.606236 9.474415 9.312103 40 H 12.393133 11.380305 9.274986 8.418505 7.924748 41 H 9.920238 8.982719 6.848822 5.939118 5.479179 42 H 4.144651 2.665352 1.087160 2.176872 2.906567 43 H 3.899531 3.168855 1.093435 2.117680 3.550219 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753987 2.365616 1.344561 0.000000 20 C 2.443187 2.735152 2.360374 1.331324 0.000000 21 C 2.636180 3.731694 4.056148 3.629452 2.650213 22 C 3.091421 4.136511 4.653233 4.583680 3.877049 23 C 4.717600 5.571898 6.311981 6.615690 6.136527 24 C 4.830256 5.572583 6.004188 6.184201 5.776708 25 C 6.089830 6.658538 6.901923 7.105940 6.845908 26 C 7.166946 7.724083 8.081514 8.394655 8.153045 27 C 8.374909 8.829129 9.053742 9.367499 9.217197 28 C 8.650110 9.005599 9.004371 9.228048 9.162776 29 C 7.792769 8.121695 7.972596 8.082302 8.030877 30 C 6.478994 6.906707 6.853312 6.937688 6.789091 31 C 10.017187 10.301361 10.217030 10.445002 10.447441 32 H 5.567972 6.196272 6.874477 6.464334 5.641589 33 H 5.546608 6.151499 6.027412 4.908699 3.894614 34 H 1.082954 2.109838 3.401340 3.836622 3.432871 35 H 3.303006 2.192450 1.088433 2.161885 3.331235 36 H 3.478402 4.387185 4.373187 3.697769 2.727706 37 H 5.536941 6.333517 7.163373 7.574209 7.140083 38 H 7.220236 7.851835 8.392578 8.769416 8.464435 39 H 9.239978 9.695676 9.992505 10.363933 10.213962 40 H 8.287792 8.528555 8.198258 8.225641 8.250177 41 H 5.925150 6.327316 6.122808 6.071673 5.924538 42 H 4.312703 5.251539 5.268026 4.250268 2.950208 43 H 4.672533 5.867702 6.283111 5.519459 4.194242 21 22 23 24 25 21 C 0.000000 22 C 1.477686 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613416 2.216766 1.368107 0.000000 25 C 4.865230 3.587504 2.539636 1.475118 0.000000 26 C 6.098266 4.721897 3.022189 2.507092 1.401211 27 C 7.283485 5.974093 4.405444 3.778355 2.421992 28 C 7.450352 6.306108 5.207363 4.267527 2.792526 29 C 6.489252 5.518338 4.953719 3.764735 2.421973 30 C 5.127632 4.132174 3.772595 2.485597 1.400607 31 C 8.831388 7.726927 6.621275 5.705634 4.230645 32 H 6.305186 7.330640 9.053298 9.468584 10.898886 33 H 5.003984 6.455414 8.789818 8.599733 9.773799 34 H 2.962822 3.063418 4.266340 4.681033 6.028265 35 H 4.866827 5.269653 6.682091 6.287128 6.999702 36 H 1.085497 2.131477 4.486510 3.911587 4.944703 37 H 4.931652 3.482966 1.080109 2.212359 2.944644 38 H 6.293234 4.840380 2.722283 2.734407 2.162248 39 H 8.228270 6.868814 5.067727 4.654365 3.406350 40 H 6.951855 6.156584 5.896888 4.634907 3.406479 41 H 4.471575 3.734059 4.039278 2.676201 2.146872 42 H 2.751450 4.143640 6.478274 6.199519 7.344223 43 H 3.083859 4.111732 6.089247 6.130016 7.404739 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407618 1.400077 0.000000 29 C 2.790085 2.427596 1.398946 0.000000 30 C 2.415769 2.790691 2.407989 1.386858 0.000000 31 C 3.721840 2.455633 1.438120 2.455806 3.723067 32 H 11.920945 13.241801 13.624841 12.751739 11.375637 33 H 11.052033 12.174952 12.160328 11.019445 9.770397 34 H 6.959098 8.238135 8.685713 7.971876 6.641693 35 H 8.127661 8.983766 8.853795 7.840455 6.847731 36 H 6.263414 7.328153 7.311868 6.227022 4.936520 37 H 2.911971 4.245820 5.282075 5.310738 4.312712 38 H 1.084578 2.133426 3.385943 3.874571 3.403677 39 H 2.149254 1.084077 2.156333 3.408197 3.874740 40 H 3.874293 3.408342 2.155151 1.084233 2.150436 41 H 3.394043 3.874064 3.394028 2.147850 1.083439 42 H 8.602828 9.718016 9.743228 8.659689 7.392154 43 H 8.494507 9.710167 9.963889 9.061286 7.747702 31 32 33 34 35 31 C 0.000000 32 H 15.038393 0.000000 33 H 13.451038 4.167932 0.000000 34 H 10.082713 5.538365 6.120258 0.000000 35 H 9.980622 7.909634 7.018543 4.186001 0.000000 36 H 8.631196 6.871818 4.861288 3.973718 5.112457 37 H 6.624352 9.746619 9.767518 4.957699 7.475129 38 H 4.586966 11.773194 11.262229 6.851832 8.502600 39 H 2.673583 14.055027 13.153230 9.022435 9.905653 40 H 2.673908 13.227847 11.204288 8.587413 8.000687 41 H 4.600793 10.747729 8.889315 6.239565 6.155788 42 H 11.051590 5.193964 2.567905 4.797551 6.237061 43 H 11.325367 4.806529 3.519905 4.758660 7.294342 36 37 38 39 40 36 H 0.000000 37 H 5.559786 0.000000 38 H 6.612313 2.250681 0.000000 39 H 8.327050 4.698309 2.460661 0.000000 40 H 6.550063 6.332730 4.958748 4.300927 0.000000 41 H 4.134569 4.786033 4.295672 4.958128 2.483394 42 H 2.487261 7.485556 8.830205 10.684500 8.928316 43 H 3.236245 6.968653 8.521241 10.576910 9.503260 41 42 43 41 H 0.000000 42 H 6.577775 0.000000 43 H 7.124745 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270148 0.0637329 0.0618223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7282979077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000014 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3298 2696. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 0.000000071 -0.000000830 2 9 -0.000000233 0.000001248 0.000000302 3 9 -0.000000217 0.000001333 0.000000732 4 8 -0.000000269 0.000000818 -0.000000158 5 1 -0.000000026 0.000001364 -0.000001440 6 7 -0.000000765 0.000002196 0.000000158 7 7 -0.000000378 0.000002316 -0.000000836 8 7 0.000000022 0.000001386 -0.000000478 9 7 0.000000090 -0.000000453 -0.000000077 10 7 0.000000523 -0.000003892 0.000001088 11 6 -0.000000101 0.000002605 -0.000001540 12 6 -0.000000500 0.000003015 0.000000044 13 6 0.000000288 0.000001126 -0.000000205 14 6 0.000000004 0.000001035 -0.000000625 15 6 -0.000000500 0.000000878 0.000000638 16 6 0.000000204 0.000000715 0.000000114 17 6 -0.000000260 0.000001231 0.000000539 18 6 -0.000000620 0.000001385 0.000001105 19 6 -0.000000533 0.000000138 0.000001476 20 6 0.000000117 0.000001624 0.000000372 21 6 -0.000000216 0.000000298 -0.000000603 22 6 -0.000000232 -0.000000189 -0.000000548 23 6 -0.000000218 -0.000001118 -0.000000477 24 6 0.000000371 -0.000001331 -0.000000391 25 6 0.000000262 -0.000001924 -0.000000127 26 6 0.000000086 -0.000002249 0.000000278 27 6 0.000000446 -0.000003350 -0.000000636 28 6 0.000000380 -0.000002479 0.000000907 29 6 0.000000472 -0.000002446 0.000000467 30 6 0.000000434 -0.000001004 0.000000838 31 6 0.000000513 -0.000003243 0.000000171 32 1 -0.000000393 0.000002843 -0.000000883 33 1 -0.000000291 0.000002064 0.000000176 34 1 -0.000000112 0.000000912 -0.000000190 35 1 -0.000000323 0.000000876 0.000001318 36 1 0.000000119 -0.000000041 0.000000149 37 1 0.000000371 -0.000001190 -0.000001151 38 1 0.000000268 -0.000001976 -0.000000789 39 1 0.000000498 -0.000003077 -0.000000334 40 1 0.000000323 -0.000002336 0.000001188 41 1 0.000000116 -0.000001478 0.000000935 42 1 -0.000000138 0.000001059 -0.000000036 43 1 -0.000000248 0.000001240 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003892 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000192 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -7.69D-11 DEPred=-8.17D-11 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.15D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00188 0.00206 0.00327 0.00954 0.01073 Eigenvalues --- 0.01309 0.01516 0.01529 0.01719 0.01785 Eigenvalues --- 0.01797 0.01873 0.01894 0.02032 0.02085 Eigenvalues --- 0.02098 0.02145 0.02151 0.02179 0.02186 Eigenvalues --- 0.02205 0.02213 0.02226 0.02338 0.02401 Eigenvalues --- 0.02463 0.02494 0.02539 0.02546 0.02601 Eigenvalues --- 0.02930 0.03338 0.04187 0.04817 0.05293 Eigenvalues --- 0.05865 0.05913 0.06556 0.06750 0.07299 Eigenvalues --- 0.08505 0.08814 0.09202 0.10679 0.12354 Eigenvalues --- 0.12979 0.14672 0.15817 0.15834 0.15971 Eigenvalues --- 0.15997 0.16000 0.16005 0.16060 0.16104 Eigenvalues --- 0.16430 0.17296 0.17819 0.20292 0.21248 Eigenvalues --- 0.21992 0.22345 0.22718 0.22870 0.23708 Eigenvalues --- 0.23803 0.24131 0.24373 0.24716 0.24983 Eigenvalues --- 0.25066 0.25334 0.25999 0.26495 0.28031 Eigenvalues --- 0.29827 0.29926 0.31292 0.31442 0.32731 Eigenvalues --- 0.33272 0.33647 0.34426 0.34447 0.34903 Eigenvalues --- 0.34979 0.35101 0.35229 0.35302 0.35380 Eigenvalues --- 0.35425 0.35444 0.35602 0.35686 0.35876 Eigenvalues --- 0.35974 0.36018 0.37042 0.40344 0.41962 Eigenvalues --- 0.42493 0.43281 0.45705 0.45772 0.46528 Eigenvalues --- 0.46741 0.47668 0.48218 0.48950 0.50276 Eigenvalues --- 0.50896 0.51718 0.51848 0.52955 0.54015 Eigenvalues --- 0.55298 0.56742 0.58248 0.59171 0.62779 Eigenvalues --- 0.64734 0.66982 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.08207587D-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: 0.30503 0.69497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00001 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79242 0.00000 -0.00000 0.00000 -0.00000 2.79242 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64676 0.00000 0.00000 -0.00000 0.00000 2.64676 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 0.00000 0.00000 2.04956 R41 2.64576 0.00000 -0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87040 -0.00000 0.00000 -0.00000 -0.00000 1.87040 A3 1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79464 0.00000 -0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99910 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15918 0.00000 -0.00000 0.00000 0.00000 2.15918 A11 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14191 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 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2.11666 A59 2.08727 0.00000 -0.00000 0.00000 -0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 -0.00000 0.00000 0.00000 2.10659 A62 2.10044 0.00000 0.00000 -0.00000 0.00000 2.10044 A63 2.07612 0.00000 -0.00000 -0.00000 -0.00000 2.07612 A64 2.08733 -0.00000 -0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 -0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A69 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A70 2.08781 -0.00000 -0.00000 0.00000 0.00000 2.08781 A71 2.09260 0.00000 0.00000 -0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 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0.01703 D91 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D92 -3.12545 -0.00000 0.00000 -0.00001 -0.00000 -3.12545 D93 3.13506 -0.00000 -0.00000 0.00000 -0.00000 3.13506 D94 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D95 -0.00566 0.00000 -0.00000 0.00000 0.00000 -0.00566 D96 3.13732 -0.00000 -0.00000 0.00000 0.00000 3.13732 D97 -0.00369 -0.00000 -0.00000 0.00000 0.00000 -0.00369 D98 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D99 3.12904 0.00000 -0.00000 0.00001 0.00000 3.12904 D100 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D103 3.13589 0.00000 -0.00000 0.00000 0.00000 3.13589 D104 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D107 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.305542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612108 5.315486 7.281306 2 9 0 -1.115609 7.946080 3.831098 3 9 0 3.889028 9.618352 3.864574 4 8 0 3.104923 5.629129 4.901111 5 1 0 3.257003 5.388172 3.965611 6 7 0 5.277230 7.434413 0.956667 7 7 0 4.369485 6.034386 2.467845 8 7 0 4.958101 7.079120 3.088964 9 7 0 2.047138 7.544766 8.477737 10 7 0 -0.367535 9.397506 15.460699 11 6 0 4.583912 6.293937 1.190522 12 6 0 5.490666 7.902836 2.174014 13 6 0 4.934206 7.174342 4.540354 14 6 0 3.530577 6.931634 5.060436 15 6 0 2.415895 8.011451 4.920331 16 6 0 1.057784 7.521521 4.581972 17 6 0 0.114307 8.377981 4.147196 18 6 0 0.348559 9.808963 4.258940 19 6 0 1.637681 10.186946 4.202936 20 6 0 2.661891 9.350740 4.358431 21 6 0 3.062453 7.583966 6.292775 22 6 0 2.279226 6.924877 7.358475 23 6 0 0.980189 5.534178 8.859841 24 6 0 1.311042 6.769235 9.346552 25 6 0 0.950097 7.317846 10.667429 26 6 0 0.333079 6.522005 11.641759 27 6 0 -0.009455 7.052239 12.875314 28 6 0 0.268432 8.396395 13.151431 29 6 0 0.889509 9.200543 12.189839 30 6 0 1.226360 8.659851 10.957946 31 6 0 -0.083848 8.951050 14.430667 32 1 0 4.227361 5.638170 0.409559 33 1 0 6.007753 8.813689 2.438830 34 1 0 0.825872 6.470334 4.700344 35 1 0 -0.476864 10.446341 4.570568 36 1 0 3.689822 8.376025 6.689454 37 1 0 0.404726 4.751093 9.331282 38 1 0 0.123700 5.476511 11.443232 39 1 0 -0.486135 6.433120 13.626774 40 1 0 1.102974 10.240296 12.410993 41 1 0 1.707105 9.272881 10.205006 42 1 0 5.317403 8.151958 4.822036 43 1 0 5.576845 6.395634 4.960151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124880 0.000000 3 F 5.947527 5.276742 0.000000 4 O 2.827047 4.932148 4.195609 0.000000 5 H 3.701999 5.067615 4.278328 0.977931 0.000000 6 N 7.610784 7.027983 3.892637 4.851454 4.161990 7 N 5.593689 5.966514 3.876404 2.772027 1.974465 8 N 5.646397 6.179995 2.862200 2.969953 2.553733 9 N 2.567175 5.635183 5.382712 4.192950 5.145285 10 N 9.353306 11.743674 12.354643 11.737271 12.702326 11 C 6.847381 6.495133 4.322633 4.049425 3.206589 12 C 6.915346 6.811070 2.892444 4.277683 3.810853 13 C 4.690895 6.139941 2.742674 2.421591 2.516693 14 C 3.350331 4.911966 2.962605 1.379523 1.912004 15 C 3.672669 3.696245 2.422164 2.480037 2.915569 16 C 3.529910 2.338312 3.595456 2.806025 3.125323 17 C 4.630867 1.341323 3.983330 4.131387 4.341482 18 C 5.560808 2.407731 3.567461 5.047865 5.299856 19 C 5.762650 3.569363 2.346561 4.838796 5.070183 20 C 5.092005 4.064561 1.349584 3.786974 4.026215 21 C 2.868221 4.862837 3.273853 2.399984 3.205473 22 C 1.743887 5.001015 4.696127 2.898168 3.850849 23 C 1.714328 5.958012 7.077748 4.493891 5.399879 24 C 2.543475 6.139530 6.694443 4.927453 5.886308 25 C 3.989177 7.169187 7.759412 6.383218 7.345735 26 C 4.701612 8.070510 9.094875 7.342799 8.292054 27 C 6.077722 9.155347 10.147736 8.678278 9.634401 28 C 6.764306 9.433290 10.042290 9.152662 10.117324 29 C 6.301548 8.686928 8.858990 8.413597 9.368945 30 C 4.985104 7.535666 7.637045 7.028480 7.982490 31 C 8.197985 10.696979 11.308021 10.583755 11.548713 32 H 7.359659 6.751349 5.281426 4.629685 3.694536 33 H 7.416784 7.309818 2.677540 4.962929 4.651005 34 H 2.934826 2.588970 4.471181 2.437623 2.760671 35 H 6.167461 2.684420 4.499446 6.011987 6.316075 36 H 3.746209 5.607782 3.092411 3.329522 4.066192 37 H 2.445141 6.539984 8.106508 5.261979 6.109974 38 H 4.422999 8.098102 9.421709 7.190990 8.108034 39 H 6.776186 9.931795 11.161913 9.469915 10.413504 40 H 7.129282 9.154242 9.010560 9.037090 9.975341 41 H 4.921181 7.096113 6.714254 6.584993 7.511538 42 H 5.274731 6.512141 2.259933 3.356484 3.552073 43 H 4.719494 6.961867 3.799332 2.588710 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186096 6.617655 6.142427 0.000000 10 N 15.687066 14.232505 13.667374 7.617417 0.000000 11 C 1.355014 1.320946 2.088208 7.816860 15.420341 12 C 1.321707 2.198747 1.341367 7.191872 14.597553 13 C 3.609449 2.431811 1.454707 4.896463 12.341184 14 C 4.488263 2.868859 2.438500 3.775509 11.377226 15 C 4.922484 3.706749 3.268938 3.606787 10.989448 16 C 5.563646 4.201008 4.199674 4.019496 11.130927 17 C 6.142115 5.139961 5.125353 4.814942 11.369562 18 C 6.390250 5.798560 5.483499 5.080355 11.232163 19 C 5.600091 5.264698 4.682382 5.042092 11.462169 20 C 4.699395 4.181913 3.470502 4.539620 11.508256 21 C 5.779417 4.328929 3.756695 2.409660 9.955128 22 C 7.087369 5.392626 5.042706 1.300337 8.874980 23 C 9.194325 7.252252 7.177301 2.307997 7.766144 24 C 9.303939 7.563775 7.249446 1.377725 6.863543 25 C 10.631866 8.976228 8.576375 2.459622 5.388560 26 C 11.808824 10.034493 9.739174 3.740999 4.831528 27 C 13.044127 11.336955 10.974971 4.879635 3.508947 28 C 13.218386 11.684893 11.179510 5.072719 2.596035 29 C 12.188333 10.800553 10.192144 4.226275 3.509627 30 C 10.859873 9.426247 8.851298 2.840515 4.833158 31 C 14.580467 13.093824 12.552274 6.477353 1.157915 32 H 2.151288 2.100887 3.128823 8.572280 16.179694 33 H 2.152412 3.226342 2.129124 7.332464 14.510485 34 H 5.895690 4.210855 4.476883 4.112736 11.215070 35 H 7.432469 6.882869 6.562939 5.482308 10.941068 36 H 6.022570 4.875161 4.031627 2.566585 9.718040 37 H 10.053640 8.029503 8.069663 3.351218 7.730155 38 H 11.847376 9.944622 9.784354 4.095297 5.635206 39 H 13.955306 12.176113 11.878655 5.845152 3.487826 40 H 12.509956 11.279449 10.571436 4.860847 3.489039 41 H 10.082536 8.799987 8.125245 2.466873 5.651723 42 H 3.931611 3.305280 2.069690 4.942415 12.126461 43 H 4.146892 2.792814 2.085986 5.113976 12.434163 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061084 3.621687 1.516432 0.000000 15 C 4.643450 4.124108 2.680862 1.558252 0.000000 16 C 5.044054 5.059062 3.892160 2.586812 1.482897 17 C 5.750003 5.746691 4.983447 3.820580 2.455482 18 C 6.301493 5.866984 5.296090 4.364247 2.818221 19 C 5.736762 4.917233 4.478471 3.862048 2.419308 20 C 4.803526 3.856174 3.151701 2.664489 1.473072 21 C 5.478321 4.791877 2.596580 1.470829 1.576192 22 C 6.614628 6.176437 3.879813 2.616659 2.672801 23 C 8.507791 8.405666 6.081311 4.784646 4.870100 24 C 8.801046 8.378520 6.032492 4.829440 4.728132 25 C 10.201214 9.648682 7.309908 6.184368 5.971498 26 C 11.284944 10.869480 8.486805 7.328411 7.192647 27 C 12.578092 12.062034 9.691555 8.580133 8.371628 28 C 12.888252 12.166306 9.869827 8.845977 8.515326 29 C 11.961686 11.098262 8.887051 7.934203 7.522601 30 C 10.595908 9.793612 7.559123 6.563290 6.187747 31 C 14.288095 13.505536 11.231911 10.244185 9.878160 32 H 1.080307 3.136552 4.463511 4.877419 5.409338 33 H 3.151943 1.080352 2.873389 4.068335 4.438792 34 H 5.145175 5.494971 4.171286 2.767289 2.225221 35 H 7.367403 6.915512 6.323493 5.352824 3.797247 36 H 5.947499 4.884275 2.758833 2.182962 2.210339 37 H 9.279975 9.328813 7.024337 5.724144 5.842193 38 H 11.210698 10.982249 8.583316 7.379992 7.363988 39 H 13.430752 13.001843 10.606249 9.474420 9.312091 40 H 12.393129 11.380303 9.274986 8.418503 7.924742 41 H 9.920234 8.982716 6.848819 5.939115 5.479176 42 H 4.144652 2.665352 1.087160 2.176873 2.906570 43 H 3.899533 3.168854 1.093435 2.117680 3.550219 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416555 1.454328 0.000000 19 C 2.753986 2.365615 1.344561 0.000000 20 C 2.443188 2.735154 2.360375 1.331324 0.000000 21 C 2.636180 3.731694 4.056146 3.629450 2.650213 22 C 3.091419 4.136508 4.653229 4.583677 3.877048 23 C 4.717596 5.571893 6.311976 6.615687 6.136527 24 C 4.830247 5.572570 6.004175 6.184191 5.776704 25 C 6.089816 6.658518 6.901902 7.105925 6.845900 26 C 7.166926 7.724052 8.081482 8.394634 8.153035 27 C 8.374887 8.829097 9.053707 9.367475 9.217184 28 C 8.650092 9.005572 9.004341 9.228026 9.162765 29 C 7.792757 8.121677 7.972575 8.082287 8.030868 30 C 6.478985 6.906694 6.853297 6.937677 6.789085 31 C 10.017168 10.301332 10.216996 10.444978 10.447428 32 H 5.567968 6.196267 6.874471 6.464327 5.641584 33 H 5.546615 6.151509 6.027424 4.908709 3.894622 34 H 1.082955 2.109838 3.401340 3.836620 3.432872 35 H 3.303005 2.192450 1.088433 2.161884 3.331235 36 H 3.478402 4.387185 4.373185 3.697768 2.727706 37 H 5.536939 6.333514 7.163369 7.574207 7.140083 38 H 7.220213 7.851800 8.392542 8.769392 8.464424 39 H 9.239953 9.695638 9.992464 10.363904 10.213948 40 H 8.287783 8.528542 8.198242 8.225628 8.250169 41 H 5.925148 6.327315 6.122804 6.071670 5.924535 42 H 4.312705 5.251543 5.268030 4.250271 2.950212 43 H 4.672532 5.867702 6.283111 5.519459 4.194243 21 22 23 24 25 21 C 0.000000 22 C 1.477686 0.000000 23 C 3.889381 2.423973 0.000000 24 C 3.613417 2.216767 1.368107 0.000000 25 C 4.865230 3.587504 2.539636 1.475118 0.000000 26 C 6.098268 4.721898 3.022189 2.507092 1.401211 27 C 7.283486 5.974094 4.405443 3.778355 2.421992 28 C 7.450352 6.306108 5.207363 4.267527 2.792526 29 C 6.489250 5.518337 4.953720 3.764735 2.421973 30 C 5.127630 4.132173 3.772596 2.485597 1.400607 31 C 8.831388 7.726927 6.621276 5.705634 4.230645 32 H 6.305186 7.330640 9.053298 9.468583 10.898884 33 H 5.003988 6.455418 8.789822 8.599738 9.773805 34 H 2.962821 3.063414 4.266335 4.681023 6.028251 35 H 4.866822 5.269646 6.682082 6.287109 6.999673 36 H 1.085497 2.131478 4.486511 3.911590 4.944706 37 H 4.931653 3.482967 1.080109 2.212360 2.944646 38 H 6.293238 4.840383 2.722281 2.734408 2.162248 39 H 8.228272 6.868815 5.067726 4.654365 3.406350 40 H 6.951852 6.156583 5.896890 4.634906 3.406479 41 H 4.471572 3.734057 4.039279 2.676201 2.146872 42 H 2.751452 4.143642 6.478277 6.199524 7.344231 43 H 3.083859 4.111733 6.089248 6.130022 7.404748 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407618 1.400077 0.000000 29 C 2.790085 2.427596 1.398946 0.000000 30 C 2.415769 2.790691 2.407989 1.386858 0.000000 31 C 3.721840 2.455634 1.438120 2.455806 3.723067 32 H 11.920945 13.241800 13.624839 12.751735 11.375634 33 H 11.052042 12.174961 12.160334 11.019448 9.770400 34 H 6.959078 8.238114 8.685696 7.971864 6.641684 35 H 8.127618 8.983719 8.853754 7.840426 6.847709 36 H 6.263421 7.328159 7.311871 6.227023 4.936520 37 H 2.911970 4.245819 5.282077 5.310741 4.312715 38 H 1.084578 2.133426 3.385943 3.874571 3.403677 39 H 2.149254 1.084077 2.156333 3.408197 3.874740 40 H 3.874293 3.408342 2.155151 1.084233 2.150436 41 H 3.394043 3.874064 3.394028 2.147849 1.083439 42 H 8.602840 9.718029 9.743237 8.659693 7.392157 43 H 8.494525 9.710185 9.963903 9.061293 7.747706 31 32 33 34 35 31 C 0.000000 32 H 15.038390 0.000000 33 H 13.451045 4.167932 0.000000 34 H 10.082694 5.538363 6.120265 0.000000 35 H 9.980577 7.909630 7.018555 4.186000 0.000000 36 H 8.631200 6.871818 4.861291 3.973717 5.112452 37 H 6.624354 9.746619 9.767521 4.957695 7.475122 38 H 4.586966 11.773195 11.262242 6.851808 8.502553 39 H 2.673584 14.055026 13.153241 9.022410 9.905599 40 H 2.673908 13.227842 11.204289 8.587404 8.000664 41 H 4.600793 10.747725 8.889314 6.239563 6.155780 42 H 11.051599 5.193965 2.567905 4.797553 6.237063 43 H 11.325382 4.806532 3.519904 4.758658 7.294340 36 37 38 39 40 36 H 0.000000 37 H 5.559788 0.000000 38 H 6.612323 2.250676 0.000000 39 H 8.327058 4.698308 2.460661 0.000000 40 H 6.550061 6.332734 4.958748 4.300927 0.000000 41 H 4.134564 4.786037 4.295672 4.958128 2.483394 42 H 2.487263 7.485558 8.830222 10.684515 8.928317 43 H 3.236247 6.968653 8.521264 10.576932 9.503263 41 42 43 41 H 0.000000 42 H 6.577772 0.000000 43 H 7.124742 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270155 0.0637330 0.0618223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7287177450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000034 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000000035 -0.000001103 2 9 -0.000000220 0.000001269 0.000000256 3 9 -0.000000235 0.000001251 0.000000749 4 8 -0.000000061 0.000000750 -0.000000401 5 1 -0.000000037 0.000001493 -0.000001023 6 7 -0.000000436 0.000002657 -0.000000160 7 7 -0.000000175 0.000001800 -0.000000568 8 7 -0.000000296 0.000001518 -0.000000766 9 7 -0.000000041 -0.000000255 -0.000000001 10 7 0.000000455 -0.000003729 0.000001270 11 6 -0.000000185 0.000003057 -0.000000940 12 6 -0.000000493 0.000002644 -0.000000311 13 6 0.000000161 0.000001181 -0.000000307 14 6 -0.000000191 0.000000521 -0.000000511 15 6 -0.000000157 0.000001456 0.000000588 16 6 0.000000118 0.000000718 0.000000148 17 6 -0.000000332 0.000000929 0.000000675 18 6 -0.000000484 0.000001729 0.000001106 19 6 -0.000000431 0.000000327 0.000001434 20 6 -0.000000191 0.000001245 0.000000465 21 6 -0.000000137 0.000000224 -0.000000773 22 6 -0.000000093 -0.000000361 -0.000000309 23 6 0.000000065 -0.000001208 -0.000000585 24 6 0.000000399 -0.000001203 -0.000000405 25 6 0.000000246 -0.000001867 -0.000000193 26 6 0.000000106 -0.000002378 0.000000178 27 6 0.000000395 -0.000003157 -0.000000342 28 6 0.000000323 -0.000002360 0.000000985 29 6 0.000000383 -0.000002360 0.000000576 30 6 0.000000402 -0.000001020 0.000000841 31 6 0.000000696 -0.000003669 -0.000000234 32 1 -0.000000377 0.000002828 -0.000000790 33 1 -0.000000300 0.000001991 0.000000227 34 1 -0.000000104 0.000000991 -0.000000266 35 1 -0.000000378 0.000000777 0.000001234 36 1 0.000000026 -0.000000079 0.000000192 37 1 0.000000424 -0.000001128 -0.000001155 38 1 0.000000361 -0.000001920 -0.000000753 39 1 0.000000571 -0.000003052 -0.000000364 40 1 0.000000281 -0.000002416 0.000001156 41 1 0.000000084 -0.000001495 0.000000901 42 1 -0.000000207 0.000001067 -0.000000038 43 1 -0.000000259 0.000001269 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000727 RMS 0.000000159 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -4.18D-11 DEPred=-4.31D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.69D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00205 0.00216 0.00347 0.00939 0.01038 Eigenvalues --- 0.01319 0.01527 0.01560 0.01691 0.01787 Eigenvalues --- 0.01797 0.01874 0.01890 0.02023 0.02080 Eigenvalues --- 0.02099 0.02144 0.02151 0.02181 0.02189 Eigenvalues --- 0.02205 0.02213 0.02220 0.02351 0.02394 Eigenvalues --- 0.02454 0.02500 0.02549 0.02573 0.02600 Eigenvalues --- 0.02951 0.03440 0.04142 0.04797 0.05693 Eigenvalues --- 0.05822 0.05909 0.06525 0.06736 0.07165 Eigenvalues --- 0.08476 0.08869 0.09215 0.10245 0.12595 Eigenvalues --- 0.12936 0.14536 0.15778 0.15821 0.15970 Eigenvalues --- 0.15997 0.16001 0.16005 0.16062 0.16093 Eigenvalues --- 0.16451 0.16921 0.17944 0.20341 0.21081 Eigenvalues --- 0.21996 0.22359 0.22746 0.22888 0.23695 Eigenvalues --- 0.23797 0.24173 0.24369 0.24610 0.24977 Eigenvalues --- 0.25100 0.25357 0.26061 0.26527 0.28037 Eigenvalues --- 0.29668 0.30240 0.30544 0.31282 0.32836 Eigenvalues --- 0.33346 0.34081 0.34482 0.34616 0.34923 Eigenvalues --- 0.35019 0.35119 0.35236 0.35307 0.35412 Eigenvalues --- 0.35426 0.35465 0.35568 0.35712 0.35911 Eigenvalues --- 0.35977 0.36064 0.37429 0.40713 0.42085 Eigenvalues --- 0.42511 0.43526 0.45756 0.45986 0.46582 Eigenvalues --- 0.46860 0.47750 0.48222 0.48969 0.50422 Eigenvalues --- 0.50836 0.51464 0.51775 0.53114 0.54104 Eigenvalues --- 0.55109 0.56867 0.57446 0.58570 0.63433 Eigenvalues --- 0.64508 0.70015 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.94064557D-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= 2.05448640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49767 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79242 -0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64676 0.00000 0.00000 0.00000 0.00000 2.64676 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64576 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87040 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 -0.00000 0.00000 0.00000 0.00000 1.79463 A4 1.79465 -0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15918 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00774 0.00000 0.00000 -0.00000 -0.00000 2.00774 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00128 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11810 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03388 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 A30 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08505 -0.00000 0.00000 -0.00000 -0.00000 2.08505 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A34 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A35 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01290 -0.00000 0.00000 -0.00000 -0.00000 2.01290 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18266 0.00000 0.00000 -0.00000 -0.00000 2.18266 A40 2.16055 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 -0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03292 A46 2.13118 -0.00000 0.00000 -0.00000 -0.00000 2.13118 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93625 A48 1.94791 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 -0.00000 -0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09756 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A54 2.24986 0.00000 0.00000 0.00000 0.00000 2.24986 A55 1.99657 0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A58 2.11666 -0.00000 0.00000 0.00000 0.00000 2.11666 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A63 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A64 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A70 2.08781 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00927 0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D3 -0.01048 -0.00000 0.00000 0.00000 0.00000 -0.01048 D4 3.12681 0.00000 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1.21799 D23 2.29769 -0.00000 0.00000 -0.00001 -0.00001 2.29768 D24 0.14554 -0.00000 0.00000 -0.00002 -0.00002 0.14553 D25 -1.93166 -0.00000 0.00000 -0.00002 -0.00002 -1.93168 D26 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D27 -3.13526 -0.00000 0.00000 0.00000 0.00000 -3.13526 D28 -0.00316 -0.00000 0.00000 0.00000 0.00000 -0.00316 D29 -3.13758 0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20272 0.00000 0.00000 -0.00000 -0.00000 1.20272 D31 -1.30145 -0.00000 0.00000 -0.00000 -0.00000 -1.30145 D32 -2.60508 0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97223 0.00000 0.00000 -0.00000 -0.00000 -2.97224 D34 0.80678 -0.00000 0.00000 -0.00000 -0.00000 0.80678 D35 -0.49686 0.00000 0.00000 -0.00001 -0.00001 -0.49686 D36 -0.86948 -0.00000 0.00000 -0.00000 -0.00000 -0.86948 D37 2.90953 -0.00000 0.00000 -0.00000 -0.00000 2.90953 D38 1.60590 -0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04161 -0.00000 0.00000 0.00000 0.00000 -0.04161 D40 -2.56117 -0.00000 0.00000 0.00000 0.00000 -2.56117 D41 2.45294 0.00000 0.00000 0.00000 0.00000 2.45295 D42 -0.06662 0.00000 0.00000 0.00000 0.00000 -0.06662 D43 0.07401 -0.00000 0.00000 -0.00000 -0.00000 0.07401 D44 2.66666 -0.00000 0.00000 0.00000 0.00000 2.66666 D45 -2.39355 -0.00000 0.00000 0.00000 0.00000 -2.39355 D46 0.19910 -0.00000 0.00000 0.00000 0.00000 0.19910 D47 -2.87809 0.00000 0.00000 0.00000 0.00000 -2.87809 D48 0.27821 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28931 -0.00000 0.00000 0.00000 0.00000 -0.28931 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86699 D51 2.28820 0.00000 0.00000 -0.00000 -0.00000 2.28820 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83868 D53 0.07749 0.00000 0.00000 0.00000 0.00000 0.07749 D54 3.07446 0.00000 0.00000 -0.00000 -0.00000 3.07446 D55 -2.46941 -0.00000 0.00000 0.00000 0.00000 -2.46941 D56 0.52756 -0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24704 -0.00000 0.00000 0.00000 0.00000 1.24704 D58 -2.03918 -0.00000 0.00000 -0.00000 -0.00000 -2.03918 D59 -0.20142 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55546 0.00000 0.00000 0.00000 0.00000 -2.55546 D61 2.32337 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03068 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20820 -0.00000 0.00000 0.00000 0.00000 -0.20820 D65 -0.02113 -0.00000 0.00000 -0.00000 -0.00000 -0.02113 D66 2.91859 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73692 -0.00000 0.00000 -0.00000 -0.00000 2.73692 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25399 D75 -0.12666 -0.00000 0.00000 0.00001 0.00001 -0.12664 D76 3.00190 -0.00000 0.00000 0.00001 0.00001 3.00192 D77 1.19179 0.00000 0.00000 0.00001 0.00001 1.19180 D78 -1.96284 0.00000 0.00000 0.00001 0.00001 -1.96282 D79 -2.74193 0.00000 0.00000 0.00001 0.00001 -2.74192 D80 0.38663 0.00000 0.00000 0.00001 0.00001 0.38664 D81 0.01008 0.00000 0.00000 -0.00000 -0.00000 0.01008 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12674 -0.00000 0.00000 -0.00001 -0.00001 -3.12675 D84 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D85 -3.01703 -0.00000 0.00000 -0.00006 -0.00006 -3.01709 D86 0.12545 -0.00000 0.00000 -0.00006 -0.00006 0.12539 D87 0.13269 -0.00000 0.00000 -0.00006 -0.00006 0.13263 D88 -3.00801 -0.00000 0.00000 -0.00007 -0.00007 -3.00807 D89 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D90 0.01703 -0.00000 0.00000 -0.00001 -0.00001 0.01702 D91 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D92 -3.12545 -0.00000 0.00000 -0.00001 -0.00001 -3.12546 D93 3.13506 0.00000 0.00000 0.00000 0.00000 3.13506 D94 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D95 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D96 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13733 D97 -0.00369 -0.00000 0.00000 0.00000 0.00000 -0.00369 D98 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D99 3.12904 0.00000 0.00000 0.00001 0.00001 3.12905 D100 -0.00817 0.00000 0.00000 0.00001 0.00001 -0.00816 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D103 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D104 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D107 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.408496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612150 5.315477 7.281317 2 9 0 -1.115613 7.946063 3.831120 3 9 0 3.889018 9.618356 3.864565 4 8 0 3.104936 5.629134 4.901113 5 1 0 3.257016 5.388176 3.965613 6 7 0 5.277204 7.434413 0.956658 7 7 0 4.369495 6.034379 2.467848 8 7 0 4.958100 7.079125 3.088959 9 7 0 2.047140 7.544771 8.477735 10 7 0 -0.367550 9.397507 15.460691 11 6 0 4.583907 6.293927 1.190522 12 6 0 5.490644 7.902846 2.174002 13 6 0 4.934211 7.174355 4.540349 14 6 0 3.530585 6.931642 5.060436 15 6 0 2.415897 8.011451 4.920335 16 6 0 1.057786 7.521515 4.581985 17 6 0 0.114302 8.377970 4.147212 18 6 0 0.348550 9.808953 4.258951 19 6 0 1.637670 10.186939 4.202938 20 6 0 2.661885 9.350740 4.358430 21 6 0 3.062462 7.583972 6.292777 22 6 0 2.279242 6.924879 7.358478 23 6 0 0.980222 5.534167 8.859849 24 6 0 1.311053 6.769233 9.346552 25 6 0 0.950098 7.317846 10.667426 26 6 0 0.333024 6.522021 11.641734 27 6 0 -0.009514 7.052256 12.875287 28 6 0 0.268423 8.396398 13.151425 29 6 0 0.889553 9.200530 12.189854 30 6 0 1.226409 8.659838 10.957963 31 6 0 -0.083862 8.951054 14.430658 32 1 0 4.227360 5.638150 0.409564 33 1 0 6.007717 8.813709 2.438808 34 1 0 0.825879 6.470327 4.700364 35 1 0 -0.476874 10.446330 4.570581 36 1 0 3.689829 8.376035 6.689451 37 1 0 0.404776 4.751072 9.331294 38 1 0 0.123599 5.476540 11.443190 39 1 0 -0.486237 6.433149 13.626729 40 1 0 1.103055 10.240272 12.411024 41 1 0 1.707194 9.272856 10.205040 42 1 0 5.317405 8.151974 4.822023 43 1 0 5.576856 6.395652 4.960147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124894 0.000000 3 F 5.947528 5.276743 0.000000 4 O 2.827041 4.932148 4.195605 0.000000 5 H 3.701994 5.067619 4.278324 0.977932 0.000000 6 N 7.610770 7.027975 3.892632 4.851443 4.161977 7 N 5.593680 5.966528 3.876411 2.772023 1.974459 8 N 5.646388 6.179998 2.862200 2.969948 2.553726 9 N 2.567174 5.635165 5.382714 4.192949 5.145284 10 N 9.353306 11.743645 12.354646 11.737269 12.702324 11 C 6.847370 6.495140 4.322638 4.049418 3.206579 12 C 6.915335 6.811060 2.892435 4.277675 3.810843 13 C 4.690887 6.139944 2.742673 2.421591 2.516692 14 C 3.350327 4.911967 2.962603 1.379524 1.912005 15 C 3.672672 3.696245 2.422164 2.480036 2.915570 16 C 3.529917 2.338312 3.595457 2.806025 3.125326 17 C 4.630877 1.341324 3.983332 4.131387 4.341486 18 C 5.560819 2.407731 3.567462 5.047863 5.299858 19 C 5.762657 3.569362 2.346562 4.838792 5.070181 20 C 5.092010 4.064562 1.349584 3.786972 4.026215 21 C 2.868220 4.862837 3.273855 2.399983 3.205474 22 C 1.743886 5.001011 4.696129 2.898166 3.850848 23 C 1.714328 5.958010 7.077751 4.493886 5.399875 24 C 2.543475 6.139514 6.694445 4.927451 5.886306 25 C 3.989177 7.169163 7.759415 6.383216 7.345734 26 C 4.701612 8.070449 9.094875 7.342800 8.292055 27 C 6.077721 9.155288 10.147735 8.678279 9.634401 28 C 6.764306 9.433262 10.042293 9.152660 10.117323 29 C 6.301549 8.686934 8.858996 8.413592 9.368942 30 C 4.985105 7.535678 7.637051 7.028475 7.982487 31 C 8.197985 10.696950 11.308024 10.583752 11.548712 32 H 7.359648 6.751361 5.281433 4.629679 3.694528 33 H 7.416774 7.309800 2.677522 4.962923 4.650997 34 H 2.934829 2.588971 4.471182 2.437624 2.760677 35 H 6.167476 2.684422 4.499446 6.011987 6.316078 36 H 3.746207 5.607781 3.092413 3.329522 4.066193 37 H 2.445140 6.539990 8.106511 5.261973 6.109968 38 H 4.422998 8.098012 9.421708 7.190996 8.108037 39 H 6.776184 9.931716 11.161911 9.469917 10.413505 40 H 7.129283 9.154269 9.010568 9.037083 9.975337 41 H 4.921183 7.096160 6.714265 6.584985 7.511534 42 H 5.274727 6.512143 2.259931 3.356485 3.552073 43 H 4.719481 6.961869 3.799331 2.588710 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251161 0.000000 8 N 2.185123 1.350455 0.000000 9 N 8.186091 6.617655 6.142428 0.000000 10 N 15.687063 14.232505 13.667377 7.617416 0.000000 11 C 1.355014 1.320946 2.088210 7.816858 15.420339 12 C 1.321708 2.198747 1.341367 7.191870 14.597553 13 C 3.609448 2.431811 1.454707 4.896468 12.341189 14 C 4.488257 2.868861 2.438498 3.775509 11.377225 15 C 4.922477 3.706757 3.268939 3.606781 10.989442 16 C 5.563638 4.201020 4.199677 4.019482 11.130910 17 C 6.142108 5.139976 5.125356 4.814926 11.369540 18 C 6.390243 5.798574 5.483502 5.080342 11.232145 19 C 5.600084 5.264709 4.682383 5.042084 11.462160 20 C 4.699389 4.181924 3.470504 4.539616 11.508252 21 C 5.779412 4.328931 3.756695 2.409660 9.955127 22 C 7.087361 5.392625 5.042704 1.300336 8.874979 23 C 9.194314 7.252245 7.177296 2.307997 7.766145 24 C 9.303932 7.563772 7.249446 1.377725 6.863543 25 C 10.631860 8.976227 8.576376 2.459622 5.388559 26 C 11.808820 10.034494 9.739181 3.741002 4.831527 27 C 13.044123 11.336956 10.974977 4.879637 3.508946 28 C 13.218382 11.684893 11.179512 5.072718 2.596034 29 C 12.188328 10.800551 10.192140 4.226272 3.509627 30 C 10.859867 9.426244 8.851294 2.840511 4.833158 31 C 14.580463 13.093823 12.552276 6.477352 1.157915 32 H 2.151288 2.100888 3.128825 8.572278 16.179690 33 H 2.152411 3.226343 2.129125 7.332464 14.510489 34 H 5.895684 4.210866 4.476886 4.112718 11.215048 35 H 7.432462 6.882884 6.562942 5.482294 10.941046 36 H 6.022568 4.875165 4.031629 2.566590 9.718044 37 H 10.053626 8.029493 8.069655 3.351219 7.730159 38 H 11.847373 9.944626 9.784368 4.095303 5.635204 39 H 13.955303 12.176115 11.878665 5.845155 3.487825 40 H 12.509950 11.279446 10.571429 4.860842 3.489040 41 H 10.082530 8.799984 8.125235 2.466865 5.651723 42 H 3.931610 3.305280 2.069690 4.942424 12.126472 43 H 4.146895 2.792810 2.085986 5.113981 12.434168 11 12 13 14 15 11 C 0.000000 12 C 2.092373 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061083 3.621681 1.516432 0.000000 15 C 4.643453 4.124101 2.680863 1.558251 0.000000 16 C 5.044058 5.059054 3.892162 2.586813 1.482897 17 C 5.750010 5.746682 4.983449 3.820580 2.455482 18 C 6.301500 5.866974 5.296091 4.364246 2.818220 19 C 5.736768 4.917222 4.478470 3.862045 2.419307 20 C 4.803532 3.856164 3.151701 2.664487 1.473073 21 C 5.478321 4.791873 2.596581 1.470829 1.576192 22 C 6.614624 6.176432 3.879813 2.616658 2.672799 23 C 8.507781 8.405658 6.081309 4.784644 4.870099 24 C 8.801041 8.378517 6.032495 4.829440 4.728127 25 C 10.201210 9.648681 7.309912 6.184368 5.971492 26 C 11.284940 10.869484 8.486821 7.328415 7.192633 27 C 12.578088 12.062037 9.691569 8.580137 8.371615 28 C 12.888249 12.166306 9.869832 8.845977 8.515319 29 C 11.961684 11.098258 8.887045 7.934199 7.522602 30 C 10.595906 9.793606 7.559116 6.563286 6.187750 31 C 14.288092 13.505535 11.231916 10.244185 9.878153 32 H 1.080307 3.136554 4.463512 4.877419 5.409344 33 H 3.151945 1.080352 2.873391 4.068329 4.438780 34 H 5.145180 5.494966 4.171289 2.767291 2.225221 35 H 7.367411 6.915502 6.323494 5.352823 3.797247 36 H 5.947501 4.884274 2.758834 2.182962 2.210339 37 H 9.279962 9.328802 7.024331 5.724141 5.842194 38 H 11.210694 10.982258 8.583343 7.380002 7.363969 39 H 13.430747 13.001849 10.606269 9.474425 9.312074 40 H 12.393128 11.380295 9.274973 8.418496 7.924747 41 H 9.920233 8.982705 6.848801 5.939107 5.479189 42 H 4.144654 2.665351 1.087160 2.176873 2.906572 43 H 3.899534 3.168859 1.093435 2.117680 3.550219 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416555 1.454328 0.000000 19 C 2.753984 2.365613 1.344560 0.000000 20 C 2.443190 2.735155 2.360376 1.331324 0.000000 21 C 2.636178 3.731693 4.056145 3.629449 2.650213 22 C 3.091414 4.136504 4.653227 4.583676 3.877049 23 C 4.717593 5.571892 6.311978 6.615690 6.136529 24 C 4.830235 5.572556 6.004165 6.184187 5.776703 25 C 6.089800 6.658499 6.901886 7.105917 6.845897 26 C 7.166891 7.724005 8.081439 8.394606 8.153022 27 C 8.374854 8.829051 9.053664 9.367448 9.217172 28 C 8.650075 9.005550 9.004323 9.228016 9.162760 29 C 7.792757 8.121681 7.972584 8.082296 8.030873 30 C 6.478990 6.906704 6.853311 6.937690 6.789092 31 C 10.017150 10.301309 10.216977 10.444968 10.447423 32 H 5.567976 6.196279 6.874485 6.464338 5.641594 33 H 5.546602 6.151492 6.027405 4.908689 3.894605 34 H 1.082955 2.109839 3.401340 3.836619 3.432873 35 H 3.303006 2.192451 1.088433 2.161883 3.331235 36 H 3.478400 4.387183 4.373183 3.697767 2.727706 37 H 5.536940 6.333519 7.163378 7.574214 7.140088 38 H 7.220163 7.851731 8.392479 8.769351 8.464405 39 H 9.239910 9.695577 9.992407 10.363868 10.213931 40 H 8.287794 8.528563 8.198269 8.225651 8.250181 41 H 5.925173 6.327354 6.122850 6.071706 5.924555 42 H 4.312708 5.251545 5.268031 4.250271 2.950211 43 H 4.672533 5.867703 6.283111 5.519458 4.194242 21 22 23 24 25 21 C 0.000000 22 C 1.477686 0.000000 23 C 3.889381 2.423973 0.000000 24 C 3.613417 2.216767 1.368107 0.000000 25 C 4.865230 3.587504 2.539637 1.475118 0.000000 26 C 6.098272 4.721901 3.022186 2.507093 1.401212 27 C 7.283488 5.974095 4.405442 3.778355 2.421991 28 C 7.450352 6.306108 5.207364 4.267528 2.792526 29 C 6.489247 5.518335 4.953723 3.764735 2.421973 30 C 5.127626 4.132171 3.772600 2.485598 1.400607 31 C 8.831387 7.726926 6.621277 5.705634 4.230645 32 H 6.305188 7.330636 9.053288 9.468577 10.898879 33 H 5.003984 6.455413 8.789816 8.599737 9.773806 34 H 2.962818 3.063406 4.266326 4.681005 6.028230 35 H 4.866822 5.269645 6.682087 6.287100 6.999656 36 H 1.085497 2.131479 4.486514 3.911595 4.944711 37 H 4.931653 3.482967 1.080109 2.212361 2.944648 38 H 6.293246 4.840388 2.722274 2.734409 2.162249 39 H 8.228276 6.868817 5.067723 4.654365 3.406350 40 H 6.951846 6.156579 5.896894 4.634907 3.406479 41 H 4.471564 3.734053 4.039285 2.676202 2.146872 42 H 2.751455 4.143645 6.478279 6.199532 7.344241 43 H 3.083858 4.111731 6.089242 6.130024 7.404753 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790084 2.427596 1.398946 0.000000 30 C 2.415769 2.790691 2.407989 1.386858 0.000000 31 C 3.721840 2.455634 1.438119 2.455805 3.723067 32 H 11.920936 13.241791 13.624834 12.751735 11.375633 33 H 11.052051 12.174970 12.160337 11.019444 9.770394 34 H 6.959038 8.238076 8.685674 7.971859 6.641682 35 H 8.127567 8.983669 8.853732 7.840438 6.847728 36 H 6.263434 7.328171 7.311876 6.227019 4.936515 37 H 2.911966 4.245818 5.282082 5.310749 4.312723 38 H 1.084578 2.133425 3.385943 3.874571 3.403678 39 H 2.149254 1.084078 2.156333 3.408197 3.874740 40 H 3.874293 3.408342 2.155151 1.084233 2.150435 41 H 3.394043 3.874064 3.394028 2.147849 1.083439 42 H 8.602863 9.718050 9.743248 8.659693 7.392154 43 H 8.494549 9.710206 9.963909 9.061282 7.747692 31 32 33 34 35 31 C 0.000000 32 H 15.038386 0.000000 33 H 13.451047 4.167934 0.000000 34 H 10.082672 5.538371 6.120255 0.000000 35 H 9.980553 7.909644 7.018535 4.186001 0.000000 36 H 8.631203 6.871821 4.861290 3.973714 5.112450 37 H 6.624359 9.746605 9.767514 4.957689 7.475136 38 H 4.586966 11.773184 11.262258 6.851753 8.502478 39 H 2.673585 14.055016 13.153254 9.022363 9.905530 40 H 2.673907 13.227843 11.204280 8.587409 8.000699 41 H 4.600792 10.747728 8.889301 6.239580 6.155837 42 H 11.051610 5.193967 2.567906 4.797556 6.237063 43 H 11.325387 4.806531 3.519914 4.758660 7.294340 36 37 38 39 40 36 H 0.000000 37 H 5.559789 0.000000 38 H 6.612344 2.250660 0.000000 39 H 8.327073 4.698303 2.460659 0.000000 40 H 6.550051 6.332744 4.958748 4.300927 0.000000 41 H 4.134548 4.786048 4.295673 4.958128 2.483393 42 H 2.487267 7.485557 8.830256 10.684543 8.928307 43 H 3.236245 6.968642 8.521304 10.576963 9.503240 41 42 43 41 H 0.000000 42 H 6.577755 0.000000 43 H 7.124710 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270160 0.0637330 0.0618224 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7293424424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000049 -0.000033 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3209. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2514 1446. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000000537 -0.000001065 2 9 -0.000000026 0.000001304 0.000000472 3 9 -0.000000174 0.000001381 0.000000632 4 8 0.000000229 0.000000688 -0.000000975 5 1 -0.000000064 0.000001675 -0.000000314 6 7 0.000000153 0.000003375 -0.000000976 7 7 -0.000000343 0.000001591 -0.000000447 8 7 -0.000000240 0.000001360 -0.000001085 9 7 0.000000004 -0.000000205 0.000000283 10 7 0.000000317 -0.000003473 0.000001399 11 6 -0.000000037 0.000003462 0.000000150 12 6 -0.000000816 0.000001983 -0.000000856 13 6 0.000000083 0.000001251 -0.000000478 14 6 -0.000000663 -0.000000359 -0.000000293 15 6 0.000000389 0.000001987 0.000000644 16 6 -0.000000217 0.000000913 -0.000000039 17 6 -0.000000409 0.000000462 0.000000459 18 6 -0.000000433 0.000002038 0.000001096 19 6 -0.000000327 0.000000855 0.000001286 20 6 -0.000000753 0.000000745 0.000000714 21 6 0.000000082 0.000000347 -0.000000947 22 6 -0.000000195 -0.000000372 -0.000000066 23 6 0.000000350 -0.000001154 -0.000000888 24 6 0.000000307 -0.000001039 -0.000000342 25 6 0.000000286 -0.000001714 -0.000000232 26 6 0.000000261 -0.000002491 -0.000000257 27 6 0.000000166 -0.000003077 0.000000104 28 6 0.000000305 -0.000002437 0.000000686 29 6 0.000000500 -0.000001999 0.000000580 30 6 0.000000378 -0.000001451 0.000000658 31 6 0.000000742 -0.000003989 0.000000082 32 1 -0.000000397 0.000002909 -0.000000689 33 1 -0.000000306 0.000001897 0.000000329 34 1 -0.000000071 0.000001021 -0.000000377 35 1 -0.000000350 0.000000561 0.000001303 36 1 -0.000000029 -0.000000054 0.000000352 37 1 0.000000468 -0.000000986 -0.000001171 38 1 0.000000420 -0.000001802 -0.000000704 39 1 0.000000531 -0.000002961 -0.000000389 40 1 0.000000260 -0.000002501 0.000001200 41 1 0.000000118 -0.000001532 0.000000885 42 1 -0.000000259 0.000001070 0.000000013 43 1 -0.000000281 0.000001260 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003989 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001019 RMS 0.000000223 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= -4.55D-11 DEPred=-3.41D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.38D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00066 0.00213 0.00322 0.00977 0.01051 Eigenvalues --- 0.01325 0.01532 0.01590 0.01697 0.01794 Eigenvalues --- 0.01807 0.01876 0.01913 0.02035 0.02090 Eigenvalues --- 0.02099 0.02144 0.02152 0.02181 0.02189 Eigenvalues --- 0.02205 0.02214 0.02241 0.02353 0.02414 Eigenvalues --- 0.02497 0.02510 0.02552 0.02568 0.02590 Eigenvalues --- 0.02979 0.03472 0.04243 0.04859 0.05812 Eigenvalues --- 0.05834 0.05887 0.06588 0.06775 0.07252 Eigenvalues --- 0.08489 0.09037 0.09324 0.10380 0.12620 Eigenvalues --- 0.12935 0.14848 0.15815 0.15866 0.15976 Eigenvalues --- 0.15996 0.16001 0.16005 0.16052 0.16084 Eigenvalues --- 0.16396 0.16970 0.17958 0.20342 0.21167 Eigenvalues --- 0.22008 0.22368 0.22707 0.22919 0.23712 Eigenvalues --- 0.23871 0.24147 0.24350 0.24598 0.24983 Eigenvalues --- 0.25115 0.25387 0.26087 0.26243 0.28045 Eigenvalues --- 0.29697 0.30355 0.30842 0.31373 0.32907 Eigenvalues --- 0.33365 0.34202 0.34484 0.34895 0.34934 Eigenvalues --- 0.35078 0.35210 0.35271 0.35304 0.35414 Eigenvalues --- 0.35438 0.35545 0.35579 0.35786 0.35911 Eigenvalues --- 0.35961 0.36109 0.38824 0.41036 0.42054 Eigenvalues --- 0.42517 0.44420 0.45758 0.45850 0.46565 Eigenvalues --- 0.46851 0.47844 0.48296 0.48780 0.50118 Eigenvalues --- 0.50802 0.51549 0.51925 0.53442 0.54180 Eigenvalues --- 0.55212 0.56343 0.57198 0.58520 0.62898 Eigenvalues --- 0.64358 0.75664 1.30462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.58883753D-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= 6.56791330D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016480 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 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53474 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60692 -0.00000 0.00000 0.00001 0.00001 2.60693 R7 2.56060 0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49767 -0.00000 0.00000 0.00000 0.00000 2.49767 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04149 R17 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00002 -0.00002 2.94465 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77947 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78371 R25 2.97857 -0.00000 0.00000 0.00001 0.00001 2.97858 R26 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79242 0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64676 0.00000 0.00000 0.00000 0.00000 2.64676 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64576 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 0.00000 0.00000 1.55334 A2 1.87040 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79463 -0.00000 0.00000 0.00001 0.00001 1.79463 A4 1.79465 -0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00001 -0.00001 1.99908 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 0.00001 0.00001 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 -0.00000 1.92462 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21662 A14 2.14192 -0.00000 0.00000 0.00001 0.00001 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00001 0.00001 1.96203 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00001 -0.00001 1.97915 A22 2.00774 0.00000 0.00000 -0.00001 -0.00001 2.00773 A23 2.00128 -0.00000 0.00000 -0.00000 -0.00000 2.00128 A24 2.11810 -0.00000 0.00000 0.00001 0.00001 2.11811 A25 2.10710 0.00000 0.00000 0.00001 0.00001 2.10711 A26 2.03389 -0.00000 0.00000 0.00001 0.00001 2.03390 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 -0.00000 0.00000 0.00000 0.00000 1.94582 A29 2.07688 -0.00000 0.00000 -0.00001 -0.00001 2.07687 A30 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A31 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08505 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A35 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08085 A37 2.01290 -0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 -0.00000 0.00000 0.00001 0.00001 2.06695 A39 2.18266 0.00000 0.00000 -0.00001 -0.00001 2.18266 A40 2.16056 0.00000 0.00000 0.00001 0.00001 2.16056 A41 2.06203 -0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 -0.00000 0.00000 0.00001 0.00001 2.13204 A43 2.07960 0.00000 0.00000 -0.00001 -0.00001 2.07959 A44 2.18356 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2.10045 A63 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A70 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 A77 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D2 3.13851 0.00000 0.00000 0.00000 0.00000 3.13852 D3 -0.01048 -0.00000 0.00000 0.00000 0.00000 -0.01048 D4 3.12682 -0.00000 0.00000 0.00003 0.00003 3.12684 D5 -0.89313 0.00000 0.00000 -0.00001 -0.00001 -0.89314 D6 1.65300 0.00000 0.00000 -0.00001 -0.00001 1.65299 D7 2.87283 -0.00000 0.00000 -0.00001 -0.00001 2.87282 D8 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00702 D9 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D10 0.00593 0.00000 0.00000 0.00000 0.00000 0.00594 D11 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12954 D12 -0.00106 -0.00000 0.00000 0.00001 0.00001 -0.00106 D13 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D14 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00510 D15 -3.13625 0.00000 0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00327 -0.00000 0.00000 -0.00001 -0.00001 -0.00327 D17 3.13252 0.00000 0.00000 -0.00001 -0.00001 3.13252 D18 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 D19 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D20 -0.83584 0.00000 0.00000 0.00001 0.00001 -0.83584 D21 -2.98799 0.00000 0.00000 0.00000 0.00000 -2.98799 D22 1.21799 0.00000 0.00000 0.00001 0.00001 1.21800 D23 2.29768 -0.00000 0.00000 0.00000 0.00000 2.29768 D24 0.14553 0.00000 0.00000 -0.00000 -0.00000 0.14553 D25 -1.93168 0.00000 0.00000 -0.00000 -0.00000 -1.93168 D26 -0.00528 -0.00000 0.00000 -0.00001 -0.00001 -0.00529 D27 -3.13526 -0.00000 0.00000 -0.00001 -0.00001 -3.13526 D28 -0.00316 0.00000 0.00000 0.00001 0.00001 -0.00315 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20272 0.00000 0.00000 -0.00000 -0.00000 1.20272 D31 -1.30145 -0.00000 0.00000 0.00001 0.00001 -1.30145 D32 -2.60509 0.00000 0.00000 -0.00001 -0.00001 -2.60510 D33 -2.97224 0.00000 0.00000 -0.00000 -0.00000 -2.97224 D34 0.80678 -0.00000 0.00000 0.00001 0.00001 0.80678 D35 -0.49686 0.00000 0.00000 -0.00001 -0.00001 -0.49687 D36 -0.86948 0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90953 -0.00000 0.00000 0.00001 0.00001 2.90954 D38 1.60589 -0.00000 0.00000 -0.00001 -0.00001 1.60589 D39 -0.04161 -0.00000 0.00000 0.00001 0.00001 -0.04159 D40 -2.56117 -0.00000 0.00000 -0.00000 -0.00000 -2.56117 D41 2.45295 0.00000 0.00000 0.00001 0.00001 2.45295 D42 -0.06662 0.00000 0.00000 -0.00001 -0.00001 -0.06663 D43 0.07401 -0.00000 0.00000 -0.00001 -0.00001 0.07399 D44 2.66666 -0.00000 0.00000 0.00001 0.00001 2.66667 D45 -2.39355 -0.00000 0.00000 -0.00000 -0.00000 -2.39356 D46 0.19910 -0.00000 0.00000 0.00002 0.00002 0.19912 D47 -2.87809 -0.00000 0.00000 -0.00003 -0.00003 -2.87812 D48 0.27821 -0.00000 0.00000 -0.00002 -0.00002 0.27820 D49 -0.28931 -0.00000 0.00000 -0.00002 -0.00002 -0.28933 D50 2.86699 -0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28820 0.00000 0.00000 -0.00003 -0.00003 2.28817 D52 -0.83868 0.00000 0.00000 -0.00002 -0.00002 -0.83871 D53 0.07749 -0.00000 0.00000 0.00004 0.00004 0.07753 D54 3.07446 -0.00000 0.00000 0.00003 0.00003 3.07449 D55 -2.46941 0.00000 0.00000 0.00002 0.00002 -2.46939 D56 0.52756 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24704 0.00000 0.00000 0.00003 0.00003 1.24708 D58 -2.03918 0.00000 0.00000 0.00003 0.00003 -2.03915 D59 -0.20141 -0.00000 0.00000 0.00002 0.00002 -0.20140 D60 -2.55546 0.00000 0.00000 0.00001 0.00001 -2.55544 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03068 D63 3.13527 -0.00000 0.00000 0.00001 0.00001 3.13527 D64 -0.20820 -0.00000 0.00000 0.00001 0.00001 -0.20819 D65 -0.02113 -0.00000 0.00000 -0.00001 -0.00001 -0.02114 D66 2.91858 0.00000 0.00000 -0.00001 -0.00001 2.91858 D67 -2.82939 -0.00000 0.00000 0.00001 0.00001 -2.82938 D68 0.51823 -0.00000 0.00000 0.00001 0.00001 0.51824 D69 0.50989 -0.00000 0.00000 0.00001 0.00001 0.50990 D70 -2.42568 -0.00000 0.00000 0.00001 0.00001 -2.42567 D71 -0.27438 0.00000 0.00000 -0.00001 -0.00001 -0.27439 D72 2.64564 -0.00000 0.00000 -0.00002 -0.00002 2.64562 D73 2.73692 -0.00000 0.00000 -0.00000 -0.00000 2.73692 D74 -0.25399 -0.00000 0.00000 0.00001 0.00001 -0.25399 D75 -0.12664 -0.00000 0.00000 0.00009 0.00009 -0.12655 D76 3.00192 0.00000 0.00000 0.00009 0.00009 3.00201 D77 1.19180 0.00000 0.00000 0.00008 0.00008 1.19188 D78 -1.96282 0.00000 0.00000 0.00008 0.00008 -1.96275 D79 -2.74192 -0.00000 0.00000 0.00007 0.00007 -2.74185 D80 0.38664 0.00000 0.00000 0.00007 0.00007 0.38671 D81 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01007 D82 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12675 0.00000 0.00000 -0.00003 -0.00003 -3.12678 D84 0.00704 -0.00000 0.00000 -0.00002 -0.00002 0.00702 D85 -3.01709 -0.00000 0.00000 -0.00028 -0.00028 -3.01737 D86 0.12539 -0.00000 0.00000 -0.00027 -0.00027 0.12512 D87 0.13263 -0.00000 0.00000 -0.00029 -0.00029 0.13234 D88 -3.00807 -0.00000 0.00000 -0.00028 -0.00028 -3.00836 D89 -3.13355 0.00000 0.00000 -0.00001 -0.00001 -3.13356 D90 0.01702 0.00000 0.00000 -0.00003 -0.00003 0.01699 D91 0.00716 0.00000 0.00000 -0.00002 -0.00002 0.00714 D92 -3.12546 -0.00000 0.00000 -0.00004 -0.00004 -3.12550 D93 3.13506 -0.00000 0.00000 0.00001 0.00001 3.13507 D94 -0.00513 -0.00000 0.00000 0.00001 0.00001 -0.00513 D95 -0.00566 0.00000 0.00000 0.00001 0.00001 -0.00565 D96 3.13733 -0.00000 0.00000 0.00001 0.00001 3.13734 D97 -0.00369 -0.00000 0.00000 0.00001 0.00001 -0.00368 D98 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12905 0.00000 0.00000 0.00003 0.00003 3.12908 D100 -0.00816 0.00000 0.00000 0.00002 0.00002 -0.00814 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14048 0.00000 0.00000 -0.00001 -0.00001 -3.14049 D103 3.13589 0.00000 0.00000 0.00001 0.00001 3.13591 D104 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00323 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D107 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000933 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-1.404769D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612391 5.315392 7.281393 2 9 0 -1.115643 7.945987 3.831323 3 9 0 3.888962 9.618367 3.864527 4 8 0 3.105006 5.629134 4.901107 5 1 0 3.257053 5.388189 3.965595 6 7 0 5.277104 7.434451 0.956594 7 7 0 4.369463 6.034409 2.467808 8 7 0 4.958081 7.079158 3.088903 9 7 0 2.047185 7.544760 8.477732 10 7 0 -0.367731 9.397594 15.460583 11 6 0 4.583828 6.293957 1.190473 12 6 0 5.490582 7.902888 2.173930 13 6 0 4.934241 7.174386 4.540294 14 6 0 3.530635 6.931652 5.060425 15 6 0 2.415920 8.011426 4.920361 16 6 0 1.057804 7.521466 4.582066 17 6 0 0.114281 8.377911 4.147360 18 6 0 0.348509 9.808895 4.259117 19 6 0 1.637618 10.186903 4.203034 20 6 0 2.661861 9.350728 4.358459 21 6 0 3.062538 7.583962 6.292787 22 6 0 2.279354 6.924848 7.358501 23 6 0 0.980415 5.534091 8.859905 24 6 0 1.311135 6.769203 9.346565 25 6 0 0.950117 7.317844 10.667411 26 6 0 0.332781 6.522103 11.641622 27 6 0 -0.009802 7.052360 12.875151 28 6 0 0.268341 8.396445 13.151362 29 6 0 0.889720 9.200495 12.189885 30 6 0 1.226625 8.659780 10.958018 31 6 0 -0.084000 8.951130 14.430568 32 1 0 4.227263 5.638180 0.409523 33 1 0 6.007651 8.813760 2.438714 34 1 0 0.825926 6.470271 4.700444 35 1 0 -0.476903 10.446255 4.570815 36 1 0 3.689894 8.376044 6.689441 37 1 0 0.405042 4.750956 9.331373 38 1 0 0.123164 5.476671 11.443015 39 1 0 -0.486730 6.433316 13.626515 40 1 0 1.103377 10.240194 12.411107 41 1 0 1.707601 9.272737 10.205168 42 1 0 5.317434 8.152011 4.821954 43 1 0 5.576910 6.395691 4.960070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124957 0.000000 3 F 5.947549 5.276744 0.000000 4 O 2.827030 4.932152 4.195600 0.000000 5 H 3.701990 5.067626 4.278310 0.977934 0.000000 6 N 7.610756 7.028012 3.892622 4.851428 4.161956 7 N 5.593660 5.966548 3.876399 2.772011 1.974443 8 N 5.646369 6.180024 2.862201 2.969939 2.553715 9 N 2.567169 5.635032 5.382717 4.192954 5.145286 10 N 9.353311 11.743348 12.354622 11.737280 12.702329 11 C 6.847360 6.495173 4.322628 4.049408 3.206564 12 C 6.915322 6.811095 2.892434 4.277665 3.810830 13 C 4.690860 6.139959 2.742683 2.421588 2.516692 14 C 3.350322 4.911972 2.962602 1.379527 1.912009 15 C 3.672701 3.696244 2.422168 2.480025 2.915554 16 C 3.529970 2.338313 3.595457 2.806019 3.125316 17 C 4.630931 1.341324 3.983333 4.131386 4.341485 18 C 5.560856 2.407732 3.567465 5.047854 5.299852 19 C 5.762686 3.569359 2.346565 4.838780 5.070168 20 C 5.092040 4.064567 1.349583 3.786965 4.026203 21 C 2.868219 4.862824 3.273870 2.399985 3.205477 22 C 1.743885 5.000971 4.696140 2.898165 3.850848 23 C 1.714329 5.957964 7.077765 4.493885 5.399874 24 C 2.543474 6.139378 6.694450 4.927457 5.886309 25 C 3.989177 7.168962 7.759409 6.383224 7.345737 26 C 4.701611 8.070077 9.094860 7.342831 8.292075 27 C 6.077721 9.154904 10.147713 8.678305 9.634417 28 C 6.764310 9.432997 10.042275 9.152671 10.117328 29 C 6.301553 8.686819 8.858987 8.413584 9.368932 30 C 4.985109 7.535615 7.637050 7.028463 7.982476 31 C 8.197990 10.696662 11.307999 10.583763 11.548716 32 H 7.359643 6.751395 5.281419 4.629672 3.694516 33 H 7.416767 7.309837 2.677533 4.962919 4.650989 34 H 2.934888 2.588977 4.471181 2.437619 2.760667 35 H 6.167507 2.684432 4.499446 6.011973 6.316071 36 H 3.746200 5.607760 3.092432 3.329526 4.066198 37 H 2.445138 6.539974 8.106528 5.261964 6.109960 38 H 4.422997 8.097531 9.421696 7.191049 8.108076 39 H 6.776182 9.931238 11.161883 9.469954 10.413529 40 H 7.129287 9.154241 9.010559 9.037062 9.975317 41 H 4.921190 7.096257 6.714277 6.584956 7.511510 42 H 5.274712 6.512163 2.259955 3.356487 3.552074 43 H 4.719428 6.961878 3.799345 2.588705 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251154 0.000000 8 N 2.185120 1.350456 0.000000 9 N 8.186089 6.617653 6.142441 0.000000 10 N 15.687058 14.232507 13.667403 7.617416 0.000000 11 C 1.355012 1.320947 2.088215 7.816854 15.420329 12 C 1.321708 2.198747 1.341366 7.191881 14.597573 13 C 3.609445 2.431815 1.454707 4.896497 12.341243 14 C 4.488250 2.868857 2.438495 3.775515 11.377233 15 C 4.922471 3.706743 3.268936 3.606749 10.989380 16 C 5.563641 4.201013 4.199682 4.019407 11.130775 17 C 6.142137 5.139988 5.125377 4.814809 11.369306 18 C 6.390281 5.798587 5.483522 5.080209 11.231875 19 C 5.600109 5.264713 4.682397 5.041994 11.461974 20 C 4.699393 4.181918 3.470508 4.539577 11.508162 21 C 5.779412 4.328930 3.756698 2.409661 9.955124 22 C 7.087355 5.392617 5.042703 1.300336 8.874980 23 C 9.194304 7.252232 7.177292 2.307996 7.766152 24 C 9.303927 7.563769 7.249456 1.377726 6.863545 25 C 10.631856 8.976225 8.576393 2.459622 5.388561 26 C 11.808832 10.034516 9.739235 3.741017 4.831525 27 C 13.044131 11.336974 10.975027 4.879645 3.508946 28 C 13.218377 11.684894 11.179534 5.072718 2.596034 29 C 12.188308 10.800532 10.192129 4.226258 3.509630 30 C 10.859847 9.426223 8.851276 2.840493 4.833161 31 C 14.580457 13.093824 12.552299 6.477351 1.157914 32 H 2.151288 2.100893 3.128831 8.572268 16.179665 33 H 2.152411 3.226345 2.129129 7.332489 14.510529 34 H 5.895680 4.210855 4.476886 4.112653 11.214930 35 H 7.432506 6.882898 6.562960 5.482125 10.940689 36 H 6.022571 4.875168 4.031636 2.566614 9.718067 37 H 10.053609 8.029472 8.069642 3.351221 7.730178 38 H 11.847405 9.944670 9.784455 4.095333 5.635200 39 H 13.955320 12.176145 11.878735 5.845169 3.487824 40 H 12.509918 11.279413 10.571394 4.860820 3.489046 41 H 10.082497 8.799944 8.125185 2.466831 5.651725 42 H 3.931606 3.305282 2.069689 4.942469 12.126542 43 H 4.146893 2.792817 2.085987 5.114026 12.434266 11 12 13 14 15 11 C 0.000000 12 C 2.092379 0.000000 13 C 3.481271 2.537698 0.000000 14 C 4.061083 3.621677 1.516431 0.000000 15 C 4.643446 4.124101 2.680863 1.558243 0.000000 16 C 5.044058 5.059063 3.892167 2.586812 1.482896 17 C 5.750035 5.746711 4.983461 3.820580 2.455480 18 C 6.301531 5.867008 5.296096 4.364235 2.818213 19 C 5.736786 4.917247 4.478473 3.862032 2.419300 20 C 4.803534 3.856173 3.151704 2.664480 1.473075 21 C 5.478325 4.791878 2.596585 1.470830 1.576196 22 C 6.614620 6.176433 3.879817 2.616659 2.672794 23 C 8.507771 8.405657 6.081311 4.784647 4.870100 24 C 8.801035 8.378526 6.032520 4.829448 4.728102 25 C 10.201203 9.648695 7.309950 6.184376 5.971450 26 C 11.284944 10.869529 8.486917 7.328448 7.192559 27 C 12.578088 12.062078 9.691660 8.580163 8.371536 28 C 12.888240 12.166322 9.869880 8.845984 8.515264 29 C 11.961666 11.098246 8.887041 7.934184 7.522576 30 C 10.595889 9.793590 7.559099 6.563268 6.187737 31 C 14.288082 13.505552 11.231966 10.244191 9.878091 32 H 1.080307 3.136560 4.463520 4.877422 5.409336 33 H 3.151950 1.080352 2.873395 4.068330 4.438789 34 H 5.145173 5.494969 4.171292 2.767293 2.225220 35 H 7.367448 6.915536 6.323490 5.352804 3.797236 36 H 5.947508 4.884280 2.758843 2.182962 2.210339 37 H 9.279944 9.328793 7.024321 5.724139 5.842202 38 H 11.210713 10.982333 8.583487 7.380060 7.363880 39 H 13.430753 13.001908 10.606390 9.474464 9.311978 40 H 12.393101 11.380262 9.274933 8.418465 7.924737 41 H 9.920208 8.982661 6.848727 5.939066 5.479216 42 H 4.144658 2.665346 1.087161 2.176877 2.906584 43 H 3.899541 3.168859 1.093436 2.117679 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416553 1.454327 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443194 2.735160 2.360378 1.331322 0.000000 21 C 2.636177 3.731679 4.056118 3.629430 2.650213 22 C 3.091395 4.136467 4.653179 4.583645 3.877042 23 C 4.717579 5.571856 6.311934 6.615665 6.136530 24 C 4.830168 5.572444 6.004041 6.184106 5.776671 25 C 6.089702 6.658335 6.901702 7.105795 6.845842 26 C 7.166709 7.723712 8.081128 8.394400 8.152926 27 C 8.374670 8.828749 9.053337 9.367228 9.217066 28 C 8.649952 9.005339 9.004080 9.227851 9.162682 29 C 7.792708 8.121586 7.972462 8.082211 8.030834 30 C 6.478967 6.906650 6.853235 6.937638 6.789071 31 C 10.017018 10.301081 10.216714 10.444786 10.447335 32 H 5.567975 6.196303 6.874516 6.464353 5.641594 33 H 5.546618 6.151524 6.027442 4.908720 3.894620 34 H 1.082955 2.109842 3.401339 3.836615 3.432877 35 H 3.303006 2.192455 1.088434 2.161880 3.331233 36 H 3.478394 4.387162 4.373144 3.697738 2.727698 37 H 5.536943 6.333510 7.163360 7.574208 7.140099 38 H 7.219927 7.851360 8.392099 8.769103 8.464291 39 H 9.239681 9.695207 9.992012 10.363603 10.213804 40 H 8.287789 8.528536 8.198219 8.225613 8.250161 41 H 5.925239 6.327434 6.122917 6.071754 5.924584 42 H 4.312722 5.251562 5.268042 4.250281 2.950223 43 H 4.672533 5.867709 6.283110 5.519457 4.194244 21 22 23 24 25 21 C 0.000000 22 C 1.477685 0.000000 23 C 3.889383 2.423977 0.000000 24 C 3.613420 2.216770 1.368107 0.000000 25 C 4.865231 3.587506 2.539639 1.475118 0.000000 26 C 6.098291 4.721914 3.022176 2.507094 1.401212 27 C 7.283501 5.974104 4.405436 3.778355 2.421991 28 C 7.450350 6.306109 5.207372 4.267530 2.792528 29 C 6.489228 5.518326 4.953737 3.764736 2.421973 30 C 5.127605 4.132160 3.772615 2.485599 1.400608 31 C 8.831383 7.726926 6.621285 5.705637 4.230647 32 H 6.305192 7.330631 9.053276 9.468565 10.898862 33 H 5.003996 6.455424 8.789825 8.599760 9.773836 34 H 2.962819 3.063391 4.266312 4.680943 6.028142 35 H 4.866780 5.269578 6.682023 6.286937 6.999416 36 H 1.085497 2.131486 4.486523 3.911615 4.944735 37 H 4.931654 3.482970 1.080109 2.212365 2.944659 38 H 6.293285 4.840416 2.722247 2.734413 2.162251 39 H 8.228296 6.868830 5.067711 4.654365 3.406350 40 H 6.951814 6.156563 5.896911 4.634907 3.406479 41 H 4.471525 3.734032 4.039308 2.676204 2.146872 42 H 2.751470 4.143661 6.478294 6.199572 7.344294 43 H 3.083859 4.111733 6.089239 6.130064 7.404817 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415768 2.790689 2.407989 1.386858 0.000000 31 C 3.721841 2.455637 1.438120 2.455804 3.723067 32 H 11.920920 13.241770 13.624813 12.751713 11.375615 33 H 11.052120 12.175035 12.160372 11.019443 9.770387 34 H 6.958867 8.237906 8.685566 7.971820 6.641667 35 H 8.127169 8.983245 8.853412 7.840268 6.847617 36 H 6.263497 7.328225 7.311898 6.227003 4.936491 37 H 2.911947 4.245812 5.282101 5.310782 4.312757 38 H 1.084579 2.133422 3.385942 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084234 2.150435 41 H 3.394042 3.874062 3.394027 2.147848 1.083439 42 H 8.602978 9.718161 9.743312 8.659698 7.392146 43 H 8.494704 9.710358 9.963994 9.061285 7.747674 31 32 33 34 35 31 C 0.000000 32 H 15.038361 0.000000 33 H 13.451083 4.167938 0.000000 34 H 10.082556 5.538363 6.120265 0.000000 35 H 9.980206 7.909684 7.018571 4.186003 0.000000 36 H 8.631225 6.871829 4.861304 3.973713 5.112391 37 H 6.624380 9.746586 9.767515 4.957690 7.475104 38 H 4.586966 11.773175 11.262361 6.851524 8.501998 39 H 2.673589 14.054994 13.153342 9.022150 9.905023 40 H 2.673906 13.227819 11.204251 8.587411 8.000621 41 H 4.600791 10.747713 8.889257 6.239644 6.155902 42 H 11.051676 5.193973 2.567907 4.797568 6.237064 43 H 11.325480 4.806542 3.519919 4.758657 7.294329 36 37 38 39 40 36 H 0.000000 37 H 5.559795 0.000000 38 H 6.612442 2.250588 0.000000 39 H 8.327147 4.698281 2.460653 0.000000 40 H 6.550006 6.332785 4.958747 4.300928 0.000000 41 H 4.134474 4.786093 4.295676 4.958127 2.483391 42 H 2.487285 7.485561 8.830421 10.684687 8.928271 43 H 3.236256 6.968620 8.521532 10.577165 9.503192 41 42 43 41 H 0.000000 42 H 6.577682 0.000000 43 H 7.124605 1.780748 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637335 0.0618227 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325664139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000292 -0.000195 0.000133 Rot= 1.000000 0.000004 -0.000001 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1236 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 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 -0.000000989 -0.000001675 -0.000001903 2 9 0.000000435 0.000001548 0.000000654 3 9 -0.000000078 0.000001330 0.000000532 4 8 0.000001292 0.000000427 -0.000001828 5 1 -0.000000116 0.000002272 0.000001626 6 7 0.000001598 0.000005710 -0.000003427 7 7 -0.000000143 0.000000230 0.000000562 8 7 -0.000001080 0.000000941 -0.000001831 9 7 -0.000000192 0.000000655 0.000000937 10 7 -0.000000059 -0.000002617 0.000002176 11 6 0.000000516 0.000005564 0.000003409 12 6 -0.000001628 -0.000000016 -0.000003044 13 6 -0.000000004 0.000001447 -0.000000996 14 6 -0.000001680 -0.000003614 0.000000053 15 6 0.000002319 0.000004945 0.000001369 16 6 -0.000000882 0.000001223 -0.000000006 17 6 -0.000000988 -0.000001355 0.000000514 18 6 -0.000000208 0.000004121 0.000000866 19 6 -0.000000009 0.000001570 0.000001128 20 6 -0.000002242 -0.000001005 0.000001280 21 6 0.000000314 0.000000304 -0.000002951 22 6 -0.000000368 -0.000000768 0.000001186 23 6 0.000000983 -0.000001484 -0.000001885 24 6 0.000000779 -0.000000451 -0.000000314 25 6 0.000000164 -0.000001500 -0.000000512 26 6 0.000000413 -0.000003213 -0.000000897 27 6 -0.000000474 -0.000002997 0.000001328 28 6 0.000000180 -0.000001974 0.000000544 29 6 0.000000667 -0.000001098 0.000000565 30 6 0.000000303 -0.000001631 0.000000538 31 6 0.000001252 -0.000005678 -0.000000672 32 1 -0.000000373 0.000002974 -0.000000124 33 1 -0.000000229 0.000001611 0.000000697 34 1 -0.000000063 0.000001312 -0.000000566 35 1 -0.000000469 -0.000000143 0.000001102 36 1 -0.000000264 -0.000000357 0.000000745 37 1 0.000000706 -0.000000550 -0.000001250 38 1 0.000000714 -0.000001320 -0.000000498 39 1 0.000000603 -0.000002723 -0.000000508 40 1 0.000000210 -0.000002851 0.000001241 41 1 0.000000141 -0.000001713 0.000000892 42 1 -0.000000683 0.000001053 0.000000096 43 1 -0.000000366 0.000001497 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005710 RMS 0.000001683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004126 RMS 0.000000774 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -7.00D-11 DEPred=-1.40D-10 R= 4.99D-01 Trust test= 4.99D-01 RLast= 6.15D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00210 0.00306 0.00826 0.01058 Eigenvalues --- 0.01326 0.01522 0.01579 0.01662 0.01795 Eigenvalues --- 0.01813 0.01882 0.01911 0.02018 0.02092 Eigenvalues --- 0.02101 0.02144 0.02151 0.02182 0.02190 Eigenvalues --- 0.02205 0.02216 0.02245 0.02307 0.02402 Eigenvalues --- 0.02490 0.02520 0.02540 0.02556 0.02593 Eigenvalues --- 0.02923 0.03444 0.04264 0.04782 0.05756 Eigenvalues --- 0.05835 0.05940 0.06574 0.06678 0.07228 Eigenvalues --- 0.08280 0.09076 0.09306 0.09998 0.12429 Eigenvalues --- 0.12913 0.14948 0.15748 0.15825 0.15978 Eigenvalues --- 0.15985 0.16000 0.16005 0.16015 0.16106 Eigenvalues --- 0.16281 0.16736 0.17963 0.20432 0.20989 Eigenvalues --- 0.22006 0.22370 0.22782 0.22951 0.23724 Eigenvalues --- 0.23872 0.24172 0.24347 0.24525 0.24985 Eigenvalues --- 0.25073 0.25607 0.26090 0.26245 0.28015 Eigenvalues --- 0.29742 0.30366 0.30838 0.31416 0.32774 Eigenvalues --- 0.33368 0.34203 0.34477 0.34866 0.34949 Eigenvalues --- 0.35096 0.35212 0.35291 0.35328 0.35412 Eigenvalues --- 0.35442 0.35537 0.35599 0.35838 0.35922 Eigenvalues --- 0.35981 0.36196 0.39364 0.41039 0.41960 Eigenvalues --- 0.42498 0.43396 0.45768 0.45864 0.46397 Eigenvalues --- 0.46889 0.47845 0.48232 0.48533 0.49658 Eigenvalues --- 0.50540 0.51452 0.52051 0.52854 0.53839 Eigenvalues --- 0.55650 0.55695 0.57512 0.58515 0.62216 Eigenvalues --- 0.64374 0.76950 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.57308075D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87354 0.12646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53474 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60693 -0.00000 -0.00000 -0.00000 -0.00000 2.60693 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R8 2.49767 -0.00000 -0.00000 -0.00000 -0.00000 2.49767 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94465 0.00000 0.00000 0.00000 0.00001 2.94466 R22 2.77947 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78371 -0.00000 -0.00000 -0.00001 -0.00001 2.78370 R25 2.97858 -0.00000 -0.00000 0.00000 0.00000 2.97858 R26 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51583 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79242 0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64676 0.00000 -0.00000 0.00000 -0.00000 2.64676 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R41 2.64576 0.00000 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55334 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79463 -0.00000 -0.00000 -0.00001 -0.00001 1.79463 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99908 0.00000 0.00000 0.00001 0.00001 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A13 2.21662 -0.00000 0.00000 0.00000 0.00000 2.21662 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00001 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96203 -0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97915 0.00000 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2.18266 A40 2.16056 -0.00000 -0.00000 -0.00001 -0.00001 2.16055 A41 2.06203 -0.00000 -0.00000 -0.00000 -0.00000 2.06203 A42 2.13204 -0.00000 -0.00000 -0.00000 -0.00001 2.13203 A43 2.07959 0.00000 0.00000 0.00001 0.00001 2.07960 A44 2.18356 -0.00000 -0.00000 0.00000 0.00000 2.18356 A45 2.03292 0.00000 0.00000 0.00000 0.00000 2.03292 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13118 A47 1.93625 -0.00000 0.00000 -0.00000 -0.00000 1.93625 A48 1.94793 0.00000 -0.00000 -0.00000 -0.00000 1.94792 A49 1.99298 0.00000 0.00000 0.00000 0.00000 1.99298 A50 2.19257 -0.00000 -0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09757 A52 1.93220 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 -0.00000 0.00000 2.10110 A54 2.24987 -0.00000 -0.00000 -0.00000 -0.00000 2.24986 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A58 2.11666 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3.14146 A77 3.14161 -0.00000 -0.00000 -0.00001 -0.00001 3.14161 D1 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00927 D2 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D3 -0.01048 0.00000 -0.00000 0.00000 0.00000 -0.01048 D4 3.12684 0.00000 -0.00000 0.00000 0.00000 3.12684 D5 -0.89314 0.00000 0.00000 0.00002 0.00002 -0.89312 D6 1.65299 0.00000 0.00000 0.00002 0.00002 1.65301 D7 2.87282 0.00000 0.00000 0.00002 0.00002 2.87284 D8 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D9 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D10 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00593 D11 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D12 -0.00106 -0.00000 -0.00000 -0.00000 -0.00001 -0.00106 D13 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D14 0.00510 0.00000 0.00000 0.00000 0.00001 0.00511 D15 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D16 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D17 3.13252 0.00000 0.00000 0.00001 0.00001 3.13252 D18 -3.13745 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0.00000 0.00000 0.00000 -0.86948 D37 2.90954 -0.00000 -0.00000 0.00000 0.00000 2.90954 D38 1.60589 0.00000 0.00000 0.00000 0.00001 1.60589 D39 -0.04159 -0.00000 -0.00000 -0.00000 -0.00001 -0.04160 D40 -2.56117 -0.00000 0.00000 -0.00001 -0.00001 -2.56118 D41 2.45295 0.00000 -0.00000 -0.00000 -0.00000 2.45295 D42 -0.06663 0.00000 0.00000 -0.00001 -0.00000 -0.06663 D43 0.07399 -0.00000 0.00000 -0.00000 -0.00000 0.07399 D44 2.66667 -0.00000 -0.00000 -0.00000 -0.00001 2.66667 D45 -2.39356 -0.00000 0.00000 -0.00000 -0.00000 -2.39356 D46 0.19912 -0.00000 -0.00000 -0.00001 -0.00001 0.19911 D47 -2.87812 -0.00000 0.00000 0.00000 0.00001 -2.87811 D48 0.27820 -0.00000 0.00000 -0.00000 0.00000 0.27820 D49 -0.28933 0.00000 0.00000 0.00001 0.00001 -0.28932 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86699 D51 2.28817 0.00000 0.00000 0.00001 0.00001 2.28818 D52 -0.83871 0.00000 0.00000 0.00000 0.00000 -0.83870 D53 0.07753 -0.00000 -0.00000 -0.00001 -0.00001 0.07752 D54 3.07449 -0.00000 -0.00000 -0.00000 -0.00001 3.07448 D55 -2.46939 0.00000 -0.00000 -0.00001 -0.00001 -2.46941 D56 0.52757 0.00000 -0.00000 -0.00001 -0.00001 0.52756 D57 1.24708 0.00000 -0.00000 -0.00001 -0.00001 1.24706 D58 -2.03915 0.00000 -0.00000 -0.00000 -0.00001 -2.03916 D59 -0.20140 0.00000 -0.00000 -0.00000 -0.00000 -0.20140 D60 -2.55544 0.00000 -0.00000 0.00000 -0.00000 -2.55544 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03068 0.00000 0.00000 -0.00000 -0.00000 -0.03068 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00001 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00001 2.91858 D67 -2.82938 -0.00000 -0.00000 -0.00001 -0.00001 -2.82938 D68 0.51824 -0.00000 -0.00000 -0.00001 -0.00001 0.51823 D69 0.50990 -0.00000 -0.00000 -0.00001 -0.00001 0.50989 D70 -2.42567 -0.00000 -0.00000 -0.00001 -0.00001 -2.42568 D71 -0.27439 0.00000 0.00000 0.00001 0.00001 -0.27438 D72 2.64562 -0.00000 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0.00000 -0.00000 0.00000 0.01699 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.12550 0.00000 0.00000 0.00000 0.00001 -3.12549 D93 3.13507 0.00000 -0.00000 0.00000 0.00000 3.13507 D94 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D95 -0.00565 -0.00000 -0.00000 -0.00000 -0.00000 -0.00565 D96 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D97 -0.00368 -0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12908 -0.00000 -0.00000 -0.00000 -0.00001 3.12908 D100 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00815 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14048 D103 3.13591 -0.00000 -0.00000 -0.00000 -0.00000 3.13591 D104 -0.00323 0.00000 -0.00000 0.00000 0.00000 -0.00323 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.746177D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612319 5.315419 7.281369 2 9 0 -1.115639 7.945978 3.831256 3 9 0 3.888963 9.618367 3.864544 4 8 0 3.105002 5.629132 4.901120 5 1 0 3.257071 5.388172 3.965619 6 7 0 5.277118 7.434456 0.956609 7 7 0 4.369506 6.034391 2.467827 8 7 0 4.958087 7.079161 3.088920 9 7 0 2.047170 7.544767 8.477733 10 7 0 -0.367661 9.397571 15.460621 11 6 0 4.583871 6.293944 1.190494 12 6 0 5.490573 7.902901 2.173946 13 6 0 4.934232 7.174393 4.540310 14 6 0 3.530623 6.931652 5.060431 15 6 0 2.415906 8.011427 4.920347 16 6 0 1.057796 7.521465 4.582038 17 6 0 0.114280 8.377906 4.147308 18 6 0 0.348504 9.808891 4.259053 19 6 0 1.637615 10.186907 4.202996 20 6 0 2.661851 9.350726 4.358447 21 6 0 3.062511 7.583968 6.292783 22 6 0 2.279319 6.924860 7.358494 23 6 0 0.980362 5.534115 8.859889 24 6 0 1.311112 6.769215 9.346561 25 6 0 0.950113 7.317847 10.667416 26 6 0 0.332792 6.522099 11.641632 27 6 0 -0.009774 7.052349 12.875169 28 6 0 0.268374 8.396431 13.151385 29 6 0 0.889741 9.200488 12.189905 30 6 0 1.226627 8.659780 10.958029 31 6 0 -0.083945 8.951105 14.430601 32 1 0 4.227329 5.638153 0.409547 33 1 0 6.007619 8.813785 2.438735 34 1 0 0.825917 6.470271 4.700417 35 1 0 -0.476920 10.446249 4.570721 36 1 0 3.689862 8.376052 6.689440 37 1 0 0.404976 4.750989 9.331353 38 1 0 0.123176 5.476668 11.443023 39 1 0 -0.486691 6.433300 13.626537 40 1 0 1.103404 10.240185 12.411132 41 1 0 1.707594 9.272742 10.205176 42 1 0 5.317415 8.152020 4.821973 43 1 0 5.576901 6.395703 4.960093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124927 0.000000 3 F 5.947535 5.276745 0.000000 4 O 2.827031 4.932159 4.195603 0.000000 5 H 3.701987 5.067644 4.278323 0.977932 0.000000 6 N 7.610760 7.027986 3.892624 4.851438 4.161971 7 N 5.593674 5.966566 3.876419 2.772025 1.974459 8 N 5.646379 6.180015 2.862199 2.969947 2.553723 9 N 2.567173 5.635076 5.382706 4.192949 5.145283 10 N 9.353312 11.743454 12.354619 11.737273 12.702324 11 C 6.847364 6.495171 4.322641 4.049417 3.206577 12 C 6.915323 6.811062 2.892421 4.277669 3.810837 13 C 4.690874 6.139954 2.742672 2.421590 2.516689 14 C 3.350324 4.911973 2.962598 1.379526 1.912008 15 C 3.672688 3.696243 2.422163 2.480031 2.915567 16 C 3.529947 2.338313 3.595456 2.806027 3.125335 17 C 4.630906 1.341324 3.983332 4.131393 4.341504 18 C 5.560838 2.407731 3.567463 5.047862 5.299870 19 C 5.762675 3.569364 2.346563 4.838793 5.070192 20 C 5.092023 4.064563 1.349584 3.786970 4.026218 21 C 2.868219 4.862829 3.273857 2.399982 3.205474 22 C 1.743886 5.000983 4.696128 2.898163 3.850845 23 C 1.714328 5.957973 7.077750 4.493881 5.399869 24 C 2.543475 6.139420 6.694438 4.927451 5.886305 25 C 3.989179 7.169028 7.759401 6.383218 7.345733 26 C 4.701612 8.070152 9.094851 7.342821 8.292067 27 C 6.077722 9.154992 10.147707 8.678296 9.634410 28 C 6.764311 9.433090 10.042270 9.152664 10.117323 29 C 6.301556 8.686907 8.858983 8.413581 9.368932 30 C 4.985111 7.535689 7.637044 7.028461 7.982476 31 C 8.197990 10.696766 11.307997 10.583756 11.548712 32 H 7.359645 6.751404 5.281439 4.629679 3.694528 33 H 7.416761 7.309788 2.677496 4.962917 4.650990 34 H 2.934863 2.588975 4.471180 2.437626 2.760684 35 H 6.167492 2.684423 4.499446 6.011983 6.316089 36 H 3.746204 5.607764 3.092414 3.329522 4.066194 37 H 2.445136 6.539976 8.106512 5.261961 6.109956 38 H 4.422997 8.097601 9.421685 7.191037 8.108064 39 H 6.776183 9.931329 11.161877 9.469944 10.413519 40 H 7.129290 9.154333 9.010558 9.037061 9.975320 41 H 4.921192 7.096323 6.714271 6.584956 7.511514 42 H 5.274721 6.512154 2.259937 3.356486 3.552072 43 H 4.719455 6.961876 3.799332 2.588706 2.717666 6 7 8 9 10 6 N 0.000000 7 N 2.251160 0.000000 8 N 2.185123 1.350455 0.000000 9 N 8.186087 6.617661 6.142437 0.000000 10 N 15.687055 14.232513 13.667392 7.617416 0.000000 11 C 1.355014 1.320946 2.088210 7.816857 15.420333 12 C 1.321708 2.198747 1.341367 7.191871 14.597557 13 C 3.609448 2.431811 1.454707 4.896488 12.341223 14 C 4.488252 2.868866 2.438497 3.775513 11.377229 15 C 4.922463 3.706761 3.268934 3.606762 10.989404 16 C 5.563630 4.201035 4.199679 4.019433 11.130825 17 C 6.142113 5.140006 5.125368 4.814848 11.369390 18 C 6.390251 5.798603 5.483511 5.080254 11.231972 19 C 5.600089 5.264734 4.682391 5.042025 11.462038 20 C 4.699384 4.181938 3.470505 4.539586 11.508189 21 C 5.779410 4.328938 3.756697 2.409660 9.955124 22 C 7.087356 5.392628 5.042705 1.300336 8.874980 23 C 9.194304 7.252242 7.177294 2.307996 7.766152 24 C 9.303926 7.563777 7.249454 1.377725 6.863545 25 C 10.631855 8.976233 8.576388 2.459622 5.388561 26 C 11.808830 10.034521 9.739228 3.741016 4.831527 27 C 13.044129 11.336979 10.975019 4.879646 3.508947 28 C 13.218375 11.684901 11.179526 5.072718 2.596034 29 C 12.188309 10.800543 10.192124 4.226260 3.509628 30 C 10.859848 9.426234 8.851273 2.840495 4.833159 31 C 14.580455 13.093831 12.552291 6.477351 1.157915 32 H 2.151288 2.100889 3.128826 8.572274 16.179678 33 H 2.152411 3.226343 2.129126 7.332466 14.510497 34 H 5.895671 4.210875 4.476886 4.112677 11.214976 35 H 7.432473 6.882913 6.562950 5.482187 10.940822 36 H 6.022569 4.875173 4.031634 2.566605 9.718056 37 H 10.053611 8.029484 8.069646 3.351219 7.730176 38 H 11.847401 9.944672 9.784446 4.095331 5.635201 39 H 13.955317 12.176148 11.878726 5.845169 3.487826 40 H 12.509920 11.279425 10.571390 4.860823 3.489042 41 H 10.082499 8.799958 8.125184 2.466834 5.651722 42 H 3.931610 3.305282 2.069690 4.942452 12.126513 43 H 4.146898 2.792802 2.085986 5.114014 12.434232 11 12 13 14 15 11 C 0.000000 12 C 2.092374 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061085 3.621674 1.516432 0.000000 15 C 4.643449 4.124085 2.680861 1.558246 0.000000 16 C 5.044063 5.059042 3.892165 2.586814 1.482896 17 C 5.750034 5.746679 4.983455 3.820581 2.455480 18 C 6.301527 5.866971 5.296091 4.364240 2.818215 19 C 5.736789 4.917216 4.478471 3.862041 2.419307 20 C 4.803540 3.856152 3.151700 2.664482 1.473072 21 C 5.478325 4.791870 2.596584 1.470828 1.576197 22 C 6.614622 6.176427 3.879818 2.616658 2.672797 23 C 8.507774 8.405652 6.081312 4.784644 4.870097 24 C 8.801038 8.378517 6.032513 4.829444 4.728111 25 C 10.201207 9.648684 7.309939 6.184373 5.971466 26 C 11.284945 10.869517 8.486902 7.328442 7.192574 27 C 12.578091 12.062066 9.691644 8.580158 8.371556 28 C 12.888245 12.166310 9.869863 8.845981 8.515286 29 C 11.961673 11.098235 8.887028 7.934184 7.522600 30 C 10.595895 9.793580 7.559089 6.563268 6.187758 31 C 14.288087 13.505539 11.231948 10.244188 9.878116 32 H 1.080307 3.136554 4.463513 4.877423 5.409344 33 H 3.151945 1.080351 2.873393 4.068319 4.438758 34 H 5.145179 5.494953 4.171291 2.767294 2.225219 35 H 7.367440 6.915499 6.323490 5.352813 3.797241 36 H 5.947506 4.884273 2.758840 2.182961 2.210340 37 H 9.279949 9.328790 7.024325 5.724137 5.842198 38 H 11.210712 10.982319 8.583471 7.380051 7.363892 39 H 13.430755 13.001894 10.606372 9.474457 9.311997 40 H 12.393110 11.380252 9.274921 8.418467 7.924763 41 H 9.920216 8.982653 6.848720 5.939069 5.479237 42 H 4.144656 2.665350 1.087160 2.176875 2.906578 43 H 3.899531 3.168866 1.093435 2.117679 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416554 1.454327 0.000000 19 C 2.753987 2.365615 1.344561 0.000000 20 C 2.443191 2.735156 2.360374 1.331324 0.000000 21 C 2.636178 3.731684 4.056128 3.629440 2.650211 22 C 3.091401 4.136478 4.653194 4.583657 3.877040 23 C 4.717580 5.571863 6.311944 6.615672 6.136522 24 C 4.830190 5.572480 6.004081 6.184132 5.776676 25 C 6.089736 6.658390 6.901764 7.105836 6.845856 26 C 7.166744 7.723772 8.081195 8.394444 8.152940 27 C 8.374712 8.828819 9.053416 9.367280 9.217086 28 C 8.649997 9.005414 9.004167 9.227908 9.162705 29 C 7.792753 8.121659 7.972547 8.082268 8.030858 30 C 6.479006 6.906713 6.853308 6.937687 6.789091 31 C 10.017068 10.301164 10.216810 10.444850 10.447363 32 H 5.567987 6.196311 6.874521 6.464367 5.641607 33 H 5.546583 6.151476 6.027385 4.908667 3.894581 34 H 1.082955 2.109841 3.401340 3.836622 3.432874 35 H 3.303006 2.192451 1.088433 2.161883 3.331233 36 H 3.478395 4.387166 4.373155 3.697746 2.727696 37 H 5.536940 6.333510 7.163365 7.574210 7.140089 38 H 7.219960 7.851414 8.392160 8.769143 8.464302 39 H 9.239724 9.695279 9.992093 10.363656 10.213823 40 H 8.287836 8.528613 8.198309 8.225675 8.250190 41 H 5.925276 6.327491 6.122986 6.071801 5.924604 42 H 4.312716 5.251553 5.268033 4.250274 2.950216 43 H 4.672534 5.867707 6.283108 5.519457 4.194241 21 22 23 24 25 21 C 0.000000 22 C 1.477685 0.000000 23 C 3.889380 2.423974 0.000000 24 C 3.613418 2.216769 1.368107 0.000000 25 C 4.865230 3.587505 2.539640 1.475118 0.000000 26 C 6.098288 4.721912 3.022177 2.507095 1.401212 27 C 7.283500 5.974103 4.405438 3.778356 2.421992 28 C 7.450350 6.306108 5.207371 4.267530 2.792528 29 C 6.489231 5.518328 4.953737 3.764737 2.421974 30 C 5.127608 4.132162 3.772615 2.485599 1.400608 31 C 8.831384 7.726926 6.621285 5.705637 4.230647 32 H 6.305193 7.330636 9.053280 9.468572 10.898871 33 H 5.003977 6.455407 8.789810 8.599739 9.773812 34 H 2.962820 3.063397 4.266315 4.680965 6.028174 35 H 4.866798 5.269603 6.682043 6.286994 6.999501 36 H 1.085497 2.131483 4.486518 3.911607 4.944726 37 H 4.931651 3.482966 1.080109 2.212363 2.944656 38 H 6.293281 4.840412 2.722251 2.734414 2.162251 39 H 8.228294 6.868829 5.067713 4.654366 3.406350 40 H 6.951819 6.156566 5.896911 4.634907 3.406480 41 H 4.471530 3.734035 4.039307 2.676204 2.146872 42 H 2.751464 4.143656 6.478288 6.199558 7.344275 43 H 3.083860 4.111737 6.089246 6.130055 7.404800 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415768 2.790690 2.407989 1.386858 0.000000 31 C 3.721840 2.455635 1.438119 2.455805 3.723067 32 H 11.920927 13.241780 13.624824 12.751727 11.375628 33 H 11.052095 12.175009 12.160344 11.019416 9.770362 34 H 6.958902 8.237947 8.685608 7.971862 6.641703 35 H 8.127261 8.983354 8.853531 7.840386 6.847718 36 H 6.263486 7.328215 7.311889 6.226996 4.936484 37 H 2.911946 4.245811 5.282097 5.310778 4.312753 38 H 1.084578 2.133422 3.385941 3.874570 3.403678 39 H 2.149253 1.084078 2.156334 3.408197 3.874740 40 H 3.874292 3.408342 2.155151 1.084234 2.150435 41 H 3.394042 3.874063 3.394027 2.147848 1.083438 42 H 8.602956 9.718137 9.743287 8.659677 7.392128 43 H 8.494682 9.710333 9.963967 9.061262 7.747656 31 32 33 34 35 31 C 0.000000 32 H 15.038374 0.000000 33 H 13.451054 4.167934 0.000000 34 H 10.082602 5.538374 6.120237 0.000000 35 H 9.980337 7.909685 7.018514 4.186002 0.000000 36 H 8.631215 6.871828 4.861286 3.973713 5.112412 37 H 6.624376 9.746592 9.767503 4.957690 7.475116 38 H 4.586964 11.773178 11.262336 6.851556 8.502081 39 H 2.673587 14.055001 13.153314 9.022190 9.905133 40 H 2.673907 13.227836 11.204224 8.587454 8.000746 41 H 4.600791 10.747728 8.889233 6.239677 6.155997 42 H 11.051650 5.193969 2.567905 4.797563 6.237061 43 H 11.325449 4.806527 3.519927 4.758660 7.294333 36 37 38 39 40 36 H 0.000000 37 H 5.559790 0.000000 38 H 6.612429 2.250593 0.000000 39 H 8.327136 4.698281 2.460654 0.000000 40 H 6.550001 6.332781 4.958747 4.300928 0.000000 41 H 4.134470 4.786088 4.295675 4.958127 2.483391 42 H 2.487278 7.485558 8.830398 10.684661 8.928250 43 H 3.236254 6.968631 8.521510 10.577136 9.503168 41 42 43 41 H 0.000000 42 H 6.577667 0.000000 43 H 7.124591 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270186 0.0637333 0.0618227 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7315306862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000058 0.000034 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2132 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 -0.000000050 -0.000000683 -0.000001250 2 9 0.000000252 0.000001492 0.000000521 3 9 -0.000000124 0.000001673 0.000000536 4 8 0.000000782 0.000001159 -0.000000830 5 1 -0.000000084 0.000001719 -0.000000429 6 7 0.000000230 0.000003770 -0.000000886 7 7 -0.000000541 0.000001451 -0.000000349 8 7 -0.000000397 0.000001169 -0.000000811 9 7 -0.000000016 -0.000000178 0.000000263 10 7 0.000000321 -0.000003367 0.000001434 11 6 0.000000243 0.000003769 0.000000581 12 6 -0.000000757 0.000001624 -0.000001645 13 6 0.000000209 0.000001374 -0.000000634 14 6 -0.000001138 -0.000002557 -0.000000355 15 6 0.000001117 0.000003446 0.000001860 16 6 -0.000000384 0.000000819 -0.000000108 17 6 -0.000000637 -0.000000385 0.000000419 18 6 -0.000000030 0.000003202 0.000000929 19 6 -0.000000466 0.000000078 0.000001512 20 6 -0.000001381 0.000000748 0.000000389 21 6 -0.000000021 0.000000832 -0.000002380 22 6 -0.000000250 -0.000000573 0.000000511 23 6 0.000000405 -0.000001190 -0.000001134 24 6 0.000000452 -0.000000899 -0.000000281 25 6 0.000000236 -0.000001785 -0.000000298 26 6 0.000000303 -0.000002483 -0.000000269 27 6 0.000000136 -0.000003030 0.000000155 28 6 0.000000341 -0.000002164 0.000000807 29 6 0.000000485 -0.000002110 0.000000470 30 6 0.000000273 -0.000001387 0.000000714 31 6 0.000000693 -0.000004324 -0.000000001 32 1 -0.000000435 0.000002859 -0.000000614 33 1 -0.000000278 0.000001922 0.000000410 34 1 -0.000000184 0.000001100 -0.000000394 35 1 -0.000000456 0.000000367 0.000001241 36 1 -0.000000112 -0.000000148 0.000000698 37 1 0.000000453 -0.000000860 -0.000001114 38 1 0.000000527 -0.000001771 -0.000000713 39 1 0.000000503 -0.000002860 -0.000000353 40 1 0.000000241 -0.000002551 0.000001279 41 1 0.000000165 -0.000001609 0.000000802 42 1 -0.000000471 0.000001058 0.000000049 43 1 -0.000000157 0.000001282 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004324 RMS 0.000001306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001409 RMS 0.000000330 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 27 DE= -1.75D-10 DEPred=-1.75D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.26D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00208 0.00323 0.00923 0.01053 Eigenvalues --- 0.01307 0.01536 0.01591 0.01693 0.01796 Eigenvalues --- 0.01807 0.01879 0.01921 0.02035 0.02093 Eigenvalues --- 0.02101 0.02144 0.02152 0.02184 0.02189 Eigenvalues --- 0.02206 0.02212 0.02252 0.02318 0.02412 Eigenvalues --- 0.02496 0.02548 0.02555 0.02577 0.02640 Eigenvalues --- 0.02952 0.03431 0.04421 0.04837 0.05796 Eigenvalues --- 0.05811 0.05943 0.06552 0.06739 0.07205 Eigenvalues --- 0.08444 0.08903 0.09214 0.10290 0.12495 Eigenvalues --- 0.12845 0.14680 0.15781 0.15899 0.15981 Eigenvalues --- 0.15985 0.15999 0.16002 0.16009 0.16092 Eigenvalues --- 0.16342 0.16818 0.17948 0.20462 0.21159 Eigenvalues --- 0.21990 0.22375 0.22696 0.22851 0.23741 Eigenvalues --- 0.23812 0.24224 0.24349 0.24608 0.24985 Eigenvalues --- 0.25100 0.25516 0.26036 0.26327 0.28086 Eigenvalues --- 0.29741 0.29992 0.30421 0.31406 0.32847 Eigenvalues --- 0.33204 0.33591 0.34251 0.34519 0.34930 Eigenvalues --- 0.34987 0.35111 0.35232 0.35297 0.35385 Eigenvalues --- 0.35417 0.35445 0.35541 0.35671 0.35914 Eigenvalues --- 0.35970 0.36039 0.36985 0.39868 0.41938 Eigenvalues --- 0.42490 0.43642 0.45761 0.45821 0.46427 Eigenvalues --- 0.47394 0.47710 0.48326 0.48655 0.49398 Eigenvalues --- 0.50540 0.51341 0.52043 0.52402 0.53600 Eigenvalues --- 0.55232 0.55730 0.57089 0.58514 0.61392 Eigenvalues --- 0.64384 0.68309 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.16560359D-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= 9.42173731D-04 Quartic linear search produced a step of 1.74311. Iteration 1 RMS(Cart)= 0.00034103 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00001 0.00001 2.55035 R5 1.84802 -0.00000 -0.00001 0.00001 0.00000 1.84802 R6 2.60693 -0.00000 -0.00000 -0.00001 -0.00001 2.60691 R7 2.56060 0.00000 0.00000 -0.00000 0.00000 2.56060 R8 2.49767 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00001 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74899 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05443 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94466 0.00000 0.00001 0.00003 0.00004 2.94470 R22 2.77946 -0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00001 0.00001 -0.00000 2.78370 R25 2.97858 -0.00000 0.00000 -0.00003 -0.00003 2.97856 R26 2.54427 -0.00000 -0.00000 0.00000 0.00000 2.54427 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00001 -0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00001 -0.00001 -0.00000 2.51584 R32 2.79242 0.00000 -0.00000 0.00001 0.00001 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64676 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 0.00000 0.00000 2.04956 R41 2.64576 0.00000 -0.00000 0.00000 0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00001 0.00000 1.55333 A2 1.87040 -0.00000 0.00000 0.00000 0.00001 1.87040 A3 1.79463 -0.00000 -0.00001 0.00001 0.00000 1.79463 A4 1.79465 -0.00000 -0.00001 0.00001 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 -0.00001 -0.00001 -0.00001 2.09711 A7 2.27427 -0.00000 0.00001 0.00001 0.00001 2.27429 A8 1.94961 -0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00001 -0.00001 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 0.00001 0.00000 2.15919 A11 2.12491 -0.00000 -0.00001 0.00001 -0.00000 2.12491 A12 1.92462 0.00000 0.00001 -0.00001 -0.00000 1.92462 A13 2.21662 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00001 0.00001 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00001 0.00001 1.88766 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00001 1.90368 A18 1.96202 -0.00000 -0.00000 0.00001 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00001 -0.00001 1.87375 A20 1.91110 0.00000 -0.00000 -0.00000 -0.00000 1.91110 A21 1.97915 -0.00000 0.00001 0.00000 0.00001 1.97916 A22 2.00774 0.00000 0.00001 -0.00001 -0.00000 2.00774 A23 2.00128 0.00000 -0.00000 0.00001 0.00001 2.00129 A24 2.11810 -0.00000 -0.00001 0.00001 -0.00000 2.11810 A25 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A26 2.03390 -0.00000 -0.00000 -0.00004 -0.00004 2.03386 A27 2.14703 0.00000 0.00000 -0.00001 -0.00000 2.14703 A28 1.94582 -0.00000 -0.00000 -0.00000 -0.00000 1.94581 A29 2.07688 -0.00000 0.00000 0.00002 0.00003 2.07690 A30 2.10623 0.00000 -0.00000 0.00002 0.00002 2.10625 A31 2.10053 0.00000 0.00000 0.00001 0.00001 2.10054 A32 2.08504 0.00000 0.00000 0.00000 0.00001 2.08505 A33 2.09752 -0.00000 -0.00000 -0.00001 -0.00001 2.09751 A34 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A35 2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01290 -0.00000 0.00001 -0.00001 0.00000 2.01290 A38 2.06694 -0.00000 -0.00001 0.00000 -0.00001 2.06694 A39 2.18266 0.00000 0.00000 0.00000 0.00001 2.18266 A40 2.16055 0.00000 -0.00002 0.00002 -0.00000 2.16055 A41 2.06203 0.00000 -0.00001 0.00001 -0.00000 2.06202 A42 2.13203 -0.00000 -0.00001 0.00000 -0.00001 2.13202 A43 2.07960 0.00000 0.00002 -0.00000 0.00002 2.07962 A44 2.18356 -0.00000 0.00000 -0.00000 0.00000 2.18356 A45 2.03292 0.00000 0.00000 -0.00001 -0.00000 2.03292 A46 2.13118 -0.00000 0.00000 0.00003 0.00003 2.13121 A47 1.93625 -0.00000 -0.00000 0.00001 0.00001 1.93626 A48 1.94792 -0.00000 -0.00001 -0.00002 -0.00003 1.94790 A49 1.99298 0.00000 0.00000 -0.00000 0.00000 1.99298 A50 2.19257 -0.00000 -0.00000 0.00001 0.00000 2.19257 A51 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09756 A52 1.93221 0.00000 0.00000 -0.00001 -0.00000 1.93220 A53 2.10110 -0.00000 0.00000 0.00001 0.00001 2.10112 A54 2.24986 -0.00000 -0.00000 -0.00000 -0.00001 2.24986 A55 1.99657 -0.00000 -0.00000 0.00001 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20822 -0.00000 -0.00000 -0.00001 -0.00001 2.20821 A58 2.11666 0.00000 -0.00000 -0.00000 -0.00000 2.11666 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 0.00000 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3.13855 D3 -0.01048 -0.00000 0.00000 -0.00002 -0.00002 -0.01050 D4 3.12684 -0.00000 0.00000 -0.00006 -0.00006 3.12678 D5 -0.89312 0.00000 0.00003 0.00008 0.00012 -0.89300 D6 1.65301 0.00000 0.00003 0.00009 0.00012 1.65313 D7 2.87284 -0.00000 0.00003 0.00007 0.00010 2.87294 D8 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00703 D9 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D10 0.00593 -0.00000 -0.00000 0.00001 0.00000 0.00594 D11 -3.12955 -0.00000 -0.00001 -0.00000 -0.00001 -3.12956 D12 -0.00106 -0.00000 -0.00001 0.00001 0.00000 -0.00106 D13 3.13399 -0.00000 -0.00001 -0.00002 -0.00003 3.13397 D14 0.00511 0.00000 0.00001 -0.00001 -0.00000 0.00511 D15 -3.13625 0.00000 0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00327 0.00000 0.00001 -0.00001 -0.00000 -0.00327 D17 3.13252 0.00000 0.00001 -0.00000 0.00001 3.13253 D18 -3.13745 0.00000 0.00000 0.00003 0.00003 -3.13742 D19 -0.00166 0.00000 0.00001 0.00004 0.00004 -0.00162 D20 -0.83586 0.00000 -0.00004 -0.00010 -0.00014 -0.83600 D21 -2.98801 0.00000 -0.00004 -0.00011 -0.00015 -2.98816 D22 1.21797 0.00000 -0.00004 -0.00011 -0.00015 1.21782 D23 2.29765 0.00000 -0.00004 -0.00014 -0.00017 2.29748 D24 0.14551 0.00000 -0.00004 -0.00015 -0.00018 0.14532 D25 -1.93170 0.00000 -0.00004 -0.00015 -0.00018 -1.93188 D26 -0.00528 -0.00000 0.00001 -0.00001 0.00000 -0.00528 D27 -3.13526 -0.00000 0.00000 -0.00002 -0.00002 -3.13528 D28 -0.00315 0.00000 -0.00000 -0.00001 -0.00002 -0.00317 D29 -3.13758 0.00000 -0.00000 0.00001 0.00001 -3.13757 D30 1.20272 0.00000 0.00001 -0.00002 -0.00001 1.20271 D31 -1.30145 -0.00000 0.00000 -0.00002 -0.00001 -1.30146 D32 -2.60509 0.00000 0.00001 0.00000 0.00001 -2.60508 D33 -2.97224 0.00000 0.00001 -0.00001 0.00001 -2.97223 D34 0.80678 -0.00000 0.00001 -0.00001 0.00000 0.80679 D35 -0.49686 0.00000 0.00001 0.00001 0.00003 -0.49684 D36 -0.86948 0.00000 0.00001 -0.00001 0.00000 -0.86948 D37 2.90954 -0.00000 0.00000 -0.00001 -0.00000 2.90954 D38 1.60589 0.00000 0.00001 0.00001 0.00002 1.60592 D39 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-0.12658 -0.00000 -0.00006 -0.00024 -0.00030 -0.12689 D76 3.00198 -0.00000 -0.00006 -0.00022 -0.00028 3.00170 D77 1.19185 0.00000 -0.00005 -0.00020 -0.00026 1.19159 D78 -1.96277 0.00000 -0.00005 -0.00019 -0.00024 -1.96301 D79 -2.74188 -0.00000 -0.00006 -0.00019 -0.00024 -2.74212 D80 0.38668 0.00000 -0.00005 -0.00017 -0.00022 0.38646 D81 0.01007 -0.00000 -0.00000 0.00003 0.00003 0.01010 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00001 -3.13931 D83 -3.12678 0.00000 0.00000 0.00006 0.00007 -3.12672 D84 0.00702 -0.00000 0.00000 0.00003 0.00003 0.00706 D85 -3.01735 -0.00000 0.00004 0.00048 0.00052 -3.01683 D86 0.12514 -0.00000 0.00004 0.00048 0.00051 0.12565 D87 0.13236 -0.00000 0.00004 0.00051 0.00055 0.13291 D88 -3.00834 -0.00000 0.00004 0.00051 0.00055 -3.00779 D89 -3.13356 0.00000 0.00000 0.00003 0.00003 -3.13353 D90 0.01699 0.00000 0.00001 0.00006 0.00007 0.01705 D91 0.00714 0.00000 0.00001 0.00003 0.00003 0.00718 D92 -3.12549 -0.00000 0.00001 0.00006 0.00007 -3.12542 D93 3.13507 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3.14091 D111 -3.13953 -0.00000 -0.00000 0.00001 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00066 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001641 0.000006 NO RMS Displacement 0.000341 0.000004 NO Predicted change in Energy=-2.041942D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611705 5.315663 7.281180 2 9 0 -1.115543 7.946017 3.830642 3 9 0 3.889078 9.618408 3.864706 4 8 0 3.104855 5.629169 4.901132 5 1 0 3.257088 5.388154 3.965670 6 7 0 5.277243 7.434406 0.956775 7 7 0 4.369721 6.034256 2.467968 8 7 0 4.958150 7.079107 3.089075 9 7 0 2.047097 7.544785 8.477770 10 7 0 -0.367170 9.397341 15.460921 11 6 0 4.584120 6.293815 1.190643 12 6 0 5.490581 7.902897 2.174112 13 6 0 4.934173 7.174358 4.540460 14 6 0 3.530512 6.931666 5.060467 15 6 0 2.415831 8.011498 4.920289 16 6 0 1.057762 7.521539 4.581812 17 6 0 0.114327 8.377957 4.146859 18 6 0 0.348540 9.808948 4.258539 19 6 0 1.637664 10.186954 4.202696 20 6 0 2.661865 9.350771 4.358372 21 6 0 3.062314 7.584026 6.292762 22 6 0 2.279055 6.924953 7.358449 23 6 0 0.979860 5.534324 8.859749 24 6 0 1.310919 6.769291 9.346548 25 6 0 0.950089 7.317852 10.667477 26 6 0 0.333204 6.521959 11.641849 27 6 0 -0.009241 7.052151 12.875446 28 6 0 0.268617 8.396312 13.151569 29 6 0 0.889574 9.200508 12.189939 30 6 0 1.226329 8.659861 10.958002 31 6 0 -0.083566 8.950920 14.430851 32 1 0 4.227692 5.637968 0.409690 33 1 0 6.007512 8.813842 2.438915 34 1 0 0.825842 6.470357 4.700219 35 1 0 -0.476944 10.446332 4.569995 36 1 0 3.689669 8.376085 6.689464 37 1 0 0.404279 4.751297 9.331142 38 1 0 0.123870 5.476456 11.443321 39 1 0 -0.485822 6.432995 13.626938 40 1 0 1.103020 10.240263 12.411102 41 1 0 1.706981 9.272927 10.205031 42 1 0 5.317369 8.151970 4.822153 43 1 0 5.576776 6.395644 4.960301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124730 0.000000 3 F 5.947465 5.276768 0.000000 4 O 2.827085 4.932088 4.195619 0.000000 5 H 3.702046 5.067623 4.278394 0.977933 0.000000 6 N 7.610738 7.027701 3.892676 4.851403 4.161926 7 N 5.593749 5.966560 3.876601 2.772051 1.974465 8 N 5.646430 6.179903 2.862267 2.969945 2.553694 9 N 2.567174 5.635520 5.382673 4.192944 5.145307 10 N 9.353299 11.744352 12.354624 11.737258 12.702347 11 C 6.847384 6.495038 4.322801 4.049408 3.206558 12 C 6.915316 6.810787 2.892386 4.277636 3.810788 13 C 4.690958 6.139900 2.742672 2.421590 2.516649 14 C 3.350351 4.911945 2.962600 1.379518 1.912007 15 C 3.672594 3.696244 2.422163 2.480043 2.915638 16 C 3.529777 2.338311 3.595477 2.805996 3.125379 17 C 4.630740 1.341323 3.983350 4.131346 4.341509 18 C 5.560715 2.407727 3.567467 5.047846 5.299891 19 C 5.762569 3.569366 2.346560 4.838787 5.070226 20 C 5.091929 4.064560 1.349588 3.786972 4.026269 21 C 2.868223 4.862876 3.273791 2.399981 3.205487 22 C 1.743886 5.001129 4.696075 2.898173 3.850876 23 C 1.714329 5.958095 7.077694 4.493912 5.399921 24 C 2.543473 6.139839 6.694399 4.927455 5.886337 25 C 3.989174 7.169641 7.759376 6.383213 7.345761 26 C 4.701612 8.071045 9.094845 7.342778 8.292065 27 C 6.077719 9.155948 10.147710 8.678258 9.634412 28 C 6.764300 9.433893 10.042265 9.152652 10.117347 29 C 6.301540 8.687468 8.858960 8.413599 9.368979 30 C 4.985097 7.536126 7.637008 7.028487 7.982528 31 C 8.197978 10.697628 11.308000 10.583742 11.548735 32 H 7.359663 6.751308 5.281638 4.629675 3.694520 33 H 7.416731 7.309442 2.677307 4.962870 4.650931 34 H 2.934665 2.588960 4.471210 2.437593 2.760739 35 H 6.167393 2.684404 4.499449 6.011987 6.316120 36 H 3.746230 5.607842 3.092312 3.329518 4.066192 37 H 2.445145 6.540000 8.106449 5.262011 6.110024 38 H 4.423000 8.098627 9.421676 7.190955 8.108028 39 H 6.776186 9.932432 11.161890 9.469888 10.413509 40 H 7.129273 9.154774 9.010533 9.037100 9.975384 41 H 4.921170 7.096490 6.714211 6.585011 7.511586 42 H 5.274788 6.512132 2.259903 3.356483 3.552042 43 H 4.719600 6.961819 3.799324 2.588703 2.717588 6 7 8 9 10 6 N 0.000000 7 N 2.251160 0.000000 8 N 2.185123 1.350457 0.000000 9 N 8.186049 6.617704 6.142404 0.000000 10 N 15.687026 14.232544 13.667327 7.617417 0.000000 11 C 1.355014 1.320946 2.088211 7.816881 15.420375 12 C 1.321706 2.198749 1.341369 7.191796 14.597462 13 C 3.609449 2.431801 1.454705 4.896411 12.341085 14 C 4.488219 2.868913 2.438499 3.775500 11.377211 15 C 4.922414 3.706892 3.268958 3.606863 10.989567 16 C 5.563498 4.201121 4.199647 4.019678 11.131221 17 C 6.141875 5.140038 5.125284 4.815243 11.370092 18 C 6.390009 5.798650 5.483446 5.080693 11.232766 19 C 5.599916 5.264818 4.682359 5.042315 11.462569 20 C 4.699311 4.182065 3.470519 4.539710 11.508424 21 C 5.779365 4.328989 3.756694 2.409661 9.955130 22 C 7.087321 5.392683 5.042705 1.300337 8.874979 23 C 9.194282 7.252307 7.177313 2.307999 7.766135 24 C 9.303892 7.563823 7.249431 1.377725 6.863540 25 C 10.631820 8.976272 8.576348 2.459623 5.388557 26 C 11.808764 10.034511 9.739122 3.740989 4.831527 27 C 13.044070 11.336975 10.974915 4.879628 3.508947 28 C 13.218344 11.684934 11.179470 5.072719 2.596034 29 C 12.188303 10.800615 10.192124 4.226284 3.509626 30 C 10.859843 9.426313 8.851287 2.840528 4.833156 31 C 14.580426 13.093863 12.552230 6.477354 1.157915 32 H 2.151290 2.100887 3.128826 8.572331 16.179778 33 H 2.152411 3.226345 2.129126 7.332337 14.510331 34 H 5.895569 4.210963 4.476866 4.112876 11.215312 35 H 7.432209 6.882957 6.562894 5.482742 10.941878 36 H 6.022531 4.875209 4.031625 2.566542 9.717992 37 H 10.053601 8.029562 8.069687 3.351219 7.730138 38 H 11.847299 9.944614 9.784283 4.095276 5.635208 39 H 13.955242 12.176120 11.878588 5.845142 3.487825 40 H 12.509939 11.279527 10.571430 4.860862 3.489036 41 H 10.082518 8.800075 8.125256 2.466897 5.651722 42 H 3.931623 3.305289 2.069694 4.942356 12.126348 43 H 4.146923 2.792724 2.085979 5.113878 12.433974 11 12 13 14 15 11 C 0.000000 12 C 2.092374 0.000000 13 C 3.481259 2.537708 0.000000 14 C 4.061093 3.621630 1.516434 0.000000 15 C 4.643508 4.123999 2.680881 1.558268 0.000000 16 C 5.044059 5.058887 3.892147 2.586803 1.482895 17 C 5.749948 5.746435 4.983421 3.820570 2.455485 18 C 6.301450 5.866724 5.296091 4.364262 2.818232 19 C 5.736775 4.917015 4.478481 3.862064 2.419316 20 C 4.803597 3.856029 3.151716 2.664499 1.473071 21 C 5.478335 4.791809 2.596584 1.470828 1.576183 22 C 6.614642 6.176377 3.879810 2.616661 2.672810 23 C 8.507803 8.405622 6.081329 4.784656 4.870087 24 C 8.801063 8.378453 6.032457 4.829436 4.728179 25 C 10.201236 9.648606 7.309847 6.184359 5.971576 26 C 11.284948 10.869387 8.486712 7.328386 7.192735 27 C 12.578102 12.061938 9.691454 8.580109 8.371729 28 C 12.888282 12.166221 9.869741 8.845964 8.515432 29 C 11.961733 11.098191 8.886991 7.934203 7.522700 30 C 10.595953 9.793547 7.559079 6.563295 6.187832 31 C 14.288128 13.505448 11.231817 10.244171 9.878274 32 H 1.080307 3.136555 4.463504 4.877442 5.409435 33 H 3.151946 1.080351 2.873405 4.068249 4.438597 34 H 5.145186 5.494832 4.171274 2.767277 2.225221 35 H 7.367345 6.915249 6.323518 5.352863 3.797271 36 H 5.947514 4.884219 2.758833 2.182959 2.210332 37 H 9.279987 9.328780 7.024372 5.724160 5.842164 38 H 11.210679 10.982142 8.583204 7.379951 7.364066 39 H 13.430753 13.001739 10.606133 9.474389 9.312196 40 H 12.393192 11.380243 9.274940 8.418513 7.924844 41 H 9.920294 8.982665 6.848805 5.939134 5.479249 42 H 4.144666 2.665363 1.087159 2.176877 2.906593 43 H 3.899495 3.168926 1.093435 2.117676 3.550234 16 17 18 19 20 16 C 0.000000 17 C 1.346368 0.000000 18 C 2.416556 1.454326 0.000000 19 C 2.753988 2.365617 1.344562 0.000000 20 C 2.443187 2.735152 2.360374 1.331324 0.000000 21 C 2.636187 3.731736 4.056218 3.629495 2.650210 22 C 3.091469 4.136615 4.653360 4.583755 3.877061 23 C 4.717609 5.571959 6.312061 6.615724 6.136515 24 C 4.830391 5.572827 6.004459 6.184367 5.776764 25 C 6.090025 6.658888 6.902312 7.106188 6.846003 26 C 7.167166 7.724475 8.081943 8.394927 8.153152 27 C 8.375153 8.829568 9.054227 9.367811 9.217322 28 C 8.650359 9.006050 9.004882 9.228381 9.162911 29 C 7.792998 8.122114 7.973081 8.082621 8.031005 30 C 6.479196 6.907075 6.853737 6.937965 6.789200 31 C 10.017451 10.301842 10.217576 10.445361 10.447589 32 H 5.568024 6.196268 6.874484 6.464395 5.641703 33 H 5.546357 6.151154 6.027042 4.908354 3.894350 34 H 1.082954 2.109834 3.401336 3.836623 3.432874 35 H 3.303010 2.192446 1.088433 2.161887 3.331240 36 H 3.478416 4.387245 4.373286 3.697835 2.727707 37 H 5.536914 6.333524 7.163396 7.574203 7.140049 38 H 7.220445 7.852207 8.392977 8.769664 8.464529 39 H 9.240232 9.696131 9.993004 10.364253 10.214092 40 H 8.288021 8.528975 8.198753 8.225972 8.250312 41 H 5.925322 6.327635 6.123189 6.071925 5.924634 42 H 4.312709 5.251546 5.268064 4.250307 2.950240 43 H 4.672513 5.867674 6.283118 5.519474 4.194258 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889385 2.423975 0.000000 24 C 3.613418 2.216767 1.368107 0.000000 25 C 4.865231 3.587504 2.539634 1.475117 0.000000 26 C 6.098259 4.721891 3.022196 2.507091 1.401211 27 C 7.283479 5.974088 4.405444 3.778353 2.421990 28 C 7.450355 6.306108 5.207356 4.267525 2.792524 29 C 6.489261 5.518343 4.953708 3.764733 2.421972 30 C 5.127643 4.132181 3.772584 2.485597 1.400608 31 C 8.831390 7.726926 6.621267 5.705631 4.230643 32 H 6.305219 7.330673 9.053323 9.468627 10.898940 33 H 5.003876 6.455317 8.789746 8.599627 9.773677 34 H 2.962812 3.063441 4.266330 4.681136 6.028421 35 H 4.866936 5.269831 6.682222 6.287491 7.000222 36 H 1.085497 2.131469 4.486514 3.911564 4.944668 37 H 4.931658 3.482970 1.080109 2.212359 2.944639 38 H 6.293216 4.840366 2.722299 2.734404 2.162247 39 H 8.228261 6.868808 5.067733 4.654365 3.406350 40 H 6.951871 6.156593 5.896875 4.634906 3.406479 41 H 4.471595 3.734070 4.039262 2.676200 2.146872 42 H 2.751458 4.143636 6.478289 6.199483 7.344161 43 H 3.083865 4.111721 6.089270 6.129953 7.404631 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790085 2.427597 1.398946 0.000000 30 C 2.415771 2.790692 2.407988 1.386857 0.000000 31 C 3.721839 2.455633 1.438119 2.455805 3.723066 32 H 11.920985 13.241850 13.624912 12.751823 11.375715 33 H 11.051901 12.174813 12.160190 11.019314 9.770275 34 H 6.959280 8.238336 8.685915 7.972057 6.641849 35 H 8.128232 8.984416 8.854482 7.841110 6.848302 36 H 6.263366 7.328104 7.311826 6.226992 4.936495 37 H 2.911985 4.245823 5.282064 5.310716 4.312692 38 H 1.084579 2.133428 3.385945 3.874572 3.403678 39 H 2.149255 1.084078 2.156333 3.408198 3.874741 40 H 3.874294 3.408342 2.155151 1.084234 2.150436 41 H 3.394044 3.874065 3.394028 2.147850 1.083439 42 H 8.602737 9.717916 9.743139 8.659623 7.392104 43 H 8.494357 9.710001 9.963739 9.061170 7.747611 31 32 33 34 35 31 C 0.000000 32 H 15.038469 0.000000 33 H 13.450894 4.167935 0.000000 34 H 10.082927 5.538420 6.120059 0.000000 35 H 9.981357 7.909621 7.018170 4.185999 0.000000 36 H 8.631153 6.871850 4.861193 3.973714 5.112606 37 H 6.624338 9.746640 9.767461 4.957654 7.475192 38 H 4.586967 11.773209 11.262093 6.852009 8.503132 39 H 2.673581 14.055068 13.153087 9.022648 9.906319 40 H 2.673907 13.227947 11.204162 8.587592 8.001357 41 H 4.600793 10.747819 8.889201 6.239692 6.156301 42 H 11.051493 5.193980 2.567917 4.797552 6.237126 43 H 11.325203 4.806471 3.520029 4.758634 7.294377 36 37 38 39 40 36 H 0.000000 37 H 5.559796 0.000000 38 H 6.612256 2.250729 0.000000 39 H 8.326996 4.698324 2.460665 0.000000 40 H 6.550042 6.332703 4.958749 4.300927 0.000000 41 H 4.134560 4.786005 4.295672 4.958129 2.483396 42 H 2.487265 7.485587 8.830100 10.684388 8.928261 43 H 3.236252 6.968706 8.521071 10.576724 9.503158 41 42 43 41 H 0.000000 42 H 6.577752 0.000000 43 H 7.124694 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270075 0.0637318 0.0618219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7223149887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000610 0.000405 -0.000279 Rot= 1.000000 -0.000008 0.000001 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1310 250. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 6 cycles NFock= 6 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 0.000000730 -0.000000713 -0.000001186 2 9 -0.000000903 0.000000606 -0.000000187 3 9 -0.000001594 0.000000087 0.000000861 4 8 0.000000635 -0.000001242 -0.000001481 5 1 -0.000001174 0.000001856 0.000000041 6 7 0.000000180 0.000003359 -0.000002445 7 7 -0.000000691 0.000002249 0.000000423 8 7 -0.000001326 0.000001148 -0.000002129 9 7 -0.000000945 0.000000385 -0.000000315 10 7 0.000000320 -0.000003756 0.000001268 11 6 -0.000000337 0.000003368 0.000000562 12 6 0.000000259 0.000001247 0.000001159 13 6 -0.000000087 0.000000631 0.000000506 14 6 -0.000000333 0.000004579 0.000000003 15 6 -0.000000771 -0.000000282 -0.000002163 16 6 -0.000000179 0.000001123 -0.000000182 17 6 0.000000214 0.000002439 0.000001252 18 6 -0.000001290 -0.000000298 0.000000894 19 6 -0.000000340 0.000002960 0.000000142 20 6 0.000002140 0.000000780 0.000002069 21 6 0.000000529 -0.000001345 0.000002541 22 6 -0.000000007 -0.000000123 -0.000000934 23 6 0.000000647 -0.000000997 -0.000000597 24 6 0.000000251 -0.000000958 -0.000000636 25 6 0.000000593 -0.000001334 0.000000141 26 6 -0.000000027 -0.000002471 -0.000000820 27 6 0.000000327 -0.000002479 0.000000610 28 6 0.000000290 -0.000003414 0.000000064 29 6 0.000000193 -0.000001576 0.000001350 30 6 0.000000722 -0.000002299 0.000000280 31 6 0.000000764 -0.000003211 0.000000457 32 1 -0.000000154 0.000003068 -0.000000853 33 1 -0.000000642 0.000002168 0.000000115 34 1 0.000000094 0.000001077 -0.000000662 35 1 0.000000069 0.000000881 0.000002014 36 1 0.000000196 -0.000000076 -0.000000362 37 1 0.000000610 -0.000001318 -0.000001289 38 1 0.000000300 -0.000001878 -0.000000723 39 1 0.000000682 -0.000003145 -0.000000449 40 1 0.000000264 -0.000002550 0.000001030 41 1 0.000000048 -0.000001334 0.000000896 42 1 -0.000000501 0.000001265 -0.000000358 43 1 0.000000243 0.000001524 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004579 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001609 RMS 0.000000462 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 1.65D-09 DEPred=-2.04D-09 R=-8.10D-01 Trust test=-8.10D-01 RLast= 1.39D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00200 0.00253 0.00874 0.01007 Eigenvalues --- 0.01315 0.01534 0.01599 0.01713 0.01797 Eigenvalues --- 0.01821 0.01881 0.01920 0.02039 0.02095 Eigenvalues --- 0.02101 0.02144 0.02152 0.02184 0.02189 Eigenvalues --- 0.02206 0.02213 0.02252 0.02288 0.02413 Eigenvalues --- 0.02494 0.02548 0.02559 0.02586 0.02623 Eigenvalues --- 0.02958 0.03422 0.04480 0.04900 0.05814 Eigenvalues --- 0.05860 0.06003 0.06596 0.06752 0.07222 Eigenvalues --- 0.08521 0.08751 0.09284 0.10295 0.12463 Eigenvalues --- 0.12887 0.15147 0.15781 0.15837 0.15972 Eigenvalues --- 0.15995 0.16001 0.16006 0.16050 0.16092 Eigenvalues --- 0.16325 0.16878 0.17941 0.20300 0.21094 Eigenvalues --- 0.21997 0.22420 0.22783 0.22920 0.23801 Eigenvalues --- 0.23845 0.24210 0.24343 0.24640 0.24988 Eigenvalues --- 0.25154 0.25493 0.26066 0.26638 0.28174 Eigenvalues --- 0.29855 0.30430 0.30786 0.31558 0.32753 Eigenvalues --- 0.33368 0.33794 0.34335 0.34578 0.34954 Eigenvalues --- 0.35057 0.35098 0.35235 0.35298 0.35395 Eigenvalues --- 0.35435 0.35475 0.35547 0.35702 0.35923 Eigenvalues --- 0.35968 0.36079 0.37227 0.40048 0.41971 Eigenvalues --- 0.42492 0.43524 0.45557 0.45775 0.46357 Eigenvalues --- 0.47011 0.47696 0.48267 0.48885 0.49449 Eigenvalues --- 0.50700 0.50964 0.51930 0.52029 0.53912 Eigenvalues --- 0.55040 0.55541 0.57169 0.58525 0.61211 Eigenvalues --- 0.64380 0.68583 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.66534838D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.25013 1.25013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043286 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53474 R4 2.55035 -0.00000 -0.00001 0.00000 -0.00001 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60691 0.00000 0.00002 -0.00000 0.00001 2.60693 R7 2.56060 0.00000 -0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49767 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74899 0.00000 0.00001 0.00000 0.00001 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05443 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94470 -0.00000 -0.00005 0.00001 -0.00004 2.94466 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97856 0.00000 0.00003 -0.00001 0.00002 2.97858 R26 2.54427 0.00000 -0.00000 0.00000 -0.00000 2.54427 R27 2.04649 -0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 -0.00001 0.00000 -0.00000 2.79242 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 -0.00000 2.64676 R39 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R41 2.64576 -0.00000 -0.00000 0.00000 0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 -0.00001 -0.00000 -0.00001 1.87039 A3 1.79463 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09711 -0.00000 0.00002 -0.00000 0.00002 2.09713 A7 2.27429 -0.00000 -0.00002 0.00000 -0.00002 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 0.00000 1.94961 A9 1.99909 0.00000 -0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 0.00000 2.12491 A12 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21662 A14 2.14192 -0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88766 -0.00000 -0.00001 0.00000 -0.00001 1.88765 A17 1.90368 0.00000 0.00001 -0.00000 0.00001 1.90369 A18 1.96202 0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87375 0.00000 0.00001 -0.00000 0.00001 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 -0.00001 0.00000 -0.00001 1.97915 A22 2.00774 0.00000 0.00000 0.00000 0.00000 2.00774 A23 2.00129 -0.00000 -0.00001 0.00000 -0.00001 2.00128 A24 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11810 A25 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A26 2.03386 0.00000 0.00005 -0.00001 0.00004 2.03390 A27 2.14703 -0.00000 0.00000 -0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 0.00000 1.94581 A29 2.07690 0.00000 -0.00003 0.00000 -0.00003 2.07687 A30 2.10625 -0.00000 -0.00002 0.00001 -0.00001 2.10623 A31 2.10054 0.00000 -0.00001 0.00000 -0.00001 2.10053 A32 2.08505 -0.00000 -0.00001 0.00000 -0.00001 2.08504 A33 2.09751 0.00000 0.00002 -0.00000 0.00001 2.09752 A34 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A35 2.07445 0.00000 0.00000 -0.00000 0.00000 2.07445 A36 2.08086 0.00000 -0.00000 0.00000 -0.00000 2.08086 A37 2.01290 0.00000 -0.00000 -0.00000 -0.00001 2.01289 A38 2.06694 0.00000 0.00001 -0.00000 0.00001 2.06695 A39 2.18266 -0.00000 -0.00001 0.00000 -0.00000 2.18266 A40 2.16055 -0.00000 0.00000 0.00001 0.00001 2.16056 A41 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13202 0.00000 0.00001 -0.00000 0.00001 2.13203 A43 2.07962 0.00000 -0.00002 0.00000 -0.00002 2.07960 A44 2.18356 0.00000 -0.00000 0.00000 -0.00000 2.18356 A45 2.03292 -0.00000 0.00001 -0.00000 0.00000 2.03292 A46 2.13121 0.00000 -0.00004 0.00000 -0.00004 2.13117 A47 1.93626 -0.00000 -0.00001 0.00000 -0.00000 1.93625 A48 1.94790 0.00000 0.00003 -0.00000 0.00003 1.94793 A49 1.99298 0.00000 -0.00000 0.00000 0.00000 1.99298 A50 2.19257 -0.00000 -0.00000 0.00000 -0.00000 2.19257 A51 2.09756 0.00000 0.00000 -0.00000 0.00000 2.09757 A52 1.93220 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10112 -0.00000 -0.00001 -0.00000 -0.00002 2.10110 A54 2.24986 0.00000 0.00001 0.00000 0.00001 2.24987 A55 1.99657 0.00000 -0.00001 -0.00000 -0.00001 1.99657 A56 2.07837 0.00000 -0.00000 0.00000 -0.00000 2.07837 A57 2.20821 -0.00000 0.00001 -0.00000 0.00001 2.20822 A58 2.11666 -0.00000 0.00000 0.00000 0.00000 2.11666 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 -0.00001 -0.00000 -0.00001 2.07925 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10044 0.00000 0.00001 -0.00000 0.00001 2.10045 A63 2.07612 -0.00000 -0.00001 -0.00000 -0.00001 2.07611 A64 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 -0.00000 0.00000 2.09308 A67 2.09951 0.00000 -0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A69 2.09264 -0.00000 -0.00000 0.00000 0.00000 2.09264 A70 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 -0.00000 0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 -0.00001 0.00000 -0.00001 3.14146 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00928 -0.00000 -0.00001 0.00000 -0.00001 0.00927 D2 3.13855 -0.00000 -0.00004 0.00001 -0.00003 3.13852 D3 -0.01050 0.00000 0.00003 -0.00000 0.00002 -0.01047 D4 3.12678 0.00000 0.00007 0.00000 0.00007 3.12686 D5 -0.89300 -0.00000 -0.00015 0.00002 -0.00013 -0.89313 D6 1.65313 -0.00000 -0.00015 0.00002 -0.00013 1.65300 D7 2.87294 -0.00000 -0.00013 0.00002 -0.00011 2.87283 D8 -0.00703 -0.00000 0.00000 -0.00000 0.00000 -0.00702 D9 3.13432 0.00000 0.00000 -0.00000 0.00000 3.13433 D10 0.00594 0.00000 -0.00001 0.00000 -0.00000 0.00593 D11 -3.12956 0.00000 0.00001 -0.00001 0.00001 -3.12955 D12 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D13 3.13397 -0.00000 0.00003 -0.00001 0.00002 3.13399 D14 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D15 -3.13625 -0.00000 0.00000 0.00000 0.00000 -3.13625 D16 -0.00327 0.00000 0.00001 -0.00000 0.00000 -0.00327 D17 3.13253 -0.00000 -0.00001 0.00001 -0.00001 3.13253 D18 -3.13742 -0.00000 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-0.00000 -0.00000 -0.00001 -0.86948 D37 2.90954 0.00000 0.00000 -0.00001 -0.00001 2.90953 D38 1.60592 -0.00000 -0.00003 0.00000 -0.00003 1.60589 D39 -0.04165 -0.00000 0.00006 -0.00001 0.00005 -0.04160 D40 -2.56116 -0.00000 -0.00003 0.00001 -0.00002 -2.56118 D41 2.45291 -0.00000 0.00005 -0.00000 0.00005 2.45295 D42 -0.06660 -0.00000 -0.00004 0.00002 -0.00002 -0.06662 D43 0.07406 -0.00000 -0.00008 0.00000 -0.00007 0.07398 D44 2.66666 0.00000 0.00001 -0.00001 0.00000 2.66666 D45 -2.39352 -0.00000 -0.00005 -0.00000 -0.00005 -2.39357 D46 0.19909 0.00000 0.00003 -0.00001 0.00002 0.19911 D47 -2.87799 -0.00000 -0.00015 0.00003 -0.00012 -2.87811 D48 0.27829 -0.00000 -0.00011 0.00002 -0.00009 0.27820 D49 -0.28926 -0.00000 -0.00007 0.00001 -0.00006 -0.28932 D50 2.86701 -0.00000 -0.00003 0.00000 -0.00003 2.86699 D51 2.28831 -0.00000 -0.00016 0.00003 -0.00013 2.28818 D52 -0.83860 -0.00000 -0.00012 0.00003 -0.00010 -0.83870 D53 0.07736 0.00000 0.00020 -0.00003 0.00016 0.07752 D54 3.07436 0.00000 0.00016 -0.00003 0.00013 3.07449 D55 -2.46948 0.00000 0.00009 -0.00001 0.00008 -2.46940 D56 0.52752 0.00000 0.00005 -0.00000 0.00005 0.52756 D57 1.24691 0.00000 0.00019 -0.00003 0.00016 1.24707 D58 -2.03928 -0.00000 0.00015 -0.00002 0.00013 -2.03915 D59 -0.20147 0.00000 0.00008 -0.00002 0.00006 -0.20140 D60 -2.55551 0.00000 0.00008 -0.00001 0.00007 -2.55544 D61 2.32337 0.00000 -0.00001 0.00000 -0.00001 2.32336 D62 -0.03067 0.00000 -0.00001 0.00001 -0.00001 -0.03067 D63 3.13526 -0.00000 0.00002 -0.00000 0.00002 3.13527 D64 -0.20822 0.00000 0.00003 -0.00000 0.00003 -0.20819 D65 -0.02112 -0.00000 -0.00002 0.00000 -0.00002 -0.02114 D66 2.91859 0.00000 -0.00001 0.00000 -0.00001 2.91858 D67 -2.82941 0.00000 0.00004 -0.00001 0.00003 -2.82939 D68 0.51819 0.00000 0.00005 -0.00001 0.00004 0.51823 D69 0.50988 0.00000 0.00002 -0.00001 0.00001 0.50989 D70 -2.42571 0.00000 0.00003 -0.00001 0.00003 -2.42568 D71 -0.27435 -0.00000 -0.00004 0.00001 -0.00002 -0.27438 D72 2.64567 -0.00000 -0.00005 0.00001 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-0.00008 0.01697 D91 0.00718 -0.00000 -0.00004 0.00000 -0.00004 0.00714 D92 -3.12542 -0.00000 -0.00009 -0.00000 -0.00009 -3.12551 D93 3.13505 0.00000 0.00002 0.00000 0.00002 3.13507 D94 -0.00515 0.00000 0.00003 -0.00000 0.00002 -0.00513 D95 -0.00567 0.00000 0.00003 0.00000 0.00003 -0.00564 D96 3.13731 0.00000 0.00003 -0.00000 0.00003 3.13734 D97 -0.00370 0.00000 0.00003 -0.00000 0.00003 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12902 0.00000 0.00007 0.00000 0.00007 3.12909 D100 -0.00818 0.00000 0.00005 0.00000 0.00005 -0.00814 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14047 -0.00000 -0.00001 0.00000 -0.00001 -3.14048 D103 3.13588 -0.00000 0.00003 0.00000 0.00003 3.13591 D104 -0.00324 -0.00000 0.00001 0.00000 0.00001 -0.00323 D105 0.00282 -0.00000 -0.00001 0.00000 -0.00001 0.00281 D106 -3.14010 -0.00000 -0.00001 0.00000 -0.00001 -3.14011 D107 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 -0.00000 -0.00001 -3.13953 D112 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002219 0.000006 NO RMS Displacement 0.000433 0.000004 NO Predicted change in Energy=-1.911151D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612445 5.315369 7.281413 2 9 0 -1.115657 7.945916 3.831358 3 9 0 3.888921 9.618366 3.864516 4 8 0 3.105046 5.629124 4.901124 5 1 0 3.257095 5.388172 3.965616 6 7 0 5.277079 7.434493 0.956575 7 7 0 4.369483 6.034422 2.467800 8 7 0 4.958079 7.079186 3.088889 9 7 0 2.047192 7.544762 8.477731 10 7 0 -0.367749 9.397623 15.460566 11 6 0 4.583830 6.293983 1.190466 12 6 0 5.490555 7.902928 2.173912 13 6 0 4.934243 7.174416 4.540281 14 6 0 3.530648 6.931650 5.060426 15 6 0 2.415913 8.011412 4.920367 16 6 0 1.057801 7.521431 4.582088 17 6 0 0.114263 8.377860 4.147381 18 6 0 0.348470 9.808850 4.259119 19 6 0 1.637575 10.186878 4.203033 20 6 0 2.661827 9.350712 4.358457 21 6 0 3.062549 7.583958 6.292788 22 6 0 2.279377 6.924840 7.358508 23 6 0 0.980468 5.534073 8.859923 24 6 0 1.311157 6.769199 9.346570 25 6 0 0.950124 7.317846 10.667410 26 6 0 0.332639 6.522151 11.641565 27 6 0 -0.009950 7.052414 12.875090 28 6 0 0.268335 8.396458 13.151354 29 6 0 0.889860 9.200464 12.189934 30 6 0 1.226769 8.659743 10.958069 31 6 0 -0.084010 8.951146 14.430558 32 1 0 4.227272 5.638198 0.409521 33 1 0 6.007612 8.813806 2.438698 34 1 0 0.825938 6.470234 4.700474 35 1 0 -0.476954 10.446198 4.570806 36 1 0 3.689896 8.376049 6.689437 37 1 0 0.405125 4.750924 9.331402 38 1 0 0.122901 5.476753 11.442916 39 1 0 -0.486996 6.433406 13.626410 40 1 0 1.103628 10.240131 12.411197 41 1 0 1.707858 9.272665 10.205263 42 1 0 5.317412 8.152051 4.821936 43 1 0 5.576934 6.395740 4.960055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124958 0.000000 3 F 5.947546 5.276741 0.000000 4 O 2.827026 4.932166 4.195601 0.000000 5 H 3.701983 5.067646 4.278314 0.977932 0.000000 6 N 7.610768 7.028016 3.892609 4.851448 4.161982 7 N 5.593671 5.966562 3.876391 2.772026 1.974462 8 N 5.646377 6.180029 2.862190 2.969951 2.553728 9 N 2.567173 5.635009 5.382709 4.192952 5.145282 10 N 9.353316 11.743309 12.354608 11.737279 12.702325 11 C 6.847368 6.495179 4.322611 4.049423 3.206584 12 C 6.915328 6.811095 2.892422 4.277677 3.810846 13 C 4.690864 6.139957 2.742671 2.421590 2.516691 14 C 3.350321 4.911975 2.962601 1.379525 1.912005 15 C 3.672702 3.696244 2.422164 2.480034 2.915565 16 C 3.529971 2.338313 3.595454 2.806033 3.125335 17 C 4.630935 1.341325 3.983329 4.131399 4.341504 18 C 5.560868 2.407732 3.567462 5.047869 5.299870 19 C 5.762695 3.569362 2.346563 4.838794 5.070186 20 C 5.092040 4.064564 1.349583 3.786971 4.026212 21 C 2.868219 4.862824 3.273867 2.399982 3.205472 22 C 1.743886 5.000964 4.696136 2.898163 3.850843 23 C 1.714328 5.957952 7.077756 4.493880 5.399866 24 C 2.543476 6.139353 6.694441 4.927454 5.886304 25 C 3.989181 7.168928 7.759400 6.383222 7.345733 26 C 4.701612 8.069945 9.094843 7.342839 8.292077 27 C 6.077723 9.154782 10.147697 8.678312 9.634418 28 C 6.764315 9.432961 10.042263 9.152670 10.117324 29 C 6.301561 8.686874 8.858983 8.413576 9.368925 30 C 4.985116 7.535684 7.637048 7.028454 7.982468 31 C 8.197994 10.696627 11.307988 10.583762 11.548712 32 H 7.359649 6.751401 5.281402 4.629683 3.694532 33 H 7.416768 7.309836 2.677522 4.962926 4.650999 34 H 2.934885 2.588975 4.471177 2.437634 2.760688 35 H 6.167526 2.684424 4.499446 6.011991 6.316090 36 H 3.746198 5.607760 3.092433 3.329521 4.066192 37 H 2.445134 6.539972 8.106520 5.261956 6.109949 38 H 4.422996 8.097321 9.421678 7.191068 8.108084 39 H 6.776182 9.931059 11.161863 9.469966 10.413532 40 H 7.129296 9.154359 9.010560 9.037050 9.975307 41 H 4.921199 7.096419 6.714284 6.584939 7.511498 42 H 5.274711 6.512151 2.259937 3.356486 3.552072 43 H 4.719436 6.961881 3.799331 2.588708 2.717675 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186093 6.617660 6.142446 0.000000 10 N 15.687055 14.232513 13.667406 7.617415 0.000000 11 C 1.355013 1.320947 2.088208 7.816855 15.420327 12 C 1.321708 2.198746 1.341367 7.191882 14.597569 13 C 3.609449 2.431813 1.454708 4.896502 12.341248 14 C 4.488259 2.868862 2.438501 3.775516 11.377233 15 C 4.922474 3.706751 3.268939 3.606738 10.989365 16 C 5.563650 4.201028 4.199689 4.019387 11.130749 17 C 6.142136 5.139998 5.125379 4.814790 11.369275 18 C 6.390269 5.798591 5.483520 5.080201 11.231852 19 C 5.600098 5.264716 4.682394 5.041984 11.461950 20 C 4.699386 4.181919 3.470505 4.539565 11.508143 21 C 5.779415 4.328933 3.756700 2.409661 9.955124 22 C 7.087362 5.392625 5.042709 1.300336 8.874980 23 C 9.194311 7.252241 7.177297 2.307995 7.766158 24 C 9.303933 7.563777 7.249462 1.377725 6.863547 25 C 10.631860 8.976234 8.576400 2.459622 5.388563 26 C 11.808847 10.034538 9.739263 3.741025 4.831527 27 C 13.044143 11.336994 10.975052 4.879652 3.508947 28 C 13.218378 11.684902 11.179540 5.072718 2.596034 29 C 12.188301 10.800531 10.192116 4.226253 3.509628 30 C 10.859840 9.426220 8.851262 2.840485 4.833159 31 C 14.580456 13.093832 12.552304 6.477351 1.157915 32 H 2.151288 2.100888 3.128823 8.572266 16.179661 33 H 2.152411 3.226343 2.129126 7.332484 14.510517 34 H 5.895696 4.210876 4.476898 4.112632 11.214904 35 H 7.432491 6.882902 6.562959 5.482126 10.940672 36 H 6.022572 4.875168 4.031635 2.566615 9.718066 37 H 10.053617 8.029479 8.069645 3.351219 7.730187 38 H 11.847432 9.944705 9.784503 4.095349 5.635199 39 H 13.955337 12.176171 11.878772 5.845179 3.487826 40 H 12.509902 11.279403 10.571367 4.860811 3.489043 41 H 10.082482 8.799931 8.125150 2.466812 5.651723 42 H 3.931607 3.305280 2.069689 4.942467 12.126539 43 H 4.146899 2.792817 2.085987 5.114037 12.434279 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481266 2.537698 0.000000 14 C 4.061084 3.621682 1.516432 0.000000 15 C 4.643446 4.124101 2.680860 1.558247 0.000000 16 C 5.044067 5.059067 3.892167 2.586816 1.482896 17 C 5.750036 5.746707 4.983457 3.820583 2.455480 18 C 6.301523 5.866997 5.296093 4.364243 2.818218 19 C 5.736777 4.917236 4.478468 3.862040 2.419304 20 C 4.803525 3.856165 3.151697 2.664483 1.473072 21 C 5.478322 4.791877 2.596583 1.470828 1.576196 22 C 6.614622 6.176436 3.879821 2.616659 2.672791 23 C 8.507776 8.405659 6.081313 4.784643 4.870093 24 C 8.801037 8.378528 6.032526 4.829447 4.728092 25 C 10.201205 9.648696 7.309958 6.184377 5.971438 26 C 11.284953 10.869549 8.486957 7.328461 7.192526 27 C 12.578095 12.062095 9.691696 8.580174 8.371506 28 C 12.888241 12.166322 9.869887 8.845985 8.515251 29 C 11.961661 11.098229 8.887018 7.934176 7.522585 30 C 10.595884 9.793572 7.559072 6.563258 6.187750 31 C 14.288081 13.505550 11.231972 10.244192 9.878079 32 H 1.080307 3.136552 4.463513 4.877420 5.409334 33 H 3.151943 1.080351 2.873390 4.068332 4.438786 34 H 5.145190 5.494978 4.171295 2.767296 2.225220 35 H 7.367436 6.915524 6.323491 5.352816 3.797243 36 H 5.947503 4.884279 2.758838 2.182962 2.210340 37 H 9.279949 9.328794 7.024320 5.724133 5.842198 38 H 11.210731 10.982371 8.583557 7.380084 7.363834 39 H 13.430764 13.001935 10.606445 9.474481 9.311936 40 H 12.393091 11.380231 9.274888 8.418450 7.924760 41 H 9.920198 8.982626 6.848666 5.939045 5.479254 42 H 4.144651 2.665346 1.087161 2.176874 2.906572 43 H 3.899540 3.168860 1.093435 2.117679 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454328 0.000000 19 C 2.753984 2.365612 1.344560 0.000000 20 C 2.443190 2.735156 2.360377 1.331324 0.000000 21 C 2.636175 3.731680 4.056128 3.629437 2.650214 22 C 3.091387 4.136462 4.653184 4.583647 3.877039 23 C 4.717568 5.571848 6.311936 6.615664 6.136522 24 C 4.830148 5.572425 6.004032 6.184097 5.776660 25 C 6.089679 6.658309 6.901687 7.105779 6.845828 26 C 7.166634 7.723610 8.081037 8.394334 8.152886 27 C 8.374602 8.828655 9.053252 9.367165 9.217029 28 C 8.649928 9.005311 9.004061 9.227831 9.162666 29 C 7.792732 8.121631 7.972519 8.082244 8.030845 30 C 6.479000 6.906707 6.853305 6.937681 6.789088 31 C 10.016994 10.301053 10.216695 10.444766 10.447320 32 H 5.567982 6.196304 6.874506 6.464345 5.641584 33 H 5.546618 6.151520 6.027431 4.908709 3.894613 34 H 1.082955 2.109841 3.401341 3.836619 3.432873 35 H 3.303008 2.192452 1.088433 2.161883 3.331235 36 H 3.478393 4.387163 4.373156 3.697746 2.727703 37 H 5.536938 6.333510 7.163371 7.574213 7.140094 38 H 7.219814 7.851199 8.391954 8.769003 8.464235 39 H 9.239586 9.695071 9.991885 10.363512 10.213751 40 H 8.287845 8.528632 8.198332 8.225685 8.250193 41 H 5.925326 6.327571 6.123076 6.071860 5.924634 42 H 4.312713 5.251549 5.268028 4.250265 2.950208 43 H 4.672537 5.867709 6.283110 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477686 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613419 2.216769 1.368108 0.000000 25 C 4.865231 3.587506 2.539642 1.475119 0.000000 26 C 6.098300 4.721920 3.022171 2.507096 1.401213 27 C 7.283509 5.974109 4.405435 3.778358 2.421993 28 C 7.450350 6.306109 5.207376 4.267532 2.792529 29 C 6.489222 5.518323 4.953747 3.764738 2.421974 30 C 5.127597 4.132156 3.772625 2.485600 1.400608 31 C 8.831384 7.726927 6.621290 5.705638 4.230648 32 H 6.305187 7.330631 9.053279 9.468565 10.898862 33 H 5.003991 6.455421 8.789821 8.599756 9.773831 34 H 2.962815 3.063380 4.266297 4.680922 6.028117 35 H 4.866797 5.269592 6.682034 6.286938 6.999408 36 H 1.085497 2.131485 4.486517 3.911614 4.944736 37 H 4.931649 3.482964 1.080109 2.212365 2.944661 38 H 6.293304 4.840427 2.722235 2.734417 2.162252 39 H 8.228308 6.868837 5.067707 4.654368 3.406351 40 H 6.951803 6.156558 5.896923 4.634908 3.406480 41 H 4.471508 3.734024 4.039320 2.676204 2.146872 42 H 2.751461 4.143658 6.478289 6.199570 7.344295 43 H 3.083857 4.111741 6.089248 6.130077 7.404833 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790690 2.407989 1.386858 0.000000 31 C 3.721840 2.455635 1.438119 2.455805 3.723067 32 H 11.920921 13.241770 13.624811 12.751712 11.375615 33 H 11.052138 12.175050 12.160365 11.019414 9.770357 34 H 6.958792 8.237839 8.685542 7.971841 6.641695 35 H 8.127067 8.983151 8.853400 7.840353 6.847717 36 H 6.263520 7.328246 7.311899 6.226984 4.936467 37 H 2.911933 4.245806 5.282108 5.310798 4.312773 38 H 1.084578 2.133420 3.385940 3.874569 3.403678 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084234 2.150435 41 H 3.394042 3.874062 3.394027 2.147848 1.083438 42 H 8.603015 9.718193 9.743311 8.659663 7.392107 43 H 8.494774 9.710421 9.964009 9.061252 7.747634 31 32 33 34 35 31 C 0.000000 32 H 15.038359 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082532 5.538378 6.120270 0.000000 35 H 9.980195 7.909671 7.018559 4.186003 0.000000 36 H 8.631226 6.871822 4.861298 3.973709 5.112412 37 H 6.624387 9.746590 9.767510 4.957682 7.475124 38 H 4.586962 11.773178 11.262402 6.851408 8.501829 39 H 2.673586 14.054993 13.153370 9.022055 9.904875 40 H 2.673908 13.227818 11.204204 8.587461 8.000777 41 H 4.600791 10.747714 8.889205 6.239720 6.156110 42 H 11.051675 5.193964 2.567902 4.797562 6.237054 43 H 11.325494 4.806539 3.519911 4.758666 7.294332 36 37 38 39 40 36 H 0.000000 37 H 5.559787 0.000000 38 H 6.612484 2.250548 0.000000 39 H 8.327177 4.698267 2.460651 0.000000 40 H 6.549972 6.332806 4.958746 4.300928 0.000000 41 H 4.134420 4.786114 4.295675 4.958127 2.483391 42 H 2.487276 7.485554 8.830490 10.684739 8.928210 43 H 3.236247 6.968623 8.521649 10.577258 9.503122 41 42 43 41 H 0.000000 42 H 6.577603 0.000000 43 H 7.124511 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637335 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327119648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000786 -0.000526 0.000360 Rot= 1.000000 0.000011 -0.000002 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1854 688. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 6 cycles NFock= 6 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 -0.000000247 -0.000000714 -0.000001049 2 9 0.000000626 0.000001615 0.000000611 3 9 0.000000196 0.000001801 0.000000341 4 8 0.000000689 0.000001138 -0.000001611 5 1 -0.000000207 0.000001500 -0.000000346 6 7 0.000000187 0.000003605 -0.000000235 7 7 -0.000000373 0.000001690 -0.000001048 8 7 -0.000000396 0.000001960 0.000000093 9 7 0.000000388 -0.000000501 0.000000137 10 7 0.000000437 -0.000003445 0.000001389 11 6 -0.000000588 0.000002377 0.000000169 12 6 -0.000000411 0.000002030 -0.000001367 13 6 0.000000620 0.000001431 -0.000000783 14 6 -0.000001289 -0.000002081 -0.000000147 15 6 0.000001287 0.000002575 0.000001482 16 6 -0.000000366 0.000001140 -0.000000045 17 6 -0.000001316 -0.000000568 0.000000171 18 6 0.000000375 0.000002684 0.000001188 19 6 -0.000000466 0.000000643 0.000001086 20 6 -0.000001804 0.000000756 0.000000843 21 6 0.000000065 0.000001135 -0.000002255 22 6 -0.000000038 -0.000000091 0.000000533 23 6 0.000000436 -0.000001146 -0.000001355 24 6 0.000000127 -0.000001011 -0.000000118 25 6 0.000000241 -0.000001945 -0.000000242 26 6 0.000000368 -0.000002335 -0.000000469 27 6 0.000000226 -0.000002885 0.000000200 28 6 0.000000401 -0.000002310 0.000000786 29 6 0.000000518 -0.000002170 0.000000377 30 6 0.000000229 -0.000001403 0.000000800 31 6 0.000000471 -0.000004154 0.000000045 32 1 -0.000000395 0.000002835 -0.000000805 33 1 -0.000000420 0.000002061 0.000000516 34 1 -0.000000146 0.000000930 -0.000000377 35 1 -0.000000520 0.000000419 0.000001283 36 1 -0.000000126 0.000000002 0.000000817 37 1 0.000000394 -0.000000866 -0.000000988 38 1 0.000000495 -0.000001886 -0.000000700 39 1 0.000000518 -0.000002913 -0.000000351 40 1 0.000000231 -0.000002507 0.000001275 41 1 0.000000130 -0.000001564 0.000000763 42 1 -0.000000389 0.000001013 0.000000164 43 1 -0.000000156 0.000001154 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004154 RMS 0.000001271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000997 RMS 0.000000259 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 28 29 DE= -1.81D-09 DEPred=-1.91D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.75D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00196 0.00293 0.00874 0.00959 Eigenvalues --- 0.01312 0.01538 0.01600 0.01717 0.01797 Eigenvalues --- 0.01804 0.01878 0.01921 0.02031 0.02091 Eigenvalues --- 0.02102 0.02144 0.02151 0.02185 0.02190 Eigenvalues --- 0.02205 0.02207 0.02250 0.02273 0.02410 Eigenvalues --- 0.02497 0.02556 0.02560 0.02593 0.02642 Eigenvalues --- 0.02978 0.03441 0.04582 0.04851 0.05794 Eigenvalues --- 0.05909 0.05970 0.06611 0.06823 0.07113 Eigenvalues --- 0.08364 0.08553 0.09148 0.10381 0.12499 Eigenvalues --- 0.12959 0.14425 0.15775 0.15831 0.15973 Eigenvalues --- 0.15996 0.16001 0.16005 0.16019 0.16080 Eigenvalues --- 0.16318 0.16876 0.17987 0.20005 0.21008 Eigenvalues --- 0.21990 0.22434 0.22770 0.22850 0.23761 Eigenvalues --- 0.23859 0.24208 0.24349 0.24634 0.24985 Eigenvalues --- 0.25142 0.25468 0.26034 0.26690 0.28221 Eigenvalues --- 0.29806 0.30125 0.30757 0.31381 0.32821 Eigenvalues --- 0.33228 0.33800 0.34356 0.34738 0.34936 Eigenvalues --- 0.35022 0.35127 0.35240 0.35326 0.35416 Eigenvalues --- 0.35430 0.35449 0.35547 0.35714 0.35948 Eigenvalues --- 0.36029 0.36115 0.37505 0.40016 0.41983 Eigenvalues --- 0.42493 0.43825 0.45774 0.46307 0.46352 Eigenvalues --- 0.47160 0.47794 0.48679 0.48885 0.49363 Eigenvalues --- 0.50800 0.50887 0.51893 0.52274 0.53815 Eigenvalues --- 0.54970 0.56132 0.56865 0.58560 0.62129 Eigenvalues --- 0.64395 0.68146 1.29722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.60699820D-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=F Rises=F RFO-DIIS coefs: 1.15024 -0.15024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53474 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60693 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R8 2.49767 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94466 0.00000 -0.00001 0.00001 0.00001 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97858 -0.00000 0.00000 -0.00001 -0.00000 2.97857 R26 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000589 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.017055D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315358 7.281426 2 9 0 -1.115670 7.945825 3.831381 3 9 0 3.888869 9.618382 3.864494 4 8 0 3.105087 5.629125 4.901133 5 1 0 3.257147 5.388168 3.965630 6 7 0 5.277044 7.434521 0.956559 7 7 0 4.369520 6.034424 2.467807 8 7 0 4.958080 7.079216 3.088880 9 7 0 2.047211 7.544763 8.477736 10 7 0 -0.367761 9.397644 15.460554 11 6 0 4.583843 6.293985 1.190468 12 6 0 5.490513 7.902973 2.173890 13 6 0 4.934249 7.174458 4.540271 14 6 0 3.530662 6.931660 5.060427 15 6 0 2.415905 8.011405 4.920374 16 6 0 1.057801 7.521394 4.582105 17 6 0 0.114243 8.377798 4.147394 18 6 0 0.348419 9.808795 4.259117 19 6 0 1.637516 10.186849 4.203026 20 6 0 2.661786 9.350705 4.358450 21 6 0 3.062560 7.583966 6.292788 22 6 0 2.279403 6.924839 7.358516 23 6 0 0.980513 5.534061 8.859935 24 6 0 1.311181 6.769196 9.346577 25 6 0 0.950136 7.317847 10.667412 26 6 0 0.332475 6.522205 11.641499 27 6 0 -0.010120 7.052472 12.875021 28 6 0 0.268335 8.396468 13.151350 29 6 0 0.890033 9.200421 12.189997 30 6 0 1.226945 8.659696 10.958136 31 6 0 -0.084017 8.951158 14.430550 32 1 0 4.227302 5.638178 0.409535 33 1 0 6.007538 8.813872 2.438666 34 1 0 0.825960 6.470193 4.700500 35 1 0 -0.477021 10.446125 4.570797 36 1 0 3.689897 8.376066 6.689434 37 1 0 0.405192 4.750901 9.331422 38 1 0 0.122589 5.476847 11.442797 39 1 0 -0.487307 6.433507 13.626286 40 1 0 1.103930 10.240051 12.411311 41 1 0 1.708165 9.272577 10.205381 42 1 0 5.317392 8.152105 4.821918 43 1 0 5.576962 6.395801 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124943 0.000000 3 F 5.947548 5.276737 0.000000 4 O 2.827027 4.932165 4.195605 0.000000 5 H 3.701985 5.067658 4.278319 0.977931 0.000000 6 N 7.610764 7.028002 3.892603 4.851445 4.161977 7 N 5.593674 5.966582 3.876405 2.772028 1.974461 8 N 5.646379 6.180029 2.862193 2.969952 2.553725 9 N 2.567174 5.635005 5.382714 4.192953 5.145284 10 N 9.353319 11.743287 12.354604 11.737281 12.702327 11 C 6.847365 6.495186 4.322616 4.049419 3.206580 12 C 6.915325 6.811077 2.892410 4.277675 3.810840 13 C 4.690869 6.139955 2.742673 2.421592 2.516687 14 C 3.350320 4.911973 2.962607 1.379524 1.912004 15 C 3.672698 3.696245 2.422164 2.480040 2.915578 16 C 3.529959 2.338312 3.595452 2.806036 3.125350 17 C 4.630923 1.341324 3.983326 4.131400 4.341517 18 C 5.560864 2.407731 3.567460 5.047875 5.299884 19 C 5.762690 3.569361 2.346562 4.838798 5.070197 20 C 5.092036 4.064561 1.349584 3.786975 4.026222 21 C 2.868220 4.862825 3.273873 2.399982 3.205473 22 C 1.743887 5.000961 4.696142 2.898164 3.850846 23 C 1.714327 5.957931 7.077757 4.493880 5.399867 24 C 2.543478 6.139336 6.694443 4.927456 5.886307 25 C 3.989182 7.168907 7.759401 6.383225 7.345736 26 C 4.701613 8.069806 9.094837 7.342854 8.292087 27 C 6.077725 9.154657 10.147690 8.678324 9.634427 28 C 6.764318 9.432940 10.042263 9.152673 10.117327 29 C 6.301566 8.686962 8.858991 8.413570 9.368923 30 C 4.985121 7.535787 7.637059 7.028446 7.982465 31 C 8.197997 10.696606 11.307986 10.583764 11.548715 32 H 7.359642 6.751416 5.281411 4.629677 3.694526 33 H 7.416762 7.309805 2.677495 4.962921 4.650992 34 H 2.934869 2.588974 4.471176 2.437635 2.760703 35 H 6.167524 2.684419 4.499447 6.011997 6.316104 36 H 3.746198 5.607766 3.092447 3.329521 4.066192 37 H 2.445131 6.539955 8.106521 5.261955 6.109949 38 H 4.422996 8.097085 9.421670 7.191095 8.108103 39 H 6.776183 9.930866 11.161851 9.469985 10.413546 40 H 7.129302 9.154523 9.010574 9.037037 9.975301 41 H 4.921204 7.096632 6.714305 6.584920 7.511489 42 H 5.274713 6.512143 2.259935 3.356486 3.552068 43 H 4.719446 6.961881 3.799332 2.588712 2.717671 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186091 6.617666 6.142448 0.000000 10 N 15.687050 14.232518 13.667406 7.617414 0.000000 11 C 1.355014 1.320946 2.088207 7.816855 15.420325 12 C 1.321707 2.198747 1.341367 7.191879 14.597563 13 C 3.609450 2.431811 1.454707 4.896504 12.341250 14 C 4.488257 2.868867 2.438503 3.775516 11.377232 15 C 4.922472 3.706771 3.268945 3.606733 10.989352 16 C 5.563644 4.201050 4.199693 4.019380 11.130731 17 C 6.142126 5.140019 5.125380 4.814787 11.369256 18 C 6.390259 5.798614 5.483523 5.080205 11.231836 19 C 5.600091 5.264738 4.682398 5.041986 11.461933 20 C 4.699383 4.181939 3.470510 4.539565 11.508130 21 C 5.779412 4.328938 3.756700 2.409662 9.955122 22 C 7.087360 5.392631 5.042711 1.300336 8.874979 23 C 9.194306 7.252243 7.177299 2.307995 7.766163 24 C 9.303930 7.563783 7.249466 1.377725 6.863549 25 C 10.631858 8.976240 8.576404 2.459622 5.388563 26 C 11.808854 10.034556 9.739291 3.741035 4.831527 27 C 13.044148 11.337009 10.975076 4.879659 3.508948 28 C 13.218375 11.684908 11.179542 5.072718 2.596034 29 C 12.188289 10.800526 10.192097 4.226245 3.509627 30 C 10.859829 9.426215 8.851241 2.840474 4.833158 31 C 14.580452 13.093837 12.552306 6.477350 1.157915 32 H 2.151288 2.100886 3.128821 8.572266 16.179659 33 H 2.152411 3.226343 2.129124 7.332476 14.510506 34 H 5.895690 4.210894 4.476901 4.112622 11.214887 35 H 7.432479 6.882924 6.562963 5.482137 10.940660 36 H 6.022574 4.875173 4.031637 2.566614 9.718063 37 H 10.053610 8.029480 8.069645 3.351218 7.730196 38 H 11.847450 9.944736 9.784554 4.095367 5.635198 39 H 13.955348 12.176194 11.878809 5.845189 3.487827 40 H 12.509885 11.279391 10.571332 4.860799 3.489041 41 H 10.082462 8.799915 8.125107 2.466790 5.651721 42 H 3.931609 3.305280 2.069690 4.942465 12.126537 43 H 4.146904 2.792808 2.085987 5.114038 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092369 0.000000 13 C 3.481263 2.537700 0.000000 14 C 4.061084 3.621680 1.516433 0.000000 15 C 4.643456 4.124093 2.680860 1.558251 0.000000 16 C 5.044076 5.059055 3.892166 2.586816 1.482897 17 C 5.750044 5.746691 4.983456 3.820584 2.455482 18 C 6.301532 5.866981 5.296094 4.364249 2.818221 19 C 5.736788 4.917222 4.478469 3.862045 2.419304 20 C 4.803535 3.856155 3.151698 2.664488 1.473072 21 C 5.478322 4.791873 2.596581 1.470828 1.576194 22 C 6.614622 6.176433 3.879822 2.616659 2.672788 23 C 8.507772 8.405655 6.081318 4.784642 4.870085 24 C 8.801037 8.378526 6.032531 4.829448 4.728083 25 C 10.201205 9.648695 7.309964 6.184378 5.971428 26 C 11.284957 10.869568 8.487002 7.328476 7.192491 27 C 12.578099 12.062111 9.691735 8.580187 8.371473 28 C 12.888240 12.166319 9.869891 8.845986 8.515239 29 C 11.961657 11.098207 8.886986 7.934164 7.522597 30 C 10.595880 9.793550 7.559036 6.563245 6.187768 31 C 14.288080 13.505547 11.231976 10.244192 9.878066 32 H 1.080307 3.136550 4.463509 4.877418 5.409347 33 H 3.151941 1.080351 2.873390 4.068325 4.438767 34 H 5.145197 5.494968 4.171294 2.767293 2.225220 35 H 7.367444 6.915508 6.323494 5.352824 3.797248 36 H 5.947506 4.884279 2.758836 2.182963 2.210341 37 H 9.279944 9.328789 7.024323 5.724130 5.842191 38 H 11.210742 10.982410 8.583637 7.380114 7.363783 39 H 13.430770 13.001963 10.606505 9.474501 9.311891 40 H 12.393084 11.380195 9.274830 8.418430 7.924789 41 H 9.920190 8.982584 6.848590 5.939018 5.479302 42 H 4.144651 2.665350 1.087160 2.176874 2.906565 43 H 3.899536 3.168867 1.093435 2.117679 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454329 0.000000 19 C 2.753983 2.365612 1.344560 0.000000 20 C 2.443188 2.735154 2.360377 1.331323 0.000000 21 C 2.636173 3.731683 4.056136 3.629443 2.650217 22 C 3.091382 4.136461 4.653190 4.583650 3.877040 23 C 4.717551 5.571831 6.311927 6.615655 6.136515 24 C 4.830134 5.572411 6.004025 6.184090 5.776654 25 C 6.089662 6.658292 6.901676 7.105769 6.845820 26 C 7.166556 7.723501 8.080934 8.394262 8.152847 27 C 8.374532 8.828558 9.053158 9.367098 9.216992 28 C 8.649911 9.005294 9.004049 9.227818 9.162656 29 C 7.792772 8.121701 7.972599 8.082295 8.030867 30 C 6.479051 6.906792 6.853400 6.937743 6.789117 31 C 10.016977 10.301036 10.216682 10.444752 10.447309 32 H 5.567996 6.196318 6.874523 6.464362 5.641599 33 H 5.546596 6.151491 6.027400 4.908679 3.894589 34 H 1.082955 2.109840 3.401342 3.836618 3.432871 35 H 3.303008 2.192451 1.088433 2.161885 3.331238 36 H 3.478394 4.387171 4.373172 3.697760 2.727713 37 H 5.536925 6.333496 7.163364 7.574206 7.140088 38 H 7.219687 7.851019 8.391784 8.768889 8.464176 39 H 9.239484 9.694922 9.991740 10.363411 10.213697 40 H 8.287924 8.528763 8.198478 8.225782 8.250237 41 H 5.925440 6.327750 6.123275 6.071997 5.924702 42 H 4.312705 5.251541 5.268023 4.250259 2.950202 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889379 2.423971 0.000000 24 C 3.613420 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022165 2.507098 1.401213 27 C 7.283518 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132150 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305187 7.330631 9.053272 9.468563 10.898860 33 H 5.003981 6.455414 8.789814 8.599750 9.773826 34 H 2.962811 3.063371 4.266277 4.680905 6.028098 35 H 4.866810 5.269602 6.682027 6.286935 6.999401 36 H 1.085497 2.131484 4.486516 3.911615 4.944737 37 H 4.931648 3.482963 1.080108 2.212365 2.944663 38 H 6.293328 4.840442 2.722221 2.734421 2.162253 39 H 8.228323 6.868845 5.067702 4.654370 3.406352 40 H 6.951787 6.156550 5.896935 4.634909 3.406481 41 H 4.471485 3.734010 4.039332 2.676203 2.146871 42 H 2.751456 4.143657 6.478291 6.199573 7.344298 43 H 3.083853 4.111742 6.089257 6.130085 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920915 13.241764 13.624810 12.751715 11.375619 33 H 11.052160 12.175067 12.160357 11.019380 9.770323 34 H 6.958714 8.237771 8.685525 7.971876 6.641740 35 H 8.126947 8.983040 8.853392 7.840461 6.847841 36 H 6.263548 7.328268 7.311898 6.226957 4.936435 37 H 2.911917 4.245799 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403678 39 H 2.149253 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603062 9.718233 9.743312 8.659623 7.392062 43 H 8.494846 9.710484 9.964016 9.061201 7.747575 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451066 4.167931 0.000000 34 H 10.082515 5.538390 6.120251 0.000000 35 H 9.980186 7.909685 7.018529 4.186003 0.000000 36 H 8.631224 6.871825 4.861293 3.973706 5.112434 37 H 6.624393 9.746582 9.767502 4.957665 7.475120 38 H 4.586959 11.773172 11.262448 6.851280 8.501626 39 H 2.673584 14.054985 13.153402 9.021955 9.904700 40 H 2.673909 13.227824 11.204151 8.587531 8.000971 41 H 4.600791 10.747721 8.889144 6.239820 6.156362 42 H 11.051675 5.193963 2.567903 4.797555 6.237052 43 H 11.325499 4.806532 3.519919 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612535 2.250503 0.000000 39 H 8.327213 4.698252 2.460649 0.000000 40 H 6.549926 6.332828 4.958746 4.300927 0.000000 41 H 4.134353 4.786136 4.295675 4.958126 2.483391 42 H 2.487271 7.485554 8.830574 10.684803 8.928139 43 H 3.236238 6.968631 8.521778 10.577356 9.503030 41 42 43 41 H 0.000000 42 H 6.577511 0.000000 43 H 7.124391 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327655264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000130 -0.000095 0.000063 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2463 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3221 974. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000000153 -0.000000744 2 9 0.000000008 0.000001259 0.000000341 3 9 -0.000000209 0.000001635 0.000000724 4 8 0.000000403 0.000001362 -0.000001191 5 1 -0.000000245 0.000001225 -0.000001096 6 7 -0.000000405 0.000002664 0.000000065 7 7 -0.000000270 0.000002524 -0.000001294 8 7 -0.000000401 0.000002049 0.000000162 9 7 0.000000220 -0.000000767 -0.000000558 10 7 0.000000584 -0.000003944 0.000000843 11 6 -0.000000774 0.000001559 -0.000000921 12 6 -0.000000041 0.000002379 0.000000118 13 6 0.000000219 0.000001322 -0.000000303 14 6 -0.000000507 -0.000000343 -0.000000378 15 6 0.000000511 0.000001114 0.000000891 16 6 -0.000000182 0.000001103 0.000000054 17 6 -0.000000620 0.000000573 0.000000411 18 6 -0.000000131 0.000001281 0.000001217 19 6 -0.000000395 0.000000886 0.000001060 20 6 -0.000000593 0.000001117 0.000000487 21 6 -0.000000356 0.000000881 -0.000001011 22 6 0.000000260 0.000000073 0.000000032 23 6 0.000000125 -0.000000924 -0.000001110 24 6 0.000000223 -0.000001346 -0.000000011 25 6 0.000000228 -0.000001799 0.000000048 26 6 0.000000412 -0.000002075 -0.000000296 27 6 0.000000481 -0.000002580 -0.000000154 28 6 0.000000431 -0.000002920 0.000000492 29 6 0.000000307 -0.000002405 0.000000712 30 6 0.000000182 -0.000001617 0.000000607 31 6 0.000000290 -0.000003094 0.000000855 32 1 -0.000000337 0.000002897 -0.000001131 33 1 -0.000000482 0.000002273 0.000000324 34 1 -0.000000138 0.000000886 -0.000000351 35 1 -0.000000345 0.000000840 0.000001422 36 1 -0.000000076 0.000000111 0.000000495 37 1 0.000000269 -0.000001136 -0.000000961 38 1 0.000000410 -0.000002147 -0.000000780 39 1 0.000000535 -0.000003055 -0.000000312 40 1 0.000000251 -0.000002385 0.000001220 41 1 0.000000164 -0.000001432 0.000000724 42 1 -0.000000243 0.000001063 0.000000078 43 1 0.000000048 0.000001048 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003944 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000811 RMS 0.000000150 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 30 DE= -1.36D-10 DEPred=-1.02D-10 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.49D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00200 0.00237 0.00791 0.00843 Eigenvalues --- 0.01315 0.01539 0.01609 0.01720 0.01779 Eigenvalues --- 0.01796 0.01848 0.01922 0.01975 0.02089 Eigenvalues --- 0.02102 0.02143 0.02151 0.02163 0.02187 Eigenvalues --- 0.02194 0.02207 0.02225 0.02256 0.02414 Eigenvalues --- 0.02497 0.02549 0.02559 0.02581 0.02634 Eigenvalues --- 0.03005 0.03399 0.04486 0.04684 0.05772 Eigenvalues --- 0.05867 0.05886 0.06550 0.06635 0.06926 Eigenvalues --- 0.07892 0.08577 0.09151 0.10286 0.12150 Eigenvalues --- 0.12917 0.13766 0.15782 0.15802 0.15952 Eigenvalues --- 0.15981 0.15997 0.16002 0.16007 0.16085 Eigenvalues --- 0.16306 0.16905 0.17942 0.19492 0.20981 Eigenvalues --- 0.21859 0.22274 0.22397 0.22832 0.23659 Eigenvalues --- 0.23781 0.24233 0.24324 0.24640 0.24910 Eigenvalues --- 0.25147 0.25244 0.25854 0.26302 0.27372 Eigenvalues --- 0.28289 0.29936 0.30682 0.31393 0.31863 Eigenvalues --- 0.32791 0.33440 0.34350 0.34631 0.34880 Eigenvalues --- 0.34976 0.35093 0.35240 0.35295 0.35368 Eigenvalues --- 0.35419 0.35449 0.35551 0.35692 0.35910 Eigenvalues --- 0.35980 0.36030 0.36753 0.39984 0.41982 Eigenvalues --- 0.42490 0.43183 0.45538 0.45771 0.46303 Eigenvalues --- 0.46635 0.47693 0.48175 0.48938 0.49357 Eigenvalues --- 0.50814 0.50946 0.51986 0.52126 0.53965 Eigenvalues --- 0.54783 0.55644 0.56769 0.58541 0.61201 Eigenvalues --- 0.64404 0.66346 1.29483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.65045204D-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= 5.76153025D-04 Quartic linear search produced a step of 0.03804. Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 -0.00000 2.51584 R32 2.79242 0.00000 0.00000 0.00000 0.00000 2.79242 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79464 0.00000 -0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99910 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12490 0.00000 -0.00000 0.00000 0.00000 2.12490 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00128 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 -0.00000 -0.00000 -0.00000 2.11809 A25 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0.00001 -2.98798 D22 1.21799 -0.00000 -0.00000 0.00001 0.00001 1.21800 D23 2.29765 0.00000 -0.00000 0.00002 0.00001 2.29767 D24 0.14551 0.00000 -0.00000 0.00002 0.00002 0.14552 D25 -1.93170 -0.00000 -0.00000 0.00002 0.00001 -1.93168 D26 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 -0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20271 -0.00000 -0.00000 0.00000 0.00000 1.20271 D31 -1.30146 -0.00000 -0.00000 0.00000 -0.00000 -1.30146 D32 -2.60510 0.00000 -0.00000 0.00000 0.00000 -2.60509 D33 -2.97224 -0.00000 -0.00000 -0.00000 -0.00000 -2.97224 D34 0.80677 -0.00000 -0.00000 -0.00000 -0.00000 0.80677 D35 -0.49687 0.00000 -0.00000 0.00000 0.00000 -0.49687 D36 -0.86949 0.00000 -0.00000 0.00000 0.00000 -0.86949 D37 2.90952 -0.00000 -0.00000 0.00000 0.00000 2.90952 D38 1.60588 0.00000 -0.00000 0.00000 0.00000 1.60589 D39 -0.04160 0.00000 -0.00000 0.00000 0.00000 -0.04160 D40 -2.56117 0.00000 0.00000 0.00001 0.00001 -2.56116 D41 2.45296 0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06661 0.00000 0.00000 0.00000 0.00001 -0.06661 D43 0.07398 0.00000 -0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 -0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 -0.00000 -0.00000 -0.00000 -2.39358 D46 0.19910 -0.00000 -0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27820 -0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 -0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07752 -0.00000 -0.00000 -0.00001 -0.00001 0.07751 D54 3.07448 -0.00000 -0.00000 -0.00000 -0.00001 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 -0.00000 -0.00001 -0.00001 1.24707 D58 -2.03916 0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55544 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51822 0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 -0.00000 -0.00000 -0.00000 -0.12654 D76 3.00203 -0.00000 0.00000 -0.00000 -0.00000 3.00203 D77 1.19189 -0.00000 -0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 -0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 0.00000 -0.00000 0.00000 0.00000 -3.12682 D84 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D85 -3.01769 -0.00000 -0.00001 0.00001 0.00000 -3.01768 D86 0.12480 -0.00000 -0.00001 0.00001 0.00000 0.12481 D87 0.13201 0.00000 -0.00001 0.00001 0.00001 0.13202 D88 -3.00868 0.00000 -0.00001 0.00001 0.00001 -3.00868 D89 -3.13357 0.00000 -0.00000 0.00000 0.00000 -3.13357 D90 0.01696 -0.00000 -0.00000 0.00000 0.00000 0.01696 D91 0.00713 0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 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D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.395542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612490 5.315359 7.281426 2 9 0 -1.115666 7.945820 3.831374 3 9 0 3.888871 9.618384 3.864496 4 8 0 3.105088 5.629124 4.901132 5 1 0 3.257141 5.388171 3.965627 6 7 0 5.277048 7.434520 0.956562 7 7 0 4.369506 6.034433 2.467807 8 7 0 4.958078 7.079219 3.088882 9 7 0 2.047210 7.544762 8.477737 10 7 0 -0.367760 9.397643 15.460554 11 6 0 4.583834 6.293992 1.190469 12 6 0 5.490522 7.902969 2.173893 13 6 0 4.934249 7.174458 4.540273 14 6 0 3.530662 6.931659 5.060429 15 6 0 2.415907 8.011406 4.920376 16 6 0 1.057803 7.521393 4.582106 17 6 0 0.114245 8.377794 4.147390 18 6 0 0.348419 9.808792 4.259111 19 6 0 1.637516 10.186846 4.203021 20 6 0 2.661787 9.350705 4.358449 21 6 0 3.062560 7.583966 6.292788 22 6 0 2.279403 6.924839 7.358516 23 6 0 0.980510 5.534062 8.859934 24 6 0 1.311180 6.769195 9.346577 25 6 0 0.950136 7.317846 10.667413 26 6 0 0.332480 6.522203 11.641502 27 6 0 -0.010115 7.052471 12.875024 28 6 0 0.268336 8.396468 13.151351 29 6 0 0.890029 9.200422 12.189996 30 6 0 1.226941 8.659697 10.958134 31 6 0 -0.084017 8.951159 14.430550 32 1 0 4.227286 5.638189 0.409534 33 1 0 6.007556 8.813863 2.438670 34 1 0 0.825963 6.470192 4.700503 35 1 0 -0.477022 10.446122 4.570789 36 1 0 3.689899 8.376064 6.689437 37 1 0 0.405187 4.750903 9.331421 38 1 0 0.122598 5.476844 11.442802 39 1 0 -0.487298 6.433505 13.626290 40 1 0 1.103924 10.240053 12.411308 41 1 0 1.708158 9.272579 10.205378 42 1 0 5.317393 8.152105 4.821921 43 1 0 5.576964 6.395801 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932162 4.195607 0.000000 5 H 3.701986 5.067646 4.278319 0.977931 0.000000 6 N 7.610764 7.027998 3.892605 4.851443 4.161975 7 N 5.593669 5.966559 3.876396 2.772021 1.974456 8 N 5.646378 6.180021 2.862191 2.969949 2.553725 9 N 2.567174 5.635008 5.382714 4.192955 5.145284 10 N 9.353319 11.743296 12.354603 11.737283 12.702328 11 C 6.847362 6.495168 4.322612 4.049415 3.206576 12 C 6.915327 6.811078 2.892416 4.277674 3.810841 13 C 4.690869 6.139952 2.742674 2.421592 2.516691 14 C 3.350319 4.911972 2.962610 1.379524 1.912004 15 C 3.672697 3.696246 2.422165 2.480042 2.915576 16 C 3.529956 2.338312 3.595453 2.806035 3.125343 17 C 4.630921 1.341323 3.983327 4.131399 4.341507 18 C 5.560864 2.407731 3.567461 5.047874 5.299876 19 C 5.762690 3.569360 2.346562 4.838797 5.070190 20 C 5.092037 4.064561 1.349584 3.786976 4.026218 21 C 2.868220 4.862826 3.273874 2.399983 3.205473 22 C 1.743887 5.000963 4.696142 2.898166 3.850846 23 C 1.714327 5.957931 7.077757 4.493882 5.399868 24 C 2.543477 6.139340 6.694444 4.927458 5.886307 25 C 3.989182 7.168913 7.759402 6.383227 7.345737 26 C 4.701613 8.069815 9.094838 7.342856 8.292089 27 C 6.077725 9.154666 10.147690 8.678326 9.634428 28 C 6.764318 9.432948 10.042262 9.152675 10.117328 29 C 6.301565 8.686967 8.858989 8.413571 9.368923 30 C 4.985121 7.535791 7.637059 7.028448 7.982465 31 C 8.197997 10.696614 11.307985 10.583766 11.548716 32 H 7.359638 6.751391 5.281405 4.629673 3.694521 33 H 7.416766 7.309816 2.677509 4.962923 4.650994 34 H 2.934864 2.588974 4.471177 2.437634 2.760696 35 H 6.167524 2.684420 4.499447 6.011997 6.316096 36 H 3.746197 5.607770 3.092449 3.329522 4.066193 37 H 2.445132 6.539954 8.106522 5.261957 6.109951 38 H 4.422997 8.097097 9.421671 7.191097 8.108105 39 H 6.776184 9.930878 11.161852 9.469986 10.413547 40 H 7.129302 9.154527 9.010572 9.037038 9.975301 41 H 4.921203 7.096633 6.714304 6.584921 7.511488 42 H 5.274713 6.512141 2.259936 3.356486 3.552071 43 H 4.719449 6.961879 3.799333 2.588713 2.717677 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186090 6.617659 6.142445 0.000000 10 N 15.687049 14.232511 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191881 14.597565 13 C 3.609449 2.431811 1.454707 4.896503 12.341248 14 C 4.488257 2.868861 2.438500 3.775516 11.377231 15 C 4.922474 3.706760 3.268941 3.606731 10.989350 16 C 5.563645 4.201034 4.199688 4.019379 11.130731 17 C 6.142124 5.139999 5.125374 4.814790 11.369262 18 C 6.390256 5.798594 5.483517 5.080209 11.231843 19 C 5.600088 5.264720 4.682391 5.041989 11.461939 20 C 4.699382 4.181924 3.470505 4.539567 11.508132 21 C 5.779412 4.328931 3.756697 2.409662 9.955122 22 C 7.087360 5.392624 5.042709 1.300336 8.874979 23 C 9.194306 7.252238 7.177297 2.307995 7.766163 24 C 9.303930 7.563776 7.249464 1.377726 6.863549 25 C 10.631858 8.976234 8.576402 2.459623 5.388563 26 C 11.808854 10.034550 9.739288 3.741035 4.831527 27 C 13.044147 11.337003 10.975073 4.879659 3.508948 28 C 13.218374 11.684901 11.179540 5.072718 2.596034 29 C 12.188288 10.800519 10.192095 4.226245 3.509628 30 C 10.859828 9.426208 8.851239 2.840474 4.833159 31 C 14.580451 13.093830 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572260 16.179653 33 H 2.152411 3.226342 2.129125 7.332481 14.510511 34 H 5.895692 4.210881 4.476898 4.112619 11.214885 35 H 7.432476 6.882904 6.562957 5.482141 10.940669 36 H 6.022574 4.875168 4.031635 2.566613 9.718062 37 H 10.053611 8.029476 8.069645 3.351218 7.730195 38 H 11.847450 9.944731 9.784551 4.095367 5.635198 39 H 13.955348 12.176188 11.878806 5.845189 3.487826 40 H 12.509884 11.279383 10.571329 4.860799 3.489041 41 H 10.082461 8.799907 8.125104 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126535 43 H 4.146901 2.792814 2.085987 5.114040 12.434285 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621682 1.516433 0.000000 15 C 4.643450 4.124098 2.680860 1.558252 0.000000 16 C 5.044067 5.059060 3.892165 2.586815 1.482897 17 C 5.750030 5.746695 4.983454 3.820583 2.455483 18 C 6.301517 5.866985 5.296093 4.364250 2.818222 19 C 5.736774 4.917226 4.478468 3.862046 2.419304 20 C 4.803526 3.856159 3.151698 2.664489 1.473072 21 C 5.478318 4.791874 2.596580 1.470828 1.576192 22 C 6.614619 6.176435 3.879822 2.616659 2.672787 23 C 8.507769 8.405657 6.081318 4.784642 4.870084 24 C 8.801033 8.378528 6.032531 4.829448 4.728083 25 C 10.201201 9.648697 7.309963 6.184378 5.971427 26 C 11.284954 10.869569 8.487001 7.328476 7.192491 27 C 12.578095 12.062112 9.691733 8.580186 8.371473 28 C 12.888236 12.166320 9.869890 8.845986 8.515238 29 C 11.961652 11.098208 8.886985 7.934164 7.522595 30 C 10.595876 9.793552 7.559036 6.563245 6.187766 31 C 14.288076 13.505548 11.231974 10.244192 9.878065 32 H 1.080307 3.136551 4.463510 4.877414 5.409339 33 H 3.151943 1.080351 2.873390 4.068330 4.438777 34 H 5.145191 5.494972 4.171293 2.767291 2.225220 35 H 7.367429 6.915513 6.323494 5.352825 3.797248 36 H 5.947503 4.884281 2.758835 2.182964 2.210341 37 H 9.279942 9.328792 7.024324 5.724131 5.842191 38 H 11.210740 10.982411 8.583635 7.380114 7.363784 39 H 13.430767 13.001964 10.606503 9.474500 9.311891 40 H 12.393079 11.380196 9.274830 8.418430 7.924786 41 H 9.920185 8.982586 6.848590 5.939017 5.479298 42 H 4.144652 2.665351 1.087160 2.176873 2.906563 43 H 3.899538 3.168862 1.093435 2.117680 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454329 0.000000 19 C 2.753982 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360377 1.331323 0.000000 21 C 2.636171 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136462 4.653192 4.583652 3.877041 23 C 4.717549 5.571831 6.311928 6.615655 6.136516 24 C 4.830133 5.572414 6.004030 6.184093 5.776656 25 C 6.089661 6.658296 6.901682 7.105773 6.845823 26 C 7.166557 7.723507 8.080942 8.394268 8.152850 27 C 8.374534 8.828564 9.053166 9.367103 9.216994 28 C 8.649911 9.005299 9.004055 9.227823 9.162658 29 C 7.792770 8.121703 7.972603 8.082298 8.030868 30 C 6.479049 6.906794 6.853403 6.937746 6.789118 31 C 10.016977 10.301041 10.216688 10.444757 10.447311 32 H 5.567983 6.196298 6.874502 6.464343 5.641586 33 H 5.546607 6.151503 6.027413 4.908693 3.894601 34 H 1.082954 2.109839 3.401341 3.836616 3.432871 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373177 3.697766 2.727718 37 H 5.536922 6.333495 7.163365 7.574206 7.140089 38 H 7.219691 7.851027 8.391793 8.768895 8.464180 39 H 9.239486 9.694930 9.991748 10.363417 10.213700 40 H 8.287921 8.528764 8.198481 8.225785 8.250237 41 H 5.925436 6.327749 6.123276 6.071998 5.924701 42 H 4.312703 5.251540 5.268023 4.250259 2.950202 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283518 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468558 10.898855 33 H 5.003986 6.455418 8.789819 8.599755 9.773831 34 H 2.962808 3.063368 4.266273 4.680902 6.028096 35 H 4.866812 5.269605 6.682028 6.286940 6.999408 36 H 1.085497 2.131483 4.486516 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654370 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734009 4.039332 2.676202 2.146871 42 H 2.751454 4.143655 6.478290 6.199572 7.344296 43 H 3.083854 4.111744 6.089260 6.130087 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624804 12.751708 11.375612 33 H 11.052163 12.175070 12.160361 11.019385 9.770328 34 H 6.958714 8.237770 8.685523 7.971873 6.641736 35 H 8.126956 8.983049 8.853399 7.840466 6.847845 36 H 6.263546 7.328266 7.311897 6.226956 4.936435 37 H 2.911918 4.245799 5.282115 5.310813 4.312788 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149253 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603059 9.718230 9.743310 8.659621 7.392060 43 H 8.494847 9.710484 9.964017 9.061203 7.747578 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082513 5.538380 6.120260 0.000000 35 H 9.980193 7.909664 7.018543 4.186002 0.000000 36 H 8.631223 6.871821 4.861298 3.973705 5.112439 37 H 6.624393 9.746578 9.767507 4.957661 7.475120 38 H 4.586959 11.773169 11.262451 6.851281 8.501637 39 H 2.673584 14.054981 13.153405 9.021955 9.904711 40 H 2.673909 13.227816 11.204157 8.587527 8.000974 41 H 4.600792 10.747714 8.889150 6.239814 6.156363 42 H 11.051672 5.193964 2.567905 4.797553 6.237052 43 H 11.325501 4.806536 3.519912 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612533 2.250505 0.000000 39 H 8.327211 4.698253 2.460649 0.000000 40 H 6.549926 6.332827 4.958746 4.300927 0.000000 41 H 4.134353 4.786134 4.295675 4.958126 2.483392 42 H 2.487269 7.485555 8.830570 10.684799 8.928138 43 H 3.236239 6.968635 8.521777 10.577355 9.503033 41 42 43 41 H 0.000000 42 H 6.577510 0.000000 43 H 7.124394 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330158106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000002 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2699 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 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 0.000000127 -0.000000281 -0.000000914 2 9 -0.000000113 0.000001156 0.000000404 3 9 -0.000000324 0.000001398 0.000000711 4 8 0.000000064 0.000001184 -0.000000876 5 1 -0.000000105 0.000001349 -0.000001021 6 7 -0.000000344 0.000002816 -0.000000234 7 7 -0.000000193 0.000002041 -0.000000983 8 7 -0.000000294 0.000001946 -0.000000460 9 7 0.000000247 -0.000000763 0.000000029 10 7 0.000000489 -0.000003811 0.000001001 11 6 -0.000000464 0.000002310 -0.000000633 12 6 -0.000000313 0.000002260 -0.000000085 13 6 -0.000000025 0.000001225 -0.000000272 14 6 -0.000000226 0.000000134 -0.000000378 15 6 0.000000232 0.000001002 0.000000444 16 6 -0.000000195 0.000000998 0.000000000 17 6 -0.000000472 0.000000986 0.000000413 18 6 -0.000000239 0.000001011 0.000001137 19 6 -0.000000372 0.000001133 0.000001053 20 6 -0.000000345 0.000001176 0.000000750 21 6 -0.000000293 0.000000574 -0.000000571 22 6 0.000000068 -0.000000084 -0.000000129 23 6 0.000000331 -0.000000860 -0.000000863 24 6 0.000000058 -0.000001102 -0.000000270 25 6 0.000000287 -0.000001707 -0.000000070 26 6 0.000000390 -0.000002134 -0.000000370 27 6 0.000000454 -0.000002588 -0.000000024 28 6 0.000000374 -0.000002851 0.000000511 29 6 0.000000271 -0.000002329 0.000000801 30 6 0.000000240 -0.000001758 0.000000565 31 6 0.000000473 -0.000003338 0.000000576 32 1 -0.000000306 0.000002910 -0.000001000 33 1 -0.000000460 0.000002158 0.000000271 34 1 -0.000000104 0.000000797 -0.000000375 35 1 -0.000000313 0.000000857 0.000001429 36 1 -0.000000031 0.000000148 0.000000355 37 1 0.000000347 -0.000001130 -0.000001062 38 1 0.000000403 -0.000002062 -0.000000762 39 1 0.000000529 -0.000003043 -0.000000343 40 1 0.000000253 -0.000002421 0.000001195 41 1 0.000000135 -0.000001438 0.000000775 42 1 -0.000000208 0.000001064 0.000000026 43 1 -0.000000033 0.000001069 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000055 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 31 DE= -3.68D-11 DEPred=-1.40D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 4.43D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00180 0.00218 0.00818 0.00909 Eigenvalues --- 0.01264 0.01536 0.01608 0.01721 0.01788 Eigenvalues --- 0.01798 0.01889 0.01919 0.02012 0.02094 Eigenvalues --- 0.02102 0.02144 0.02149 0.02183 0.02191 Eigenvalues --- 0.02204 0.02207 0.02246 0.02266 0.02416 Eigenvalues --- 0.02499 0.02557 0.02569 0.02590 0.02628 Eigenvalues --- 0.03038 0.03410 0.04573 0.04766 0.05787 Eigenvalues --- 0.05825 0.06128 0.06636 0.06752 0.06972 Eigenvalues --- 0.08096 0.08600 0.09154 0.10253 0.12300 Eigenvalues --- 0.12950 0.14073 0.15665 0.15814 0.15970 Eigenvalues --- 0.15996 0.16002 0.16006 0.16064 0.16093 Eigenvalues --- 0.16373 0.16918 0.17952 0.19676 0.21030 Eigenvalues --- 0.21897 0.22376 0.22529 0.22815 0.23694 Eigenvalues --- 0.23816 0.24118 0.24330 0.24642 0.24983 Eigenvalues --- 0.25140 0.25587 0.26055 0.26808 0.28148 Eigenvalues --- 0.28543 0.29830 0.30794 0.31416 0.32266 Eigenvalues --- 0.32766 0.33509 0.34321 0.34571 0.34873 Eigenvalues --- 0.34960 0.35079 0.35240 0.35282 0.35370 Eigenvalues --- 0.35418 0.35445 0.35553 0.35706 0.35910 Eigenvalues --- 0.35979 0.36040 0.36972 0.40036 0.41734 Eigenvalues --- 0.42268 0.42519 0.45103 0.45773 0.46432 Eigenvalues --- 0.46606 0.47712 0.48086 0.48969 0.49984 Eigenvalues --- 0.50444 0.51109 0.52020 0.52170 0.53946 Eigenvalues --- 0.54955 0.55546 0.56788 0.58573 0.61486 Eigenvalues --- 0.64397 0.67336 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.08750111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: -0.12771 1.12771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 0.00000 2.51584 R32 2.79242 0.00000 -0.00000 0.00000 0.00000 2.79242 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 -0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12490 0.00000 -0.00000 0.00000 -0.00000 2.12490 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 -0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 0.00000 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3.14147 A77 3.14160 0.00000 -0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 -0.00000 0.00000 0.00000 0.00927 D2 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D3 -0.01047 -0.00000 0.00000 -0.00000 0.00000 -0.01047 D4 3.12687 -0.00000 0.00000 0.00000 0.00000 3.12687 D5 -0.89312 0.00000 0.00001 -0.00001 0.00000 -0.89312 D6 1.65301 -0.00000 0.00001 -0.00001 0.00000 1.65301 D7 2.87284 -0.00000 0.00001 -0.00001 0.00000 2.87284 D8 -0.00702 0.00000 -0.00000 0.00000 -0.00000 -0.00702 D9 3.13433 0.00000 0.00000 -0.00000 -0.00000 3.13433 D10 0.00593 0.00000 0.00000 -0.00000 0.00000 0.00593 D11 -3.12955 0.00000 -0.00000 0.00000 0.00000 -3.12955 D12 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D13 3.13399 0.00000 -0.00000 0.00000 -0.00000 3.13399 D14 0.00511 -0.00000 0.00000 -0.00000 0.00000 0.00511 D15 -3.13625 -0.00000 -0.00000 0.00000 0.00000 -3.13625 D16 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D17 3.13253 -0.00000 0.00000 -0.00000 -0.00000 3.13253 D18 -3.13744 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0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.572928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612497 5.315356 7.281428 2 9 0 -1.115665 7.945813 3.831375 3 9 0 3.888870 9.618385 3.864498 4 8 0 3.105091 5.629124 4.901132 5 1 0 3.257144 5.388171 3.965627 6 7 0 5.277043 7.434524 0.956561 7 7 0 4.369506 6.034435 2.467806 8 7 0 4.958077 7.079221 3.088881 9 7 0 2.047212 7.544762 8.477737 10 7 0 -0.367764 9.397647 15.460552 11 6 0 4.583831 6.293995 1.190468 12 6 0 5.490518 7.902973 2.173891 13 6 0 4.934250 7.174460 4.540272 14 6 0 3.530664 6.931659 5.060429 15 6 0 2.415907 8.011405 4.920378 16 6 0 1.057804 7.521390 4.582109 17 6 0 0.114245 8.377790 4.147391 18 6 0 0.348417 9.808788 4.259110 19 6 0 1.637513 10.186844 4.203020 20 6 0 2.661785 9.350705 4.358450 21 6 0 3.062562 7.583966 6.292789 22 6 0 2.279406 6.924838 7.358518 23 6 0 0.980515 5.534060 8.859936 24 6 0 1.311183 6.769194 9.346578 25 6 0 0.950137 7.317846 10.667413 26 6 0 0.332468 6.522207 11.641498 27 6 0 -0.010127 7.052476 12.875019 28 6 0 0.268334 8.396470 13.151350 29 6 0 0.890040 9.200419 12.189999 30 6 0 1.226953 8.659693 10.958139 31 6 0 -0.084020 8.951161 14.430548 32 1 0 4.227282 5.638192 0.409533 33 1 0 6.007551 8.813868 2.438668 34 1 0 0.825965 6.470190 4.700507 35 1 0 -0.477026 10.446117 4.570787 36 1 0 3.689900 8.376064 6.689437 37 1 0 0.405194 4.750900 9.331424 38 1 0 0.122577 5.476850 11.442794 39 1 0 -0.487321 6.433513 13.626282 40 1 0 1.103943 10.240048 12.411315 41 1 0 1.708179 9.272572 10.205385 42 1 0 5.317393 8.152106 4.821920 43 1 0 5.576966 6.395803 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124943 0.000000 3 F 5.947549 5.276738 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701987 5.067644 4.278319 0.977931 0.000000 6 N 7.610764 7.027993 3.892605 4.851442 4.161974 7 N 5.593669 5.966555 3.876397 2.772021 1.974455 8 N 5.646378 6.180018 2.862192 2.969949 2.553724 9 N 2.567174 5.635008 5.382712 4.192955 5.145285 10 N 9.353320 11.743293 12.354599 11.737283 12.702329 11 C 6.847361 6.495163 4.322613 4.049414 3.206575 12 C 6.915327 6.811075 2.892416 4.277674 3.810840 13 C 4.690869 6.139951 2.742674 2.421592 2.516690 14 C 3.350320 4.911971 2.962610 1.379524 1.912004 15 C 3.672698 3.696246 2.422165 2.480042 2.915576 16 C 3.529957 2.338312 3.595453 2.806034 3.125343 17 C 4.630923 1.341323 3.983327 4.131398 4.341505 18 C 5.560866 2.407731 3.567461 5.047874 5.299875 19 C 5.762692 3.569360 2.346562 4.838797 5.070190 20 C 5.092037 4.064561 1.349584 3.786976 4.026218 21 C 2.868220 4.862826 3.273873 2.399984 3.205473 22 C 1.743887 5.000963 4.696141 2.898167 3.850847 23 C 1.714327 5.957932 7.077756 4.493883 5.399869 24 C 2.543478 6.139340 6.694442 4.927459 5.886308 25 C 3.989182 7.168912 7.759399 6.383228 7.345737 26 C 4.701613 8.069806 9.094836 7.342858 8.292090 27 C 6.077725 9.154658 10.147687 8.678328 9.634429 28 C 6.764319 9.432946 10.042259 9.152676 10.117329 29 C 6.301565 8.686972 8.858986 8.413571 9.368923 30 C 4.985121 7.535797 7.637056 7.028447 7.982465 31 C 8.197997 10.696611 11.307982 10.583767 11.548716 32 H 7.359638 6.751385 5.281405 4.629672 3.694520 33 H 7.416766 7.309813 2.677509 4.962922 4.650993 34 H 2.934864 2.588973 4.471178 2.437633 2.760696 35 H 6.167527 2.684419 4.499447 6.011997 6.316095 36 H 3.746197 5.607771 3.092447 3.329522 4.066193 37 H 2.445132 6.539956 8.106521 5.261958 6.109951 38 H 4.422997 8.097081 9.421669 7.191100 8.108107 39 H 6.776184 9.930864 11.161849 9.469989 10.413549 40 H 7.129302 9.154536 9.010569 9.037037 9.975301 41 H 4.921203 7.096646 6.714301 6.584920 7.511488 42 H 5.274712 6.512141 2.259936 3.356486 3.552070 43 H 4.719449 6.961877 3.799333 2.588712 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186089 6.617659 6.142445 0.000000 10 N 15.687048 14.232511 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191881 14.597564 13 C 3.609449 2.431811 1.454707 4.896504 12.341250 14 C 4.488256 2.868860 2.438500 3.775516 11.377231 15 C 4.922472 3.706759 3.268941 3.606730 10.989348 16 C 5.563643 4.201033 4.199687 4.019378 11.130728 17 C 6.142119 5.139996 5.125372 4.814790 11.369259 18 C 6.390251 5.798591 5.483515 5.080210 11.231841 19 C 5.600085 5.264718 4.682390 5.041990 11.461936 20 C 4.699380 4.181924 3.470504 4.539566 11.508129 21 C 5.779411 4.328931 3.756697 2.409662 9.955122 22 C 7.087359 5.392624 5.042709 1.300336 8.874979 23 C 9.194305 7.252238 7.177297 2.307995 7.766163 24 C 9.303929 7.563776 7.249464 1.377726 6.863549 25 C 10.631857 8.976234 8.576402 2.459623 5.388564 26 C 11.808854 10.034551 9.739290 3.741035 4.831527 27 C 13.044147 11.337004 10.975075 4.879659 3.508948 28 C 13.218373 11.684901 11.179540 5.072718 2.596034 29 C 12.188286 10.800517 10.192093 4.226244 3.509627 30 C 10.859826 9.426206 8.851237 2.840473 4.833159 31 C 14.580450 13.093830 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332481 14.510510 34 H 5.895691 4.210881 4.476897 4.112617 11.214881 35 H 7.432471 6.882901 6.562955 5.482144 10.940668 36 H 6.022574 4.875168 4.031635 2.566614 9.718062 37 H 10.053610 8.029476 8.069645 3.351218 7.730196 38 H 11.847451 9.944733 9.784555 4.095368 5.635198 39 H 13.955348 12.176190 11.878809 5.845189 3.487826 40 H 12.509881 11.279381 10.571327 4.860798 3.489041 41 H 10.082458 8.799905 8.125101 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126536 43 H 4.146901 2.792813 2.085987 5.114042 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621682 1.516433 0.000000 15 C 4.643449 4.124097 2.680860 1.558252 0.000000 16 C 5.044065 5.059058 3.892165 2.586814 1.482897 17 C 5.750025 5.746691 4.983454 3.820583 2.455483 18 C 6.301513 5.866981 5.296093 4.364250 2.818222 19 C 5.736771 4.917223 4.478468 3.862046 2.419304 20 C 4.803524 3.856158 3.151698 2.664490 1.473072 21 C 5.478318 4.791874 2.596580 1.470828 1.576192 22 C 6.614618 6.176434 3.879822 2.616659 2.672787 23 C 8.507768 8.405657 6.081318 4.784642 4.870083 24 C 8.801032 8.378528 6.032532 4.829448 4.728082 25 C 10.201200 9.648696 7.309964 6.184378 5.971425 26 C 11.284954 10.869571 8.487005 7.328477 7.192488 27 C 12.578095 12.062113 9.691737 8.580187 8.371470 28 C 12.888235 12.166320 9.869891 8.845986 8.515236 29 C 11.961650 11.098206 8.886984 7.934163 7.522594 30 C 10.595874 9.793550 7.559034 6.563244 6.187766 31 C 14.288075 13.505548 11.231976 10.244192 9.878063 32 H 1.080307 3.136552 4.463510 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068330 4.438776 34 H 5.145190 5.494972 4.171293 2.767290 2.225220 35 H 7.367424 6.915509 6.323494 5.352825 3.797248 36 H 5.947503 4.884280 2.758836 2.182964 2.210341 37 H 9.279941 9.328792 7.024324 5.724131 5.842190 38 H 11.210741 10.982414 8.583641 7.380116 7.363780 39 H 13.430767 13.001966 10.606508 9.474502 9.311887 40 H 12.393077 11.380193 9.274826 8.418428 7.924786 41 H 9.920183 8.982582 6.848586 5.939015 5.479300 42 H 4.144652 2.665351 1.087160 2.176873 2.906564 43 H 3.899538 3.168863 1.093435 2.117680 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454329 0.000000 19 C 2.753982 2.365612 1.344560 0.000000 20 C 2.443188 2.735154 2.360377 1.331323 0.000000 21 C 2.636171 3.731684 4.056140 3.629446 2.650218 22 C 3.091380 4.136463 4.653194 4.583653 3.877041 23 C 4.717548 5.571831 6.311929 6.615657 6.136515 24 C 4.830132 5.572413 6.004031 6.184093 5.776655 25 C 6.089659 6.658295 6.901682 7.105773 6.845821 26 C 7.166551 7.723500 8.080936 8.394263 8.152846 27 C 8.374528 8.828557 9.053159 9.367099 9.216990 28 C 8.649909 9.005297 9.004054 9.227821 9.162655 29 C 7.792771 8.121707 7.972608 8.082300 8.030867 30 C 6.479051 6.906799 6.853410 6.937750 6.789118 31 C 10.016974 10.301039 10.216687 10.444755 10.447308 32 H 5.567981 6.196293 6.874497 6.464340 5.641584 33 H 5.546605 6.151500 6.027410 4.908690 3.894600 34 H 1.082954 2.109839 3.401341 3.836617 3.432871 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697768 2.727718 37 H 5.536922 6.333496 7.163366 7.574207 7.140089 38 H 7.219682 7.851015 8.391782 8.768888 8.464175 39 H 9.239478 9.694920 9.991739 10.363410 10.213695 40 H 8.287925 8.528772 8.198491 8.225790 8.250238 41 H 5.925442 6.327761 6.123289 6.072007 5.924704 42 H 4.312703 5.251540 5.268023 4.250260 2.950203 43 H 4.672537 5.867708 6.283112 5.519454 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305181 7.330625 9.053267 9.468557 10.898854 33 H 5.003985 6.455418 8.789819 8.599755 9.773830 34 H 2.962807 3.063367 4.266271 4.680899 6.028093 35 H 4.866815 5.269608 6.682030 6.286942 6.999409 36 H 1.085497 2.131483 4.486516 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840444 2.722221 2.734421 2.162253 39 H 8.228324 6.868846 5.067703 4.654370 3.406352 40 H 6.951785 6.156549 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039332 2.676202 2.146871 42 H 2.751454 4.143655 6.478291 6.199572 7.344297 43 H 3.083855 4.111745 6.089261 6.130089 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920910 13.241758 13.624803 12.751707 11.375611 33 H 11.052165 12.175072 12.160361 11.019383 9.770326 34 H 6.958707 8.237763 8.685519 7.971873 6.641737 35 H 8.126950 8.983043 8.853399 7.840474 6.847855 36 H 6.263549 7.328268 7.311897 6.226954 4.936433 37 H 2.911917 4.245799 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149253 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603063 9.718233 9.743311 8.659619 7.392058 43 H 8.494853 9.710490 9.964020 9.061202 7.747576 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082509 5.538378 6.120260 0.000000 35 H 9.980193 7.909657 7.018540 4.186002 0.000000 36 H 8.631223 6.871821 4.861298 3.973705 5.112443 37 H 6.624394 9.746578 9.767507 4.957660 7.475123 38 H 4.586959 11.773168 11.262455 6.851271 8.501625 39 H 2.673584 14.054980 13.153408 9.021946 9.904700 40 H 2.673909 13.227815 11.204153 8.587529 8.000988 41 H 4.600792 10.747712 8.889145 6.239818 6.156381 42 H 11.051673 5.193964 2.567905 4.797553 6.237054 43 H 11.325504 4.806535 3.519913 4.758666 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612537 2.250502 0.000000 39 H 8.327214 4.698252 2.460649 0.000000 40 H 6.549923 6.332829 4.958746 4.300927 0.000000 41 H 4.134348 4.786136 4.295675 4.958126 2.483392 42 H 2.487270 7.485554 8.830577 10.684804 8.928134 43 H 3.236240 6.968635 8.521787 10.577364 9.503029 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124388 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330895272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000012 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2848 105. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000158 -0.000000212 -0.000000919 2 9 -0.000000210 0.000001121 0.000000360 3 9 -0.000000388 0.000001356 0.000000749 4 8 0.000000065 0.000001179 -0.000000823 5 1 -0.000000117 0.000001369 -0.000001010 6 7 -0.000000289 0.000002786 -0.000000329 7 7 -0.000000253 0.000002145 -0.000000961 8 7 -0.000000322 0.000001890 -0.000000569 9 7 0.000000287 -0.000000753 -0.000000050 10 7 0.000000492 -0.000003847 0.000000979 11 6 -0.000000468 0.000002319 -0.000000602 12 6 -0.000000291 0.000002227 0.000000020 13 6 -0.000000058 0.000001220 -0.000000215 14 6 -0.000000209 0.000000203 -0.000000391 15 6 0.000000200 0.000000947 0.000000428 16 6 -0.000000177 0.000001010 0.000000022 17 6 -0.000000354 0.000000992 0.000000459 18 6 -0.000000334 0.000001012 0.000001113 19 6 -0.000000360 0.000001127 0.000001046 20 6 -0.000000189 0.000001158 0.000000744 21 6 -0.000000363 0.000000541 -0.000000501 22 6 0.000000091 -0.000000082 -0.000000180 23 6 0.000000286 -0.000000876 -0.000000867 24 6 0.000000063 -0.000001134 -0.000000232 25 6 0.000000272 -0.000001688 -0.000000044 26 6 0.000000420 -0.000002162 -0.000000349 27 6 0.000000469 -0.000002649 -0.000000032 28 6 0.000000377 -0.000002917 0.000000441 29 6 0.000000267 -0.000002269 0.000000766 30 6 0.000000212 -0.000001742 0.000000537 31 6 0.000000459 -0.000003231 0.000000697 32 1 -0.000000304 0.000002927 -0.000001006 33 1 -0.000000440 0.000002145 0.000000255 34 1 -0.000000097 0.000000828 -0.000000383 35 1 -0.000000299 0.000000879 0.000001445 36 1 -0.000000034 0.000000123 0.000000320 37 1 0.000000339 -0.000001143 -0.000001064 38 1 0.000000429 -0.000002068 -0.000000747 39 1 0.000000560 -0.000003061 -0.000000327 40 1 0.000000230 -0.000002405 0.000001183 41 1 0.000000108 -0.000001423 0.000000776 42 1 -0.000000203 0.000001066 0.000000013 43 1 -0.000000026 0.000001089 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003847 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000051 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 32 DE= 1.64D-11 DEPred=-4.57D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 2.63D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00104 0.00227 0.00723 0.00813 Eigenvalues --- 0.01234 0.01526 0.01611 0.01700 0.01744 Eigenvalues --- 0.01798 0.01866 0.01918 0.01939 0.02090 Eigenvalues --- 0.02102 0.02144 0.02145 0.02157 0.02183 Eigenvalues --- 0.02192 0.02206 0.02220 0.02258 0.02421 Eigenvalues --- 0.02490 0.02542 0.02558 0.02588 0.02624 Eigenvalues --- 0.03007 0.03401 0.04298 0.04625 0.05795 Eigenvalues --- 0.05826 0.06021 0.06446 0.06682 0.06775 Eigenvalues --- 0.07962 0.08448 0.09076 0.09513 0.12192 Eigenvalues --- 0.12913 0.13529 0.15777 0.15837 0.15956 Eigenvalues --- 0.15967 0.15999 0.16003 0.16007 0.16083 Eigenvalues --- 0.16281 0.16694 0.17921 0.19456 0.20845 Eigenvalues --- 0.21960 0.22332 0.22527 0.22826 0.23712 Eigenvalues --- 0.23770 0.24127 0.24295 0.24604 0.24959 Eigenvalues --- 0.25106 0.25443 0.26019 0.26678 0.27776 Eigenvalues --- 0.28435 0.29666 0.30744 0.31399 0.32151 Eigenvalues --- 0.32567 0.33434 0.34209 0.34592 0.34842 Eigenvalues --- 0.34980 0.35098 0.35238 0.35295 0.35377 Eigenvalues --- 0.35420 0.35448 0.35546 0.35700 0.35920 Eigenvalues --- 0.36006 0.36039 0.36965 0.39932 0.41970 Eigenvalues --- 0.42497 0.43290 0.45355 0.45763 0.46209 Eigenvalues --- 0.46478 0.47654 0.48050 0.48882 0.49203 Eigenvalues --- 0.50510 0.50783 0.51926 0.52125 0.53605 Eigenvalues --- 0.54783 0.55440 0.56751 0.58578 0.61169 Eigenvalues --- 0.64380 0.66675 1.29532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.72328891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42156 0.57844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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0.00002 0.07753 D54 3.07447 -0.00000 0.00000 0.00001 0.00001 3.07448 D55 -2.46940 0.00000 0.00000 0.00002 0.00002 -2.46938 D56 0.52756 -0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24706 0.00000 0.00000 0.00002 0.00002 1.24708 D58 -2.03916 0.00000 0.00000 0.00001 0.00001 -2.03915 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51822 0.00000 0.00000 0.00001 0.00001 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 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-0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 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 0.000012 0.000004 NO Predicted change in Energy=-3.293023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612484 5.315364 7.281421 2 9 0 -1.115675 7.945814 3.831388 3 9 0 3.888854 9.618384 3.864467 4 8 0 3.105092 5.629126 4.901132 5 1 0 3.257145 5.388173 3.965627 6 7 0 5.277064 7.434510 0.956561 7 7 0 4.369518 6.034429 2.467809 8 7 0 4.958082 7.079221 3.088882 9 7 0 2.047212 7.544764 8.477736 10 7 0 -0.367753 9.397639 15.460557 11 6 0 4.583853 6.293980 1.190471 12 6 0 5.490528 7.902968 2.173891 13 6 0 4.934248 7.174468 4.540272 14 6 0 3.530661 6.931662 5.060426 15 6 0 2.415904 8.011406 4.920373 16 6 0 1.057800 7.521390 4.582107 17 6 0 0.114236 8.377790 4.147400 18 6 0 0.348407 9.808789 4.259125 19 6 0 1.637502 10.186842 4.203025 20 6 0 2.661778 9.350705 4.358441 21 6 0 3.062557 7.583971 6.292785 22 6 0 2.279400 6.924842 7.358514 23 6 0 0.980504 5.534066 8.859929 24 6 0 1.311179 6.769198 9.346575 25 6 0 0.950136 7.317847 10.667411 26 6 0 0.332464 6.522208 11.641494 27 6 0 -0.010129 7.052475 12.875017 28 6 0 0.268340 8.396467 13.151351 29 6 0 0.890049 9.200416 12.190003 30 6 0 1.226958 8.659693 10.958141 31 6 0 -0.084011 8.951156 14.430552 32 1 0 4.227313 5.638171 0.409539 33 1 0 6.007556 8.813866 2.438666 34 1 0 0.825964 6.470188 4.700500 35 1 0 -0.477032 10.446116 4.570815 36 1 0 3.689896 8.376068 6.689435 37 1 0 0.405180 4.750909 9.331416 38 1 0 0.122568 5.476853 11.442788 39 1 0 -0.487325 6.433512 13.626277 40 1 0 1.103957 10.240043 12.411322 41 1 0 1.708188 9.272572 10.205389 42 1 0 5.317381 8.152121 4.821915 43 1 0 5.576969 6.395820 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124924 0.000000 3 F 5.947555 5.276732 0.000000 4 O 2.827030 4.932167 4.195609 0.000000 5 H 3.701986 5.067653 4.278314 0.977931 0.000000 6 N 7.610767 7.028028 3.892601 4.851444 4.161975 7 N 5.593671 5.966581 3.876393 2.772022 1.974456 8 N 5.646379 6.180034 2.862189 2.969949 2.553725 9 N 2.567174 5.635002 5.382732 4.192955 5.145285 10 N 9.353319 11.743285 12.354624 11.737283 12.702328 11 C 6.847364 6.495200 4.322608 4.049416 3.206576 12 C 6.915329 6.811098 2.892414 4.277675 3.810841 13 C 4.690872 6.139956 2.742678 2.421593 2.516693 14 C 3.350320 4.911973 2.962616 1.379523 1.912003 15 C 3.672693 3.696247 2.422167 2.480042 2.915575 16 C 3.529947 2.338313 3.595450 2.806038 3.125346 17 C 4.630906 1.341323 3.983323 4.131402 4.341512 18 C 5.560849 2.407732 3.567460 5.047878 5.299882 19 C 5.762677 3.569357 2.346562 4.838796 5.070190 20 C 5.092034 4.064562 1.349584 3.786977 4.026218 21 C 2.868221 4.862821 3.273886 2.399984 3.205473 22 C 1.743887 5.000953 4.696155 2.898167 3.850847 23 C 1.714327 5.957912 7.077767 4.493883 5.399868 24 C 2.543477 6.139326 6.694459 4.927459 5.886308 25 C 3.989182 7.168900 7.759419 6.383227 7.345737 26 C 4.701613 8.069790 9.094854 7.342857 8.292089 27 C 6.077725 9.154643 10.147707 8.678327 9.634428 28 C 6.764318 9.432937 10.042282 9.152675 10.117328 29 C 6.301565 8.686967 8.859012 8.413571 9.368923 30 C 4.985121 7.535792 7.637080 7.028448 7.982465 31 C 8.197997 10.696602 11.308006 10.583766 11.548715 32 H 7.359640 6.751430 5.281399 4.629673 3.694521 33 H 7.416768 7.309830 2.677509 4.962923 4.650994 34 H 2.934858 2.588974 4.471173 2.437635 2.760695 35 H 6.167502 2.684423 4.499448 6.011998 6.316100 36 H 3.746197 5.607768 3.092471 3.329522 4.066193 37 H 2.445132 6.539933 8.106530 5.261958 6.109951 38 H 4.422997 8.097062 9.421684 7.191098 8.108105 39 H 6.776183 9.930848 11.161868 9.469987 10.413547 40 H 7.129302 9.154535 9.010596 9.037038 9.975301 41 H 4.921203 7.096645 6.714327 6.584921 7.511489 42 H 5.274715 6.512136 2.259939 3.356486 3.552071 43 H 4.719456 6.961885 3.799336 2.588719 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186096 6.617661 6.142446 0.000000 10 N 15.687056 14.232513 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420326 12 C 1.321707 2.198747 1.341367 7.191884 14.597568 13 C 3.609450 2.431812 1.454708 4.896501 12.341245 14 C 4.488260 2.868862 2.438502 3.775516 11.377232 15 C 4.922484 3.706766 3.268944 3.606733 10.989352 16 C 5.563660 4.201046 4.199695 4.019379 11.130732 17 C 6.142151 5.140019 5.125386 4.814784 11.369254 18 C 6.390288 5.798616 5.483531 5.080200 11.231830 19 C 5.600113 5.264733 4.682400 5.041983 11.461933 20 C 4.699395 4.181932 3.470509 4.539571 11.508138 21 C 5.779417 4.328934 3.756698 2.409663 9.955123 22 C 7.087365 5.392626 5.042710 1.300336 8.874979 23 C 9.194310 7.252239 7.177299 2.307995 7.766162 24 C 9.303935 7.563778 7.249465 1.377726 6.863548 25 C 10.631863 8.976236 8.576403 2.459623 5.388563 26 C 11.808859 10.034552 9.739291 3.741035 4.831527 27 C 13.044153 11.337005 10.975075 4.879659 3.508947 28 C 13.218380 11.684903 11.179540 5.072718 2.596034 29 C 12.188295 10.800520 10.192094 4.226244 3.509627 30 C 10.859835 9.426209 8.851238 2.840474 4.833158 31 C 14.580458 13.093832 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572266 16.179660 33 H 2.152411 3.226342 2.129124 7.332484 14.510514 34 H 5.895700 4.210887 4.476900 4.112624 11.214890 35 H 7.432511 6.882926 6.562970 5.482124 10.940646 36 H 6.022580 4.875170 4.031637 2.566612 9.718060 37 H 10.053614 8.029477 8.069646 3.351218 7.730194 38 H 11.847455 9.944733 9.784555 4.095368 5.635197 39 H 13.955353 12.176190 11.878809 5.845189 3.487826 40 H 12.509891 11.279385 10.571327 4.860798 3.489042 41 H 10.082468 8.799909 8.125102 2.466788 5.651722 42 H 3.931609 3.305280 2.069690 4.942460 12.126531 43 H 4.146899 2.792817 2.085988 5.114033 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621684 1.516433 0.000000 15 C 4.643460 4.124104 2.680857 1.558251 0.000000 16 C 5.044084 5.059070 3.892166 2.586815 1.482899 17 C 5.750058 5.746713 4.983457 3.820584 2.455484 18 C 6.301549 5.867006 5.296096 4.364251 2.818223 19 C 5.736797 4.917242 4.478466 3.862044 2.419301 20 C 4.803538 3.856168 3.151696 2.664491 1.473073 21 C 5.478323 4.791878 2.596578 1.470829 1.576190 22 C 6.614623 6.176438 3.879821 2.616659 2.672786 23 C 8.507772 8.405660 6.081319 4.784642 4.870081 24 C 8.801037 8.378532 6.032530 4.829448 4.728082 25 C 10.201206 9.648700 7.309962 6.184378 5.971428 26 C 11.284958 10.869574 8.487003 7.328477 7.192489 27 C 12.578099 12.062117 9.691734 8.580187 8.371472 28 C 12.888241 12.166324 9.869887 8.845986 8.515240 29 C 11.961658 11.098211 8.886979 7.934164 7.522599 30 C 10.595882 9.793554 7.559030 6.563244 6.187771 31 C 14.288081 13.505551 11.231971 10.244192 9.878067 32 H 1.080307 3.136551 4.463511 4.877417 5.409351 33 H 3.151943 1.080351 2.873389 4.068332 4.438781 34 H 5.145200 5.494977 4.171293 2.767290 2.225221 35 H 7.367463 6.915534 6.323493 5.352823 3.797247 36 H 5.947508 4.884285 2.758833 2.182965 2.210342 37 H 9.279944 9.328794 7.024326 5.724131 5.842187 38 H 11.210743 10.982417 8.583641 7.380116 7.363779 39 H 13.430770 13.001969 10.606506 9.474501 9.311888 40 H 12.393086 11.380199 9.274821 8.418429 7.924793 41 H 9.920192 8.982588 6.848581 5.939016 5.479306 42 H 4.144651 2.665350 1.087161 2.176872 2.906555 43 H 3.899539 3.168860 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753977 2.365608 1.344558 0.000000 20 C 2.443188 2.735155 2.360379 1.331322 0.000000 21 C 2.636169 3.731679 4.056132 3.629437 2.650219 22 C 3.091377 4.136453 4.653181 4.583643 3.877042 23 C 4.717541 5.571815 6.311910 6.615642 6.136514 24 C 4.830129 5.572402 6.004015 6.184083 5.776658 25 C 6.089659 6.658285 6.901667 7.105764 6.845826 26 C 7.166549 7.723488 8.080919 8.394253 8.152850 27 C 8.374527 8.828546 9.053144 9.367090 9.216995 28 C 8.649911 9.005290 9.004041 9.227816 9.162662 29 C 7.792776 8.121704 7.972599 8.082298 8.030876 30 C 6.479055 6.906795 6.853400 6.937746 6.789127 31 C 10.016977 10.301032 10.216675 10.444751 10.447316 32 H 5.568003 6.196332 6.874539 6.464370 5.641600 33 H 5.546614 6.151517 6.027430 4.908706 3.894607 34 H 1.082955 2.109839 3.401342 3.836612 3.432870 35 H 3.303007 2.192453 1.088433 2.161885 3.331240 36 H 3.478396 4.387173 4.373173 3.697763 2.727723 37 H 5.536914 6.333477 7.163345 7.574191 7.140087 38 H 7.219677 7.850999 8.391763 8.768876 8.464177 39 H 9.239476 9.694907 9.991721 10.363400 10.213699 40 H 8.287932 8.528772 8.198485 8.225791 8.250249 41 H 5.925449 6.327761 6.123283 6.072006 5.924714 42 H 4.312698 5.251534 5.268015 4.250249 2.950193 43 H 4.672541 5.867713 6.283113 5.519450 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305187 7.330631 9.053271 9.468563 10.898860 33 H 5.003988 6.455421 8.789821 8.599758 9.773834 34 H 2.962809 3.063369 4.266270 4.680903 6.028099 35 H 4.866801 5.269588 6.682002 6.286916 6.999383 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471483 3.734008 4.039333 2.676202 2.146871 42 H 2.751451 4.143654 6.478292 6.199571 7.344294 43 H 3.083851 4.111743 6.089263 6.130084 7.404839 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455806 3.723067 32 H 11.920914 13.241764 13.624811 12.751717 11.375620 33 H 11.052168 12.175075 12.160364 11.019387 9.770330 34 H 6.958711 8.237769 8.685528 7.971883 6.641747 35 H 8.126921 8.983016 8.853375 7.840454 6.847834 36 H 6.263548 7.328267 7.311896 6.226953 4.936431 37 H 2.911916 4.245797 5.282114 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408342 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718231 9.743307 8.659614 7.392053 43 H 8.494848 9.710483 9.964009 9.061188 7.747564 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082518 5.538391 6.120263 0.000000 35 H 9.980170 7.909704 7.018560 4.186003 0.000000 36 H 8.631221 6.871827 4.861302 3.973707 5.112430 37 H 6.624392 9.746580 9.767510 4.957657 7.475092 38 H 4.586959 11.773170 11.262458 6.851272 8.501594 39 H 2.673584 14.054984 13.153411 9.021950 9.904671 40 H 2.673909 13.227826 11.204157 8.587541 8.000972 41 H 4.600791 10.747723 8.889149 6.239830 6.156365 42 H 11.051669 5.193964 2.567903 4.797548 6.237042 43 H 11.325491 4.806537 3.519908 4.758671 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612536 2.250501 0.000000 39 H 8.327213 4.698250 2.460649 0.000000 40 H 6.549921 6.332828 4.958746 4.300927 0.000000 41 H 4.134346 4.786136 4.295675 4.958126 2.483392 42 H 2.487266 7.485557 8.830577 10.684803 8.928127 43 H 3.236230 6.968639 8.521785 10.577358 9.503013 41 42 43 41 H 0.000000 42 H 6.577498 0.000000 43 H 7.124374 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327345425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000009 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2724 1747. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3003 2910. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000126 -0.000000183 -0.000000966 2 9 -0.000000234 0.000001066 0.000000338 3 9 -0.000000215 0.000001405 0.000000810 4 8 -0.000000031 0.000001124 -0.000000940 5 1 -0.000000051 0.000001162 -0.000001108 6 7 -0.000000381 0.000002682 -0.000000300 7 7 -0.000000163 0.000002092 -0.000000809 8 7 -0.000000248 0.000001873 -0.000000281 9 7 -0.000000077 -0.000000692 -0.000000174 10 7 0.000000510 -0.000003843 0.000000863 11 6 -0.000000557 0.000002477 -0.000000714 12 6 -0.000000246 0.000002156 0.000000055 13 6 -0.000000223 0.000001188 -0.000000375 14 6 0.000000108 0.000000817 -0.000000368 15 6 -0.000000257 0.000000902 0.000000006 16 6 -0.000000098 0.000000894 0.000000111 17 6 -0.000000306 0.000001390 0.000000505 18 6 -0.000000304 0.000000441 0.000001103 19 6 -0.000000165 0.000001514 0.000000982 20 6 -0.000000520 0.000001008 0.000000806 21 6 -0.000000226 0.000000239 0.000000013 22 6 0.000000258 -0.000000186 -0.000000113 23 6 0.000000344 -0.000000836 -0.000000825 24 6 0.000000279 -0.000001104 -0.000000266 25 6 0.000000311 -0.000001646 0.000000003 26 6 0.000000418 -0.000002045 -0.000000384 27 6 0.000000505 -0.000002450 -0.000000052 28 6 0.000000360 -0.000002897 0.000000467 29 6 0.000000190 -0.000002417 0.000000918 30 6 0.000000224 -0.000001908 0.000000473 31 6 0.000000435 -0.000003271 0.000000811 32 1 -0.000000354 0.000002939 -0.000001071 33 1 -0.000000417 0.000002203 0.000000232 34 1 -0.000000109 0.000000852 -0.000000363 35 1 -0.000000322 0.000000940 0.000001417 36 1 -0.000000049 0.000000243 0.000000232 37 1 0.000000332 -0.000001184 -0.000001082 38 1 0.000000418 -0.000002109 -0.000000777 39 1 0.000000552 -0.000003046 -0.000000310 40 1 0.000000219 -0.000002408 0.000001192 41 1 0.000000138 -0.000001417 0.000000714 42 1 -0.000000143 0.000001071 0.000000014 43 1 -0.000000033 0.000000962 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001126 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 0.000000076 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 33 DE= -9.09D-13 DEPred=-3.29D-12 R= 2.76D-01 Trust test= 2.76D-01 RLast= 6.50D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00138 0.00227 0.00740 0.00777 Eigenvalues --- 0.01236 0.01519 0.01616 0.01723 0.01743 Eigenvalues --- 0.01798 0.01872 0.01920 0.01952 0.02093 Eigenvalues --- 0.02103 0.02143 0.02148 0.02160 0.02183 Eigenvalues --- 0.02193 0.02207 0.02221 0.02259 0.02420 Eigenvalues --- 0.02499 0.02555 0.02568 0.02581 0.02617 Eigenvalues --- 0.02935 0.03408 0.04382 0.04654 0.05795 Eigenvalues --- 0.05827 0.06024 0.06557 0.06700 0.06769 Eigenvalues --- 0.07940 0.08515 0.09130 0.10320 0.12510 Eigenvalues --- 0.12940 0.13763 0.15779 0.15802 0.15965 Eigenvalues --- 0.15985 0.16000 0.16005 0.16010 0.16085 Eigenvalues --- 0.16329 0.16815 0.17959 0.19431 0.20905 Eigenvalues --- 0.21916 0.22348 0.22436 0.22805 0.23707 Eigenvalues --- 0.23768 0.24151 0.24306 0.24604 0.24967 Eigenvalues --- 0.25131 0.25509 0.26014 0.26667 0.27821 Eigenvalues --- 0.28396 0.29753 0.30672 0.31437 0.32037 Eigenvalues --- 0.32641 0.33425 0.34263 0.34629 0.34817 Eigenvalues --- 0.34979 0.35085 0.35230 0.35295 0.35379 Eigenvalues --- 0.35417 0.35447 0.35541 0.35706 0.35925 Eigenvalues --- 0.36010 0.36046 0.36913 0.39857 0.41945 Eigenvalues --- 0.42491 0.43003 0.45221 0.45766 0.46223 Eigenvalues --- 0.46501 0.47705 0.48180 0.48821 0.49320 Eigenvalues --- 0.50553 0.50878 0.51868 0.51982 0.53764 Eigenvalues --- 0.54417 0.55449 0.56764 0.58559 0.61167 Eigenvalues --- 0.64373 0.66837 1.29510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.43352025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67274 0.32726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00001 0.00001 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51583 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 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0.00002 -0.86948 D37 2.90951 0.00000 0.00000 0.00002 0.00002 2.90953 D38 1.60588 0.00000 0.00000 0.00002 0.00002 1.60590 D39 -0.04160 -0.00000 -0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 -0.00000 0.00000 0.00000 -2.56116 D41 2.45296 -0.00000 -0.00000 -0.00001 -0.00001 2.45295 D42 -0.06660 -0.00000 -0.00000 -0.00000 -0.00001 -0.06661 D43 0.07397 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66664 0.00000 0.00000 0.00000 0.00001 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 0.00000 0.19909 D47 -2.87811 0.00000 0.00000 0.00002 0.00003 -2.87808 D48 0.27820 0.00000 0.00000 0.00002 0.00003 0.27822 D49 -0.28933 0.00000 0.00000 0.00002 0.00002 -0.28931 D50 2.86698 0.00000 0.00000 0.00002 0.00002 2.86699 D51 2.28818 0.00000 0.00000 0.00003 0.00003 2.28821 D52 -0.83870 0.00000 0.00000 0.00003 0.00003 -0.83867 D53 0.07753 -0.00000 -0.00001 -0.00004 -0.00004 0.07748 D54 3.07448 -0.00000 -0.00000 -0.00003 -0.00003 3.07445 D55 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2.64564 D73 2.73690 0.00000 0.00000 0.00002 0.00002 2.73692 D74 -0.25401 0.00000 0.00000 0.00001 0.00001 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12653 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00204 D77 1.19189 0.00000 0.00000 0.00001 0.00002 1.19190 D78 -1.96273 0.00000 0.00000 0.00001 0.00001 -1.96271 D79 -2.74184 0.00000 0.00000 0.00001 0.00001 -2.74183 D80 0.38673 0.00000 0.00000 0.00001 0.00001 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 0.00000 0.00001 -3.12682 D84 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01770 0.00000 -0.00000 0.00004 0.00004 -3.01766 D86 0.12480 0.00000 -0.00000 0.00004 0.00004 0.12483 D87 0.13201 0.00000 -0.00000 0.00004 0.00004 0.13205 D88 -3.00869 0.00000 -0.00000 0.00004 0.00004 -3.00865 D89 -3.13357 0.00000 -0.00000 0.00000 0.00000 -3.13357 D90 0.01696 0.00000 -0.00000 0.00000 0.00000 0.01696 D91 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000039 0.000004 NO Predicted change in Energy=-2.889975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612497 5.315352 7.281434 2 9 0 -1.115648 7.945821 3.831357 3 9 0 3.888897 9.618381 3.864530 4 8 0 3.105084 5.629119 4.901134 5 1 0 3.257122 5.388173 3.965623 6 7 0 5.277032 7.434538 0.956562 7 7 0 4.369469 6.034454 2.467796 8 7 0 4.958068 7.079219 3.088880 9 7 0 2.047217 7.544756 8.477743 10 7 0 -0.367780 9.397652 15.460547 11 6 0 4.583794 6.294022 1.190460 12 6 0 5.490523 7.902969 2.173897 13 6 0 4.934253 7.174441 4.540272 14 6 0 3.530667 6.931649 5.060434 15 6 0 2.415916 8.011405 4.920387 16 6 0 1.057813 7.521395 4.582113 17 6 0 0.114261 8.377795 4.147379 18 6 0 0.348439 9.808792 4.259089 19 6 0 1.637536 10.186846 4.203011 20 6 0 2.661803 9.350702 4.358459 21 6 0 3.062570 7.583957 6.292795 22 6 0 2.279410 6.924832 7.358523 23 6 0 0.980514 5.534058 8.859940 24 6 0 1.311185 6.769191 9.346583 25 6 0 0.950138 7.317844 10.667416 26 6 0 0.332508 6.522195 11.641517 27 6 0 -0.010092 7.052465 12.875036 28 6 0 0.268326 8.396472 13.151348 29 6 0 0.889994 9.200432 12.189982 30 6 0 1.226912 8.659704 10.958124 31 6 0 -0.084032 8.951166 14.430545 32 1 0 4.227227 5.638237 0.409519 33 1 0 6.007578 8.813849 2.438681 34 1 0 0.825966 6.470197 4.700520 35 1 0 -0.477006 10.446127 4.570750 36 1 0 3.689914 8.376050 6.689444 37 1 0 0.405187 4.750902 9.331427 38 1 0 0.122653 5.476828 11.442828 39 1 0 -0.487255 6.433494 13.626311 40 1 0 1.103864 10.240071 12.411284 41 1 0 1.708109 9.272592 10.205359 42 1 0 5.317407 8.152081 4.821929 43 1 0 5.576962 6.395773 4.960034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124956 0.000000 3 F 5.947545 5.276745 0.000000 4 O 2.827029 4.932151 4.195608 0.000000 5 H 3.701985 5.067613 4.278320 0.977931 0.000000 6 N 7.610766 7.027959 3.892604 4.851447 4.161982 7 N 5.593667 5.966501 3.876383 2.772021 1.974457 8 N 5.646378 6.179992 2.862185 2.969950 2.553729 9 N 2.567174 5.635022 5.382698 4.192956 5.145283 10 N 9.353318 11.743304 12.354579 11.737284 12.702327 11 C 6.847362 6.495108 4.322603 4.049418 3.206580 12 C 6.915329 6.811058 2.892419 4.277679 3.810848 13 C 4.690868 6.139942 2.742670 2.421591 2.516693 14 C 3.350318 4.911967 2.962608 1.379523 1.912003 15 C 3.672700 3.696245 2.422164 2.480043 2.915570 16 C 3.529962 2.338312 3.595458 2.806030 3.125325 17 C 4.630936 1.341323 3.983332 4.131391 4.341480 18 C 5.560883 2.407730 3.567462 5.047870 5.299852 19 C 5.762705 3.569362 2.346561 4.838797 5.070175 20 C 5.092041 4.064562 1.349585 3.786975 4.026209 21 C 2.868220 4.862831 3.273861 2.399984 3.205471 22 C 1.743887 5.000974 4.696131 2.898167 3.850845 23 C 1.714327 5.957949 7.077748 4.493883 5.399867 24 C 2.543477 6.139356 6.694429 4.927459 5.886306 25 C 3.989182 7.168928 7.759384 6.383228 7.345736 26 C 4.701613 8.069850 9.094823 7.342856 8.292087 27 C 6.077725 9.154696 10.147672 8.678327 9.634427 28 C 6.764317 9.432959 10.042240 9.152676 10.117327 29 C 6.301564 8.686960 8.858965 8.413574 9.368922 30 C 4.985120 7.535783 7.637035 7.028450 7.982464 31 C 8.197996 10.696622 11.307962 10.583767 11.548714 32 H 7.359639 6.751313 5.281394 4.629675 3.694525 33 H 7.416770 7.309813 2.677522 4.962928 4.651001 34 H 2.934862 2.588972 4.471185 2.437629 2.760682 35 H 6.167551 2.684417 4.499447 6.011995 6.316073 36 H 3.746196 5.607779 3.092430 3.329522 4.066192 37 H 2.445133 6.539971 8.106513 5.261959 6.109951 38 H 4.422998 8.097148 9.421659 7.191095 8.108103 39 H 6.776184 9.930918 11.161836 9.469986 10.413546 40 H 7.129300 9.154505 9.010544 9.037041 9.975300 41 H 4.921201 7.096606 6.714277 6.584925 7.511487 42 H 5.274709 6.512141 2.259931 3.356485 3.552073 43 H 4.719448 6.961867 3.799328 2.588708 2.717677 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186086 6.617653 6.142444 0.000000 10 N 15.687042 14.232505 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816844 15.420311 12 C 1.321707 2.198747 1.341367 7.191880 14.597564 13 C 3.609449 2.431812 1.454707 4.896507 12.341257 14 C 4.488257 2.868854 2.438499 3.775516 11.377232 15 C 4.922465 3.706738 3.268933 3.606727 10.989341 16 C 5.563629 4.200999 4.199673 4.019378 11.130723 17 C 6.142088 5.139945 5.125347 4.814803 11.369268 18 C 6.390211 5.798538 5.483488 5.080231 11.231859 19 C 5.600050 5.264674 4.682368 5.042004 11.461947 20 C 4.699363 4.181893 3.470490 4.539566 11.508125 21 C 5.779407 4.328922 3.756693 2.409663 9.955123 22 C 7.087358 5.392618 5.042707 1.300335 8.874979 23 C 9.194307 7.252236 7.177298 2.307995 7.766161 24 C 9.303928 7.563772 7.249463 1.377726 6.863548 25 C 10.631854 8.976229 8.576401 2.459623 5.388563 26 C 11.808850 10.034545 9.739286 3.741033 4.831527 27 C 13.044143 11.336999 10.975071 4.879658 3.508947 28 C 13.218368 11.684896 11.179540 5.072718 2.596034 29 C 12.188282 10.800513 10.192097 4.226246 3.509627 30 C 10.859823 9.426202 8.851241 2.840476 4.833158 31 C 14.580445 13.093824 12.552303 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572251 16.179640 33 H 2.152411 3.226342 2.129125 7.332483 14.510513 34 H 5.895690 4.210860 4.476892 4.112608 11.214865 35 H 7.432427 6.882847 6.562929 5.482176 10.940700 36 H 6.022568 4.875160 4.031631 2.566615 9.718065 37 H 10.053613 8.029475 8.069646 3.351218 7.730192 38 H 11.847448 9.944727 9.784546 4.095364 5.635198 39 H 13.955344 12.176184 11.878803 5.845187 3.487826 40 H 12.509876 11.279377 10.571333 4.860800 3.489042 41 H 10.082454 8.799901 8.125108 2.466793 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126541 43 H 4.146899 2.792819 2.085988 5.114053 12.434308 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061077 3.621684 1.516433 0.000000 15 C 4.643432 4.124097 2.680861 1.558254 0.000000 16 C 5.044036 5.059054 3.892160 2.586812 1.482897 17 C 5.749975 5.746676 4.983447 3.820580 2.455483 18 C 6.301455 5.866960 5.296089 4.364251 2.818222 19 C 5.736723 4.917205 4.478467 3.862049 2.419307 20 C 4.803495 3.856151 3.151697 2.664491 1.473072 21 C 5.478310 4.791873 2.596582 1.470827 1.576191 22 C 6.614614 6.176435 3.879824 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870084 24 C 8.801029 8.378529 6.032534 4.829447 4.728080 25 C 10.201195 9.648696 7.309968 6.184377 5.971422 26 C 11.284950 10.869567 8.486999 7.328474 7.192491 27 C 12.578090 12.062110 9.691734 8.580185 8.371471 28 C 12.888228 12.166319 9.869897 8.845986 8.515230 29 C 11.961642 11.098209 8.886998 7.934166 7.522582 30 C 10.595866 9.793553 7.559048 6.563247 6.187754 31 C 14.288067 13.505547 11.231982 10.244192 9.878056 32 H 1.080307 3.136552 4.463511 4.877409 5.409316 33 H 3.151943 1.080351 2.873390 4.068335 4.438785 34 H 5.145176 5.494975 4.171290 2.767288 2.225220 35 H 7.367363 6.915487 6.323494 5.352830 3.797250 36 H 5.947495 4.884277 2.758837 2.182963 2.210340 37 H 9.279943 9.328795 7.024326 5.724130 5.842191 38 H 11.210738 10.982407 8.583627 7.380109 7.363788 39 H 13.430763 13.001960 10.606500 9.474497 9.311891 40 H 12.393067 11.380198 9.274847 8.418433 7.924770 41 H 9.920174 8.982589 6.848609 5.939022 5.479280 42 H 4.144652 2.665352 1.087160 2.176874 2.906568 43 H 3.899541 3.168859 1.093435 2.117680 3.550219 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454328 0.000000 19 C 2.753984 2.365614 1.344560 0.000000 20 C 2.443189 2.735155 2.360376 1.331324 0.000000 21 C 2.636171 3.731690 4.056151 3.629456 2.650219 22 C 3.091382 4.136474 4.653211 4.583666 3.877042 23 C 4.717552 5.571847 6.311950 6.615672 6.136517 24 C 4.830133 5.572428 6.004053 6.184109 5.776655 25 C 6.089659 6.658309 6.901704 7.105788 6.845820 26 C 7.166565 7.723535 8.080979 8.394292 8.152853 27 C 8.374538 8.828588 9.053200 9.367125 9.216995 28 C 8.649904 9.005307 9.004074 9.227834 9.162652 29 C 7.792754 8.121697 7.972607 8.082298 8.030856 30 C 6.479032 6.906788 6.853407 6.937746 6.789107 31 C 10.016969 10.301047 10.216705 10.444766 10.447303 32 H 5.567945 6.196230 6.874425 6.464281 5.641549 33 H 5.546612 6.151501 6.027408 4.908690 3.894607 34 H 1.082955 2.109839 3.401340 3.836619 3.432873 35 H 3.303007 2.192450 1.088433 2.161885 3.331237 36 H 3.478396 4.387185 4.373195 3.697782 2.727719 37 H 5.536925 6.333510 7.163386 7.574221 7.140091 38 H 7.219708 7.851068 8.391842 8.768928 8.464188 39 H 9.239496 9.694962 9.991790 10.363444 10.213704 40 H 8.287897 8.528746 8.198473 8.225775 8.250221 41 H 5.925409 6.327727 6.123262 6.071986 5.924683 42 H 4.312705 5.251542 5.268029 4.250268 2.950209 43 H 4.672532 5.867701 6.283111 5.519456 4.194241 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207380 4.267533 2.792530 29 C 6.489214 5.518318 4.953754 3.764739 2.421975 30 C 5.127589 4.132150 3.772632 2.485600 1.400608 31 C 8.831383 7.726925 6.621293 5.705639 4.230648 32 H 6.305172 7.330619 9.053266 9.468551 10.898846 33 H 5.003988 6.455421 8.789822 8.599758 9.773833 34 H 2.962802 3.063360 4.266265 4.680890 6.028082 35 H 4.866832 5.269633 6.682061 6.286976 6.999445 36 H 1.085497 2.131484 4.486516 3.911615 4.944738 37 H 4.931650 3.482964 1.080108 2.212364 2.944662 38 H 6.293325 4.840440 2.722225 2.734420 2.162253 39 H 8.228322 6.868844 5.067703 4.654369 3.406352 40 H 6.951789 6.156550 5.896933 4.634909 3.406481 41 H 4.471488 3.734010 4.039329 2.676202 2.146871 42 H 2.751455 4.143655 6.478289 6.199572 7.344298 43 H 3.083862 4.111752 6.089266 6.130099 7.404859 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920906 13.241753 13.624793 12.751693 11.375598 33 H 11.052162 12.175070 12.160364 11.019391 9.770334 34 H 6.958710 8.237763 8.685505 7.971846 6.641710 35 H 8.127011 8.983102 8.853433 7.840482 6.847860 36 H 6.263544 7.328265 7.311900 6.226964 4.936443 37 H 2.911920 4.245799 5.282113 5.310810 4.312785 38 H 1.084578 2.133419 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603054 9.718227 9.743314 8.659633 7.392072 43 H 8.494851 9.710493 9.964038 9.061233 7.747607 31 32 33 34 35 31 C 0.000000 32 H 15.038338 0.000000 33 H 13.451073 4.167933 0.000000 34 H 10.082494 5.538359 6.120271 0.000000 35 H 9.980225 7.909580 7.018538 4.186000 0.000000 36 H 8.631226 6.871811 4.861298 3.973700 5.112466 37 H 6.624391 9.746579 9.767511 4.957654 7.475152 38 H 4.586960 11.773168 11.262447 6.851288 8.501705 39 H 2.673584 14.054976 13.153403 9.021953 9.904773 40 H 2.673908 13.227798 11.204165 8.587494 8.000974 41 H 4.600791 10.747696 8.889159 6.239779 6.156357 42 H 11.051678 5.193964 2.567906 4.797554 6.237064 43 H 11.325523 4.806540 3.519907 4.758661 7.294343 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612526 2.250513 0.000000 39 H 8.327207 4.698255 2.460650 0.000000 40 H 6.549937 6.332823 4.958746 4.300927 0.000000 41 H 4.134367 4.786130 4.295675 4.958126 2.483392 42 H 2.487270 7.485553 8.830558 10.684792 8.928155 43 H 3.236249 6.968640 8.521770 10.577358 9.503071 41 42 43 41 H 0.000000 42 H 6.577530 0.000000 43 H 7.124433 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270217 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7337561235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000000 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2934 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2740 1274. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 -0.000000010 -0.000000288 -0.000000981 2 9 -0.000000255 0.000001103 0.000000350 3 9 -0.000000374 0.000001314 0.000000710 4 8 0.000000015 0.000000983 -0.000001029 5 1 -0.000000092 0.000001334 -0.000000857 6 7 -0.000000296 0.000002894 -0.000000506 7 7 -0.000000129 0.000001874 -0.000000842 8 7 -0.000000275 0.000001895 -0.000000474 9 7 0.000000049 -0.000000602 -0.000000020 10 7 0.000000460 -0.000003769 0.000000983 11 6 -0.000000443 0.000002603 -0.000000428 12 6 -0.000000302 0.000002077 -0.000000149 13 6 -0.000000334 0.000001189 -0.000000286 14 6 -0.000000133 0.000000875 -0.000000400 15 6 0.000000107 0.000000636 0.000000318 16 6 -0.000000340 0.000001024 -0.000000028 17 6 -0.000000198 0.000000935 0.000000527 18 6 -0.000000250 0.000001321 0.000001065 19 6 -0.000000587 0.000001021 0.000001086 20 6 -0.000000115 0.000001232 0.000000834 21 6 -0.000000182 0.000000374 -0.000000195 22 6 0.000000235 -0.000000162 -0.000000206 23 6 0.000000349 -0.000000916 -0.000000892 24 6 0.000000217 -0.000001071 -0.000000241 25 6 0.000000277 -0.000001645 -0.000000035 26 6 0.000000393 -0.000002171 -0.000000435 27 6 0.000000387 -0.000002564 0.000000035 28 6 0.000000357 -0.000002818 0.000000441 29 6 0.000000286 -0.000002272 0.000000860 30 6 0.000000242 -0.000001856 0.000000498 31 6 0.000000515 -0.000003412 0.000000734 32 1 -0.000000285 0.000002904 -0.000000968 33 1 -0.000000394 0.000002138 0.000000270 34 1 -0.000000055 0.000000875 -0.000000444 35 1 -0.000000262 0.000000792 0.000001475 36 1 -0.000000077 0.000000137 0.000000256 37 1 0.000000354 -0.000001128 -0.000001086 38 1 0.000000423 -0.000002028 -0.000000760 39 1 0.000000529 -0.000003024 -0.000000329 40 1 0.000000253 -0.000002455 0.000001206 41 1 0.000000163 -0.000001443 0.000000748 42 1 -0.000000216 0.000001061 0.000000003 43 1 -0.000000006 0.000001034 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003769 RMS 0.000001125 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 0.000000062 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 34 DE= 3.37D-11 DEPred=-2.89D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00174 0.00242 0.00744 0.00895 Eigenvalues --- 0.01202 0.01523 0.01618 0.01723 0.01762 Eigenvalues --- 0.01801 0.01894 0.01917 0.02001 0.02095 Eigenvalues --- 0.02102 0.02142 0.02148 0.02181 0.02192 Eigenvalues --- 0.02201 0.02207 0.02248 0.02276 0.02419 Eigenvalues --- 0.02481 0.02529 0.02564 0.02580 0.02645 Eigenvalues --- 0.02974 0.03414 0.04540 0.04836 0.05733 Eigenvalues --- 0.05839 0.06155 0.06662 0.06757 0.06947 Eigenvalues --- 0.08122 0.08537 0.09143 0.09673 0.12275 Eigenvalues --- 0.12971 0.13886 0.15746 0.15810 0.15964 Eigenvalues --- 0.15997 0.16003 0.16006 0.16048 0.16099 Eigenvalues --- 0.16370 0.16787 0.17962 0.19662 0.20988 Eigenvalues --- 0.21936 0.22319 0.22593 0.22792 0.23722 Eigenvalues --- 0.23767 0.24120 0.24322 0.24636 0.24980 Eigenvalues --- 0.25157 0.25509 0.26088 0.27110 0.28328 Eigenvalues --- 0.28740 0.29823 0.30843 0.31437 0.31978 Eigenvalues --- 0.32733 0.33442 0.34276 0.34598 0.34854 Eigenvalues --- 0.34981 0.35092 0.35239 0.35288 0.35381 Eigenvalues --- 0.35418 0.35446 0.35555 0.35708 0.35928 Eigenvalues --- 0.36003 0.36056 0.36853 0.39929 0.41873 Eigenvalues --- 0.42468 0.42659 0.45045 0.45771 0.46435 Eigenvalues --- 0.46562 0.47697 0.48103 0.49034 0.49617 Eigenvalues --- 0.50578 0.50957 0.51965 0.52146 0.53713 Eigenvalues --- 0.54772 0.55440 0.56832 0.58602 0.61211 Eigenvalues --- 0.64380 0.67448 1.29578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.13645282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14635 0.85365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00001 0.00001 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000019 0.000004 NO Predicted change in Energy=-1.623078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612515 5.315346 7.281439 2 9 0 -1.115651 7.945810 3.831364 3 9 0 3.888888 9.618383 3.864524 4 8 0 3.105091 5.629120 4.901134 5 1 0 3.257133 5.388172 3.965625 6 7 0 5.277023 7.434540 0.956559 7 7 0 4.369474 6.034453 2.467799 8 7 0 4.958068 7.079223 3.088879 9 7 0 2.047216 7.544758 8.477741 10 7 0 -0.367785 9.397657 15.460543 11 6 0 4.583793 6.294020 1.190461 12 6 0 5.490516 7.902974 2.173893 13 6 0 4.934254 7.174449 4.540270 14 6 0 3.530670 6.931652 5.060434 15 6 0 2.415914 8.011404 4.920387 16 6 0 1.057812 7.521390 4.582116 17 6 0 0.114257 8.377787 4.147385 18 6 0 0.348431 9.808785 4.259095 19 6 0 1.637527 10.186843 4.203013 20 6 0 2.661796 9.350702 4.358458 21 6 0 3.062572 7.583959 6.292795 22 6 0 2.279416 6.924831 7.358524 23 6 0 0.980530 5.534052 8.859944 24 6 0 1.311190 6.769190 9.346583 25 6 0 0.950139 7.317844 10.667415 26 6 0 0.332476 6.522205 11.641503 27 6 0 -0.010125 7.052477 12.875021 28 6 0 0.268324 8.396474 13.151346 29 6 0 0.890023 9.200425 12.189992 30 6 0 1.226942 8.659696 10.958134 31 6 0 -0.084035 8.951169 14.430542 32 1 0 4.227227 5.638232 0.409523 33 1 0 6.007565 8.813859 2.438674 34 1 0 0.825969 6.470191 4.700522 35 1 0 -0.477015 10.446118 4.570758 36 1 0 3.689913 8.376055 6.689443 37 1 0 0.405213 4.750891 9.331434 38 1 0 0.122595 5.476845 11.442805 39 1 0 -0.487313 6.433513 13.626287 40 1 0 1.103917 10.240056 12.411302 41 1 0 1.708163 9.272576 10.205378 42 1 0 5.317404 8.152091 4.821924 43 1 0 5.576968 6.395784 4.960033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124963 0.000000 3 F 5.947546 5.276743 0.000000 4 O 2.827028 4.932153 4.195607 0.000000 5 H 3.701984 5.067620 4.278320 0.977931 0.000000 6 N 7.610762 7.027957 3.892602 4.851443 4.161978 7 N 5.593663 5.966506 3.876385 2.772018 1.974454 8 N 5.646375 6.179994 2.862185 2.969948 2.553727 9 N 2.567174 5.635015 5.382698 4.192956 5.145284 10 N 9.353320 11.743294 12.354579 11.737284 12.702327 11 C 6.847357 6.495109 4.322602 4.049413 3.206575 12 C 6.915326 6.811057 2.892417 4.277676 3.810845 13 C 4.690865 6.139943 2.742669 2.421591 2.516692 14 C 3.350317 4.911968 2.962608 1.379523 1.912004 15 C 3.672703 3.696245 2.422164 2.480043 2.915573 16 C 3.529967 2.338312 3.595457 2.806031 3.125330 17 C 4.630941 1.341323 3.983331 4.131392 4.341486 18 C 5.560887 2.407731 3.567461 5.047870 5.299858 19 C 5.762709 3.569362 2.346561 4.838798 5.070180 20 C 5.092043 4.064561 1.349585 3.786975 4.026212 21 C 2.868220 4.862831 3.273863 2.399984 3.205472 22 C 1.743887 5.000973 4.696132 2.898167 3.850845 23 C 1.714327 5.957951 7.077749 4.493882 5.399866 24 C 2.543478 6.139351 6.694430 4.927459 5.886307 25 C 3.989182 7.168920 7.759384 6.383228 7.345736 26 C 4.701614 8.069820 9.094822 7.342858 8.292089 27 C 6.077726 9.154669 10.147671 8.678329 9.634429 28 C 6.764319 9.432950 10.042241 9.152676 10.117328 29 C 6.301565 8.686970 8.858967 8.413572 9.368921 30 C 4.985121 7.535796 7.637037 7.028448 7.982463 31 C 8.197998 10.696613 11.307963 10.583768 11.548715 32 H 7.359633 6.751316 5.281393 4.629670 3.694520 33 H 7.416767 7.309809 2.677517 4.962925 4.650999 34 H 2.934868 2.588972 4.471183 2.437631 2.760687 35 H 6.167555 2.684418 4.499446 6.011996 6.316079 36 H 3.746195 5.607778 3.092432 3.329522 4.066193 37 H 2.445132 6.539978 8.106515 5.261957 6.109949 38 H 4.422998 8.097102 9.421658 7.191100 8.108107 39 H 6.776184 9.930879 11.161834 9.469989 10.413548 40 H 7.129302 9.154528 9.010547 9.037038 9.975298 41 H 4.921203 7.096639 6.714281 6.584920 7.511485 42 H 5.274707 6.512140 2.259930 3.356484 3.552072 43 H 4.719445 6.961869 3.799328 2.588709 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186084 6.617651 6.142444 0.000000 10 N 15.687040 14.232504 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816841 15.420308 12 C 1.321707 2.198747 1.341367 7.191880 14.597563 13 C 3.609449 2.431811 1.454707 4.896508 12.341257 14 C 4.488255 2.868853 2.438498 3.775516 11.377231 15 C 4.922463 3.706740 3.268934 3.606725 10.989339 16 C 5.563627 4.201002 4.199674 4.019373 11.130718 17 C 6.142087 5.139951 5.125350 4.814795 11.369258 18 C 6.390211 5.798544 5.483491 5.080223 11.231849 19 C 5.600050 5.264679 4.682370 5.041999 11.461940 20 C 4.699362 4.181897 3.470491 4.539563 11.508121 21 C 5.779405 4.328921 3.756693 2.409662 9.955122 22 C 7.087355 5.392616 5.042706 1.300335 8.874979 23 C 9.194303 7.252232 7.177295 2.307995 7.766164 24 C 9.303925 7.563770 7.249462 1.377726 6.863549 25 C 10.631851 8.976227 8.576401 2.459622 5.388564 26 C 11.808849 10.034546 9.739289 3.741035 4.831527 27 C 13.044142 11.336999 10.975074 4.879659 3.508947 28 C 13.218366 11.684894 11.179539 5.072717 2.596034 29 C 12.188278 10.800509 10.192092 4.226244 3.509628 30 C 10.859819 9.426198 8.851236 2.840473 4.833159 31 C 14.580442 13.093823 12.552303 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572248 16.179636 33 H 2.152411 3.226343 2.129125 7.332483 14.510513 34 H 5.895685 4.210861 4.476891 4.112605 11.214863 35 H 7.432427 6.882853 6.562931 5.482166 10.940686 36 H 6.022567 4.875159 4.031631 2.566616 9.718065 37 H 10.053608 8.029470 8.069642 3.351218 7.730196 38 H 11.847449 9.944729 9.784554 4.095368 5.635198 39 H 13.955343 12.176185 11.878808 5.845189 3.487826 40 H 12.509871 11.279372 10.571326 4.860798 3.489042 41 H 10.082449 8.799895 8.125099 2.466788 5.651722 42 H 3.931610 3.305279 2.069690 4.942466 12.126542 43 H 4.146900 2.792818 2.085987 5.114055 12.434309 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061075 3.621683 1.516433 0.000000 15 C 4.643431 4.124095 2.680861 1.558255 0.000000 16 C 5.044036 5.059052 3.892161 2.586813 1.482897 17 C 5.749977 5.746676 4.983448 3.820581 2.455482 18 C 6.301458 5.866960 5.296089 4.364251 2.818222 19 C 5.736726 4.917206 4.478467 3.862050 2.419307 20 C 4.803496 3.856151 3.151697 2.664491 1.473072 21 C 5.478308 4.791872 2.596581 1.470827 1.576191 22 C 6.614610 6.176433 3.879823 2.616658 2.672786 23 C 8.507763 8.405656 6.081317 4.784640 4.870084 24 C 8.801025 8.378527 6.032534 4.829447 4.728079 25 C 10.201191 9.648695 7.309968 6.184377 5.971420 26 C 11.284947 10.869570 8.487007 7.328476 7.192485 27 C 12.578087 12.062112 9.691740 8.580187 8.371465 28 C 12.888225 12.166319 9.869897 8.845986 8.515228 29 C 11.961638 11.098205 8.886992 7.934163 7.522584 30 C 10.595862 9.793548 7.559041 6.563244 6.187757 31 C 14.288064 13.505546 11.231982 10.244192 9.878054 32 H 1.080307 3.136552 4.463510 4.877407 5.409316 33 H 3.151943 1.080351 2.873390 4.068334 4.438782 34 H 5.145173 5.494973 4.171291 2.767289 2.225220 35 H 7.367366 6.915487 6.323494 5.352829 3.797250 36 H 5.947494 4.884278 2.758837 2.182963 2.210340 37 H 9.279937 9.328791 7.024322 5.724128 5.842192 38 H 11.210736 10.982414 8.583642 7.380115 7.363779 39 H 13.430760 13.001965 10.606511 9.474501 9.311883 40 H 12.393063 11.380192 9.274836 8.418428 7.924774 41 H 9.920169 8.982581 6.848594 5.939015 5.479288 42 H 4.144652 2.665352 1.087160 2.176874 2.906567 43 H 3.899541 3.168859 1.093435 2.117680 3.550219 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454328 0.000000 19 C 2.753985 2.365614 1.344560 0.000000 20 C 2.443189 2.735154 2.360376 1.331324 0.000000 21 C 2.636171 3.731689 4.056149 3.629455 2.650219 22 C 3.091382 4.136473 4.653209 4.583666 3.877042 23 C 4.717553 5.571847 6.311950 6.615673 6.136518 24 C 4.830130 5.572423 6.004047 6.184106 5.776654 25 C 6.089654 6.658301 6.901696 7.105783 6.845817 26 C 7.166550 7.723511 8.080954 8.394276 8.152844 27 C 8.374524 8.828565 9.053175 9.367110 9.216987 28 C 8.649900 9.005298 9.004064 9.227827 9.162649 29 C 7.792759 8.121704 7.972613 8.082303 8.030858 30 C 6.479040 6.906797 6.853416 6.937753 6.789110 31 C 10.016964 10.301039 10.216695 10.444760 10.447300 32 H 5.567945 6.196233 6.874430 6.464285 5.641551 33 H 5.546609 6.151498 6.027405 4.908687 3.894604 34 H 1.082955 2.109839 3.401340 3.836620 3.432873 35 H 3.303007 2.192450 1.088433 2.161885 3.331237 36 H 3.478396 4.387183 4.373193 3.697780 2.727719 37 H 5.536929 6.333514 7.163390 7.574225 7.140093 38 H 7.219684 7.851031 8.391805 8.768905 8.464176 39 H 9.239476 9.694930 9.991757 10.363422 10.213693 40 H 8.287909 8.528763 8.198490 8.225788 8.250227 41 H 5.925427 6.327753 6.123290 6.072006 5.924693 42 H 4.312704 5.251541 5.268027 4.250266 2.950207 43 H 4.672534 5.867703 6.283111 5.519456 4.194241 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405435 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132148 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305170 7.330616 9.053260 9.468547 10.898842 33 H 5.003987 6.455420 8.789820 8.599757 9.773832 34 H 2.962803 3.063361 4.266267 4.680889 6.028079 35 H 4.866830 5.269631 6.682062 6.286969 6.999435 36 H 1.085497 2.131484 4.486515 3.911615 4.944738 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067703 4.654370 3.406352 40 H 6.951785 6.156548 5.896935 4.634909 3.406481 41 H 4.471483 3.734007 4.039332 2.676202 2.146871 42 H 2.751455 4.143655 6.478288 6.199573 7.344299 43 H 3.083861 4.111751 6.089264 6.130099 7.404860 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920901 13.241748 13.624789 12.751690 11.375595 33 H 11.052166 12.175073 12.160363 11.019386 9.770329 34 H 6.958697 8.237751 8.685503 7.971853 6.641718 35 H 8.126980 8.983071 8.853420 7.840489 6.847871 36 H 6.263549 7.328269 7.311900 6.226958 4.936437 37 H 2.911917 4.245799 5.282115 5.310814 4.312789 38 H 1.084578 2.133418 3.385939 3.874569 3.403678 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603063 9.718235 9.743315 8.659626 7.392064 43 H 8.494864 9.710504 9.964039 9.061223 7.747596 31 32 33 34 35 31 C 0.000000 32 H 15.038335 0.000000 33 H 13.451072 4.167933 0.000000 34 H 10.082492 5.538356 6.120268 0.000000 35 H 9.980212 7.909585 7.018534 4.186000 0.000000 36 H 8.631226 6.871810 4.861298 3.973701 5.112463 37 H 6.624394 9.746573 9.767508 4.957658 7.475157 38 H 4.586959 11.773163 11.262456 6.851266 8.501660 39 H 2.673584 14.054971 13.153409 9.021936 9.904731 40 H 2.673909 13.227795 11.204157 8.587507 8.000996 41 H 4.600792 10.747694 8.889149 6.239797 6.156391 42 H 11.051679 5.193964 2.567906 4.797553 6.237061 43 H 11.325524 4.806540 3.519908 4.758663 7.294343 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612536 2.250504 0.000000 39 H 8.327214 4.698252 2.460649 0.000000 40 H 6.549928 6.332828 4.958746 4.300927 0.000000 41 H 4.134354 4.786135 4.295675 4.958126 2.483392 42 H 2.487270 7.485551 8.830574 10.684804 8.928143 43 H 3.236249 6.968635 8.521794 10.577376 9.503054 41 42 43 41 H 0.000000 42 H 6.577513 0.000000 43 H 7.124410 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270217 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7339401724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000126 -0.000000189 -0.000000863 2 9 -0.000000233 0.000001173 0.000000441 3 9 -0.000000358 0.000001368 0.000000756 4 8 -0.000000103 0.000000799 -0.000000756 5 1 -0.000000074 0.000001473 -0.000000971 6 7 -0.000000273 0.000002756 -0.000000323 7 7 -0.000000331 0.000002072 -0.000000890 8 7 -0.000000087 0.000001843 -0.000000606 9 7 0.000000354 -0.000000735 0.000000033 10 7 0.000000498 -0.000003804 0.000001025 11 6 -0.000000155 0.000002647 -0.000000687 12 6 -0.000000599 0.000002181 -0.000000282 13 6 -0.000000042 0.000001119 -0.000000321 14 6 -0.000000246 0.000000860 -0.000000371 15 6 0.000000006 0.000000724 0.000000295 16 6 -0.000000159 0.000001034 0.000000047 17 6 -0.000000246 0.000000716 0.000000351 18 6 -0.000000417 0.000001422 0.000001051 19 6 -0.000000241 0.000000769 0.000001225 20 6 -0.000000219 0.000001301 0.000000681 21 6 -0.000000163 0.000000462 -0.000000196 22 6 0.000000006 -0.000000047 -0.000000396 23 6 0.000000157 -0.000000942 -0.000000795 24 6 0.000000106 -0.000001160 -0.000000197 25 6 0.000000248 -0.000001721 -0.000000071 26 6 0.000000429 -0.000002212 -0.000000316 27 6 0.000000424 -0.000002998 -0.000000107 28 6 0.000000420 -0.000002811 0.000000437 29 6 0.000000388 -0.000002154 0.000000526 30 6 0.000000198 -0.000001669 0.000000550 31 6 0.000000377 -0.000003238 0.000000840 32 1 -0.000000322 0.000002907 -0.000000915 33 1 -0.000000362 0.000002034 0.000000261 34 1 -0.000000050 0.000000879 -0.000000389 35 1 -0.000000344 0.000000837 0.000001459 36 1 -0.000000051 0.000000106 0.000000230 37 1 0.000000333 -0.000001106 -0.000001089 38 1 0.000000471 -0.000002013 -0.000000712 39 1 0.000000570 -0.000003048 -0.000000281 40 1 0.000000194 -0.000002377 0.000001205 41 1 0.000000066 -0.000001430 0.000000797 42 1 -0.000000182 0.000001078 0.000000032 43 1 -0.000000116 0.000001097 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003804 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000094 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 35 DE= -1.96D-11 DEPred=-1.62D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00097 0.00222 0.00686 0.00766 Eigenvalues --- 0.01207 0.01520 0.01611 0.01646 0.01742 Eigenvalues --- 0.01801 0.01888 0.01912 0.01935 0.02092 Eigenvalues --- 0.02101 0.02138 0.02145 0.02162 0.02182 Eigenvalues --- 0.02193 0.02207 0.02218 0.02262 0.02418 Eigenvalues --- 0.02470 0.02529 0.02557 0.02587 0.02637 Eigenvalues --- 0.02912 0.03418 0.04189 0.04820 0.05744 Eigenvalues --- 0.05827 0.06068 0.06472 0.06666 0.06884 Eigenvalues --- 0.08080 0.08388 0.09030 0.09372 0.12151 Eigenvalues --- 0.12872 0.13719 0.15750 0.15815 0.15965 Eigenvalues --- 0.15979 0.16000 0.16004 0.16007 0.16097 Eigenvalues --- 0.16271 0.16608 0.17955 0.19568 0.20817 Eigenvalues --- 0.21965 0.22294 0.22649 0.22815 0.23749 Eigenvalues --- 0.23799 0.24139 0.24304 0.24596 0.24978 Eigenvalues --- 0.25133 0.25620 0.26109 0.27041 0.28136 Eigenvalues --- 0.28804 0.29679 0.30754 0.31435 0.32430 Eigenvalues --- 0.32546 0.33414 0.34217 0.34606 0.34802 Eigenvalues --- 0.34989 0.35100 0.35237 0.35294 0.35388 Eigenvalues --- 0.35418 0.35448 0.35549 0.35709 0.35933 Eigenvalues --- 0.36020 0.36070 0.36935 0.39981 0.41974 Eigenvalues --- 0.42490 0.43276 0.45289 0.45767 0.46266 Eigenvalues --- 0.46481 0.47662 0.48098 0.48902 0.49375 Eigenvalues --- 0.50509 0.50775 0.51791 0.52219 0.53156 Eigenvalues --- 0.54606 0.55357 0.56779 0.58626 0.61070 Eigenvalues --- 0.64365 0.67233 1.29632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.34599764D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19230 0.43095 0.37674 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 -0.00000 2.55035 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 0.00000 2.64576 R42 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 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0.01696 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.268654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612488 5.315359 7.281427 2 9 0 -1.115660 7.945818 3.831360 3 9 0 3.888879 9.618383 3.864505 4 8 0 3.105086 5.629124 4.901134 5 1 0 3.257135 5.388172 3.965627 6 7 0 5.277047 7.434524 0.956564 7 7 0 4.369496 6.034440 2.467806 8 7 0 4.958075 7.079220 3.088883 9 7 0 2.047210 7.544762 8.477738 10 7 0 -0.367759 9.397643 15.460557 11 6 0 4.583825 6.294000 1.190469 12 6 0 5.490524 7.902969 2.173896 13 6 0 4.934249 7.174455 4.540275 14 6 0 3.530662 6.931657 5.060431 15 6 0 2.415908 8.011407 4.920378 16 6 0 1.057805 7.521394 4.582105 17 6 0 0.114249 8.377793 4.147380 18 6 0 0.348424 9.808791 4.259097 19 6 0 1.637520 10.186846 4.203012 20 6 0 2.661790 9.350705 4.358450 21 6 0 3.062560 7.583965 6.292790 22 6 0 2.279402 6.924839 7.358518 23 6 0 0.980508 5.534062 8.859935 24 6 0 1.311180 6.769195 9.346579 25 6 0 0.950136 7.317846 10.667414 26 6 0 0.332487 6.522201 11.641507 27 6 0 -0.010108 7.052469 12.875028 28 6 0 0.268336 8.396468 13.151352 29 6 0 0.890023 9.200424 12.189995 30 6 0 1.226934 8.659698 10.958133 31 6 0 -0.084016 8.951159 14.430552 32 1 0 4.227272 5.638201 0.409532 33 1 0 6.007563 8.813859 2.438675 34 1 0 0.825964 6.470194 4.700505 35 1 0 -0.477019 10.446122 4.570770 36 1 0 3.689900 8.376061 6.689440 37 1 0 0.405185 4.750904 9.331423 38 1 0 0.122611 5.476840 11.442809 39 1 0 -0.487285 6.433501 13.626297 40 1 0 1.103912 10.240056 12.411305 41 1 0 1.708146 9.272582 10.205374 42 1 0 5.317394 8.152100 4.821925 43 1 0 5.576963 6.395795 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124946 0.000000 3 F 5.947548 5.276739 0.000000 4 O 2.827029 4.932158 4.195608 0.000000 5 H 3.701985 5.067634 4.278319 0.977931 0.000000 6 N 7.610765 7.027984 3.892605 4.851444 4.161977 7 N 5.593668 5.966538 3.876391 2.772020 1.974456 8 N 5.646378 6.180009 2.862188 2.969949 2.553726 9 N 2.567174 5.635018 5.382711 4.192955 5.145284 10 N 9.353319 11.743312 12.354599 11.737283 12.702327 11 C 6.847361 6.495146 4.322609 4.049415 3.206576 12 C 6.915328 6.811071 2.892416 4.277676 3.810843 13 C 4.690869 6.139948 2.742672 2.421592 2.516692 14 C 3.350319 4.911970 2.962610 1.379523 1.912004 15 C 3.672698 3.696246 2.422165 2.480042 2.915574 16 C 3.529958 2.338312 3.595454 2.806033 3.125337 17 C 4.630926 1.341323 3.983329 4.131396 4.341498 18 C 5.560870 2.407731 3.567461 5.047873 5.299868 19 C 5.762695 3.569360 2.346561 4.838797 5.070185 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862827 3.273870 2.399984 3.205473 22 C 1.743887 5.000968 4.696140 2.898167 3.850846 23 C 1.714327 5.957941 7.077755 4.493882 5.399867 24 C 2.543478 6.139351 6.694441 4.927458 5.886307 25 C 3.989182 7.168926 7.759398 6.383227 7.345736 26 C 4.701613 8.069834 9.094835 7.342855 8.292088 27 C 6.077725 9.154685 10.147687 8.678326 9.634428 28 C 6.764318 9.432963 10.042258 9.152675 10.117328 29 C 6.301565 8.686978 8.858985 8.413572 9.368922 30 C 4.985121 7.535800 7.637054 7.028448 7.982465 31 C 8.197997 10.696629 11.307981 10.583766 11.548715 32 H 7.359638 6.751364 5.281401 4.629673 3.694522 33 H 7.416767 7.309813 2.677512 4.962924 4.650997 34 H 2.934863 2.588973 4.471179 2.437632 2.760691 35 H 6.167531 2.684420 4.499447 6.011996 6.316088 36 H 3.746197 5.607775 3.092445 3.329521 4.066193 37 H 2.445132 6.539964 8.106520 5.261958 6.109951 38 H 4.422998 8.097118 9.421669 7.191096 8.108104 39 H 6.776184 9.930899 11.161849 9.469986 10.413546 40 H 7.129301 9.154534 9.010567 9.037039 9.975301 41 H 4.921202 7.096636 6.714298 6.584922 7.511488 42 H 5.274711 6.512139 2.259933 3.356485 3.552071 43 H 4.719451 6.961875 3.799331 2.588713 2.717678 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186089 6.617656 6.142444 0.000000 10 N 15.687048 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420317 12 C 1.321707 2.198747 1.341367 7.191881 14.597564 13 C 3.609449 2.431811 1.454707 4.896503 12.341249 14 C 4.488257 2.868858 2.438500 3.775516 11.377231 15 C 4.922472 3.706752 3.268938 3.606731 10.989350 16 C 5.563640 4.201022 4.199682 4.019381 11.130735 17 C 6.142112 5.139980 5.125364 4.814798 11.369273 18 C 6.390242 5.798575 5.483506 5.080220 11.231859 19 C 5.600076 5.264703 4.682382 5.041998 11.461950 20 C 4.699377 4.181914 3.470499 4.539568 11.508134 21 C 5.779411 4.328927 3.756696 2.409662 9.955122 22 C 7.087360 5.392622 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177297 2.307995 7.766163 24 C 9.303930 7.563774 7.249463 1.377726 6.863548 25 C 10.631857 8.976231 8.576401 2.459623 5.388563 26 C 11.808853 10.034547 9.739287 3.741034 4.831527 27 C 13.044146 11.337001 10.975071 4.879658 3.508947 28 C 13.218373 11.684899 11.179538 5.072718 2.596034 29 C 12.188287 10.800516 10.192094 4.226245 3.509628 30 C 10.859827 9.426205 8.851238 2.840474 4.833159 31 C 14.580450 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572257 16.179649 33 H 2.152411 3.226342 2.129124 7.332482 14.510511 34 H 5.895690 4.210872 4.476894 4.112618 11.214885 35 H 7.432461 6.882885 6.562946 5.482156 10.940690 36 H 6.022573 4.875165 4.031634 2.566613 9.718062 37 H 10.053612 8.029475 8.069644 3.351218 7.730194 38 H 11.847449 9.944729 9.784549 4.095366 5.635198 39 H 13.955347 12.176186 11.878804 5.845188 3.487826 40 H 12.509882 11.279380 10.571329 4.860799 3.489042 41 H 10.082460 8.799904 8.125104 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126534 43 H 4.146899 2.792815 2.085987 5.114043 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061079 3.621683 1.516433 0.000000 15 C 4.643444 4.124098 2.680860 1.558253 0.000000 16 C 5.044056 5.059058 3.892163 2.586814 1.482897 17 C 5.750011 5.746688 4.983451 3.820582 2.455483 18 C 6.301497 5.866977 5.296091 4.364250 2.818222 19 C 5.736756 4.917219 4.478467 3.862047 2.419305 20 C 4.803516 3.856157 3.151697 2.664491 1.473072 21 C 5.478315 4.791874 2.596581 1.470828 1.576191 22 C 6.614617 6.176435 3.879822 2.616659 2.672787 23 C 8.507768 8.405658 6.081318 4.784641 4.870084 24 C 8.801031 8.378529 6.032531 4.829447 4.728083 25 C 10.201199 9.648697 7.309963 6.184377 5.971427 26 C 11.284952 10.869569 8.486999 7.328475 7.192493 27 C 12.578093 12.062111 9.691732 8.580185 8.371474 28 C 12.888233 12.166320 9.869890 8.845985 8.515238 29 C 11.961649 11.098209 8.886987 7.934164 7.522593 30 C 10.595873 9.793552 7.559037 6.563245 6.187764 31 C 14.288073 13.505548 11.231975 10.244191 9.878064 32 H 1.080307 3.136552 4.463510 4.877413 5.409332 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145184 5.494972 4.171291 2.767289 2.225221 35 H 7.367408 6.915504 6.323493 5.352826 3.797248 36 H 5.947501 4.884281 2.758836 2.182964 2.210341 37 H 9.279941 9.328793 7.024324 5.724130 5.842191 38 H 11.210738 10.982410 8.583632 7.380112 7.363786 39 H 13.430765 13.001963 10.606501 9.474499 9.311892 40 H 12.393075 11.380197 9.274832 8.418430 7.924783 41 H 9.920182 8.982587 6.848594 5.939018 5.479295 42 H 4.144652 2.665352 1.087160 2.176873 2.906563 43 H 3.899539 3.168860 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753982 2.365612 1.344560 0.000000 20 C 2.443189 2.735155 2.360377 1.331323 0.000000 21 C 2.636171 3.731685 4.056142 3.629448 2.650218 22 C 3.091382 4.136468 4.653200 4.583658 3.877043 23 C 4.717551 5.571838 6.311937 6.615663 6.136517 24 C 4.830136 5.572423 6.004041 6.184102 5.776658 25 C 6.089665 6.658306 6.901695 7.105783 6.845825 26 C 7.166563 7.723521 8.080959 8.394280 8.152853 27 C 8.374539 8.828578 9.053183 9.367116 9.216997 28 C 8.649914 9.005310 9.004070 9.227834 9.162660 29 C 7.792771 8.121711 7.972614 8.082306 8.030868 30 C 6.479049 6.906801 6.853414 6.937754 6.789118 31 C 10.016980 10.301052 10.216703 10.444768 10.447312 32 H 5.567971 6.196275 6.874477 6.464323 5.641575 33 H 5.546608 6.151502 6.027411 4.908691 3.894603 34 H 1.082955 2.109839 3.401341 3.836617 3.432872 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478396 4.387180 4.373185 3.697773 2.727720 37 H 5.536925 6.333503 7.163374 7.574213 7.140091 38 H 7.219698 7.851043 8.391812 8.768909 8.464184 39 H 9.239493 9.694946 9.991768 10.363431 10.213704 40 H 8.287920 8.528769 8.198490 8.225791 8.250237 41 H 5.925433 6.327752 6.123281 6.072003 5.924700 42 H 4.312702 5.251539 5.268023 4.250261 2.950203 43 H 4.672536 5.867707 6.283112 5.519454 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305178 7.330623 9.053266 9.468556 10.898852 33 H 5.003987 6.455420 8.789820 8.599756 9.773831 34 H 2.962806 3.063367 4.266273 4.680901 6.028096 35 H 4.866817 5.269614 6.682040 6.286955 6.999426 36 H 1.085497 2.131483 4.486515 3.911613 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868844 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896934 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751454 4.143654 6.478289 6.199570 7.344295 43 H 3.083858 4.111747 6.089262 6.130090 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624801 12.751704 11.375608 33 H 11.052163 12.175070 12.160362 11.019387 9.770330 34 H 6.958716 8.237772 8.685523 7.971870 6.641733 35 H 8.126979 8.983073 8.853420 7.840482 6.847860 36 H 6.263545 7.328265 7.311897 6.226957 4.936436 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718227 9.743309 8.659622 7.392061 43 H 8.494847 9.710485 9.964021 9.061209 7.747584 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082513 5.538372 6.120263 0.000000 35 H 9.980214 7.909637 7.018541 4.186001 0.000000 36 H 8.631222 6.871818 4.861299 3.973704 5.112449 37 H 6.624392 9.746578 9.767508 4.957662 7.475133 38 H 4.586959 11.773168 11.262450 6.851286 8.501661 39 H 2.673584 14.054979 13.153404 9.021958 9.904737 40 H 2.673909 13.227811 11.204159 8.587523 8.000987 41 H 4.600792 10.747709 8.889152 6.239809 6.156372 42 H 11.051671 5.193965 2.567906 4.797552 6.237054 43 H 11.325504 4.806537 3.519909 4.758665 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612530 2.250507 0.000000 39 H 8.327209 4.698253 2.460649 0.000000 40 H 6.549928 6.332826 4.958746 4.300927 0.000000 41 H 4.134356 4.786133 4.295675 4.958126 2.483392 42 H 2.487269 7.485553 8.830566 10.684795 8.928140 43 H 3.236242 6.968636 8.521775 10.577355 9.503041 41 42 43 41 H 0.000000 42 H 6.577513 0.000000 43 H 7.124403 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331310051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000030 0.000016 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 875. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 875. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2422 1998. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000000166 -0.000000895 2 9 -0.000000222 0.000001134 0.000000406 3 9 -0.000000345 0.000001425 0.000000744 4 8 -0.000000044 0.000000957 -0.000000819 5 1 -0.000000075 0.000001366 -0.000001048 6 7 -0.000000408 0.000002719 -0.000000325 7 7 -0.000000238 0.000002116 -0.000000837 8 7 -0.000000274 0.000001738 -0.000000530 9 7 0.000000186 -0.000000704 -0.000000012 10 7 0.000000491 -0.000003814 0.000000937 11 6 -0.000000267 0.000002553 -0.000000685 12 6 -0.000000375 0.000002217 -0.000000042 13 6 -0.000000103 0.000001143 -0.000000340 14 6 -0.000000044 0.000000688 -0.000000403 15 6 -0.000000135 0.000000855 0.000000238 16 6 -0.000000188 0.000000948 0.000000030 17 6 -0.000000220 0.000001085 0.000000454 18 6 -0.000000432 0.000000973 0.000001102 19 6 -0.000000315 0.000001155 0.000001176 20 6 -0.000000198 0.000001121 0.000000655 21 6 -0.000000142 0.000000360 -0.000000137 22 6 0.000000047 -0.000000166 -0.000000303 23 6 0.000000224 -0.000000924 -0.000000779 24 6 0.000000183 -0.000001106 -0.000000306 25 6 0.000000271 -0.000001676 -0.000000029 26 6 0.000000378 -0.000002141 -0.000000305 27 6 0.000000436 -0.000002714 -0.000000101 28 6 0.000000394 -0.000002805 0.000000459 29 6 0.000000302 -0.000002321 0.000000764 30 6 0.000000237 -0.000001763 0.000000529 31 6 0.000000443 -0.000003308 0.000000775 32 1 -0.000000348 0.000002915 -0.000000980 33 1 -0.000000372 0.000002131 0.000000246 34 1 -0.000000083 0.000000855 -0.000000372 35 1 -0.000000305 0.000000864 0.000001394 36 1 -0.000000051 0.000000186 0.000000233 37 1 0.000000332 -0.000001139 -0.000001096 38 1 0.000000420 -0.000002051 -0.000000763 39 1 0.000000522 -0.000003029 -0.000000318 40 1 0.000000243 -0.000002406 0.000001208 41 1 0.000000139 -0.000001435 0.000000770 42 1 -0.000000179 0.000001098 0.000000029 43 1 -0.000000075 0.000001066 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003814 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 0.000000092 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 19 20 21 22 26 28 36 DE= -3.14D-11 DEPred=-2.27D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00119 0.00195 0.00662 0.00901 Eigenvalues --- 0.01226 0.01501 0.01618 0.01700 0.01735 Eigenvalues --- 0.01801 0.01897 0.01915 0.02003 0.02095 Eigenvalues --- 0.02102 0.02137 0.02146 0.02171 0.02186 Eigenvalues --- 0.02193 0.02207 0.02216 0.02264 0.02420 Eigenvalues --- 0.02492 0.02534 0.02555 0.02585 0.02648 Eigenvalues --- 0.02903 0.03407 0.04231 0.04887 0.05701 Eigenvalues --- 0.05851 0.05987 0.06607 0.06794 0.06957 Eigenvalues --- 0.08110 0.08501 0.09131 0.10167 0.12296 Eigenvalues --- 0.12953 0.13896 0.15736 0.15811 0.15958 Eigenvalues --- 0.15994 0.16003 0.16006 0.16019 0.16104 Eigenvalues --- 0.16426 0.16590 0.17980 0.19658 0.20908 Eigenvalues --- 0.21935 0.22342 0.22549 0.22802 0.23726 Eigenvalues --- 0.23777 0.24177 0.24274 0.24557 0.24980 Eigenvalues --- 0.25152 0.25616 0.26083 0.26996 0.27789 Eigenvalues --- 0.28566 0.29721 0.30596 0.31471 0.32131 Eigenvalues --- 0.32732 0.33418 0.34217 0.34589 0.34804 Eigenvalues --- 0.34982 0.35087 0.35232 0.35291 0.35385 Eigenvalues --- 0.35415 0.35448 0.35542 0.35708 0.35924 Eigenvalues --- 0.36010 0.36062 0.36964 0.39855 0.41976 Eigenvalues --- 0.42493 0.43031 0.45179 0.45766 0.46236 Eigenvalues --- 0.46531 0.47719 0.48011 0.48650 0.49312 Eigenvalues --- 0.50533 0.50801 0.51819 0.51989 0.53170 Eigenvalues --- 0.54382 0.55367 0.56755 0.58581 0.60988 Eigenvalues --- 0.64386 0.67010 1.29638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.26773008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81829 0.18171 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 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55035 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 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0.01696 D91 0.00713 0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.471632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612493 5.315357 7.281429 2 9 0 -1.115663 7.945815 3.831374 3 9 0 3.888874 9.618382 3.864499 4 8 0 3.105089 5.629122 4.901133 5 1 0 3.257134 5.388173 3.965625 6 7 0 5.277050 7.434524 0.956561 7 7 0 4.369492 6.034444 2.467802 8 7 0 4.958074 7.079221 3.088880 9 7 0 2.047214 7.544760 8.477739 10 7 0 -0.367767 9.397647 15.460552 11 6 0 4.583823 6.294003 1.190465 12 6 0 5.490528 7.902968 2.173893 13 6 0 4.934250 7.174456 4.540272 14 6 0 3.530664 6.931656 5.060430 15 6 0 2.415909 8.011405 4.920379 16 6 0 1.057806 7.521391 4.582110 17 6 0 0.114247 8.377791 4.147390 18 6 0 0.348421 9.808789 4.259108 19 6 0 1.637517 10.186844 4.203018 20 6 0 2.661789 9.350703 4.358450 21 6 0 3.062563 7.583964 6.292790 22 6 0 2.279406 6.924837 7.358518 23 6 0 0.980512 5.534061 8.859936 24 6 0 1.311182 6.769194 9.346579 25 6 0 0.950137 7.317846 10.667414 26 6 0 0.332481 6.522203 11.641504 27 6 0 -0.010115 7.052472 12.875024 28 6 0 0.268333 8.396470 13.151350 29 6 0 0.890026 9.200423 12.189994 30 6 0 1.226940 8.659697 10.958134 31 6 0 -0.084022 8.951162 14.430548 32 1 0 4.227269 5.638206 0.409528 33 1 0 6.007570 8.813857 2.438673 34 1 0 0.825965 6.470191 4.700509 35 1 0 -0.477020 10.446119 4.570784 36 1 0 3.689904 8.376060 6.689439 37 1 0 0.405188 4.750903 9.331424 38 1 0 0.122601 5.476843 11.442804 39 1 0 -0.487298 6.433506 13.626291 40 1 0 1.103919 10.240055 12.411306 41 1 0 1.708157 9.272579 10.205377 42 1 0 5.317393 8.152102 4.821922 43 1 0 5.576966 6.395798 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947550 5.276738 0.000000 4 O 2.827030 4.932159 4.195608 0.000000 5 H 3.701986 5.067633 4.278317 0.977931 0.000000 6 N 7.610768 7.027997 3.892604 4.851447 4.161980 7 N 5.593668 5.966539 3.876386 2.772021 1.974457 8 N 5.646379 6.180013 2.862186 2.969950 2.553727 9 N 2.567174 5.635010 5.382714 4.192956 5.145284 10 N 9.353319 11.743294 12.354601 11.737284 12.702327 11 C 6.847363 6.495154 4.322604 4.049417 3.206578 12 C 6.915331 6.811081 2.892418 4.277678 3.810846 13 C 4.690870 6.139949 2.742673 2.421592 2.516693 14 C 3.350319 4.911970 2.962611 1.379523 1.912003 15 C 3.672698 3.696246 2.422166 2.480042 2.915572 16 C 3.529956 2.338312 3.595454 2.806034 3.125335 17 C 4.630922 1.341323 3.983328 4.131397 4.341496 18 C 5.560866 2.407731 3.567461 5.047873 5.299867 19 C 5.762692 3.569360 2.346561 4.838797 5.070183 20 C 5.092038 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862826 3.273873 2.399984 3.205472 22 C 1.743887 5.000963 4.696142 2.898167 3.850846 23 C 1.714327 5.957931 7.077757 4.493883 5.399867 24 C 2.543477 6.139341 6.694443 4.927459 5.886307 25 C 3.989182 7.168913 7.759401 6.383228 7.345736 26 C 4.701613 8.069816 9.094837 7.342857 8.292088 27 C 6.077725 9.154666 10.147689 8.678327 9.634428 28 C 6.764318 9.432947 10.042260 9.152676 10.117328 29 C 6.301565 8.686966 8.858987 8.413572 9.368922 30 C 4.985121 7.535790 7.637057 7.028449 7.982465 31 C 8.197997 10.696612 11.307983 10.583767 11.548715 32 H 7.359640 6.751370 5.281395 4.629674 3.694524 33 H 7.416770 7.309826 2.677520 4.962927 4.650999 34 H 2.934861 2.588973 4.471178 2.437632 2.760688 35 H 6.167526 2.684420 4.499447 6.011996 6.316086 36 H 3.746197 5.607773 3.092449 3.329522 4.066192 37 H 2.445132 6.539954 8.106522 5.261958 6.109951 38 H 4.422997 8.097098 9.421671 7.191098 8.108105 39 H 6.776183 9.930877 11.161851 9.469987 10.413547 40 H 7.129301 9.154524 9.010570 9.037039 9.975300 41 H 4.921203 7.096631 6.714302 6.584922 7.511487 42 H 5.274712 6.512139 2.259935 3.356485 3.552072 43 H 4.719452 6.961876 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617656 6.142445 0.000000 10 N 15.687050 14.232508 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609450 2.431812 1.454708 4.896504 12.341251 14 C 4.488260 2.868857 2.438500 3.775516 11.377232 15 C 4.922476 3.706750 3.268938 3.606730 10.989347 16 C 5.563647 4.201020 4.199684 4.019378 11.130728 17 C 6.142122 5.139980 5.125367 4.814792 11.369260 18 C 6.390252 5.798574 5.483509 5.080213 11.231843 19 C 5.600084 5.264701 4.682384 5.041993 11.461940 20 C 4.699381 4.181910 3.470499 4.539568 11.508131 21 C 5.779413 4.328926 3.756696 2.409663 9.955123 22 C 7.087362 5.392621 5.042709 1.300335 8.874979 23 C 9.194309 7.252237 7.177298 2.307995 7.766163 24 C 9.303933 7.563775 7.249464 1.377726 6.863548 25 C 10.631860 8.976232 8.576402 2.459623 5.388563 26 C 11.808856 10.034549 9.739289 3.741035 4.831527 27 C 13.044149 11.337002 10.975073 4.879659 3.508947 28 C 13.218375 11.684899 11.179540 5.072718 2.596034 29 C 12.188289 10.800515 10.192095 4.226245 3.509628 30 C 10.859830 9.426204 8.851239 2.840474 4.833159 31 C 14.580452 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572258 16.179650 33 H 2.152411 3.226342 2.129124 7.332485 14.510515 34 H 5.895697 4.210871 4.476896 4.112616 11.214879 35 H 7.432472 6.882884 6.562949 5.482147 10.940670 36 H 6.022575 4.875164 4.031634 2.566614 9.718063 37 H 10.053615 8.029476 8.069646 3.351218 7.730194 38 H 11.847453 9.944731 9.784552 4.095367 5.635198 39 H 13.955350 12.176187 11.878807 5.845188 3.487826 40 H 12.509884 11.279379 10.571329 4.860799 3.489042 41 H 10.082462 8.799903 8.125104 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126536 43 H 4.146898 2.792819 2.085988 5.114044 12.434292 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621685 1.516433 0.000000 15 C 4.643445 4.124102 2.680859 1.558252 0.000000 16 C 5.044059 5.059064 3.892163 2.586814 1.482898 17 C 5.750016 5.746697 4.983452 3.820583 2.455483 18 C 6.301501 5.866986 5.296092 4.364250 2.818222 19 C 5.736759 4.917227 4.478467 3.862047 2.419304 20 C 4.803516 3.856162 3.151697 2.664491 1.473072 21 C 5.478316 4.791877 2.596580 1.470828 1.576191 22 C 6.614618 6.176438 3.879823 2.616659 2.672786 23 C 8.507770 8.405660 6.081319 4.784641 4.870083 24 C 8.801033 8.378531 6.032532 4.829448 4.728081 25 C 10.201200 9.648699 7.309965 6.184378 5.971425 26 C 11.284954 10.869572 8.487002 7.328476 7.192490 27 C 12.578095 12.062115 9.691735 8.580186 8.371471 28 C 12.888234 12.166323 9.869892 8.845986 8.515235 29 C 11.961650 11.098211 8.886988 7.934164 7.522592 30 C 10.595873 9.793554 7.559038 6.563245 6.187763 31 C 14.288074 13.505550 11.231977 10.244192 9.878062 32 H 1.080307 3.136551 4.463511 4.877413 5.409332 33 H 3.151943 1.080351 2.873390 4.068335 4.438786 34 H 5.145187 5.494978 4.171291 2.767289 2.225221 35 H 7.367412 6.915514 6.323493 5.352825 3.797248 36 H 5.947501 4.884282 2.758835 2.182964 2.210341 37 H 9.279943 9.328796 7.024325 5.724130 5.842190 38 H 11.210741 10.982414 8.583636 7.380114 7.363783 39 H 13.430767 13.001966 10.606505 9.474500 9.311889 40 H 12.393076 11.380198 9.274832 8.418430 7.924783 41 H 9.920182 8.982588 6.848592 5.939018 5.479295 42 H 4.144652 2.665351 1.087160 2.176873 2.906562 43 H 3.899540 3.168858 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365612 1.344560 0.000000 20 C 2.443188 2.735155 2.360377 1.331323 0.000000 21 C 2.636170 3.731684 4.056140 3.629446 2.650218 22 C 3.091380 4.136464 4.653195 4.583655 3.877042 23 C 4.717547 5.571831 6.311930 6.615658 6.136516 24 C 4.830131 5.572415 6.004033 6.184096 5.776656 25 C 6.089659 6.658296 6.901684 7.105776 6.845823 26 C 7.166556 7.723508 8.080945 8.394271 8.152850 27 C 8.374531 8.828564 9.053168 9.367106 9.216994 28 C 8.649908 9.005298 9.004056 9.227824 9.162657 29 C 7.792767 8.121702 7.972603 8.082299 8.030867 30 C 6.479046 6.906793 6.853405 6.937748 6.789117 31 C 10.016973 10.301039 10.216689 10.444758 10.447309 32 H 5.567973 6.196279 6.874480 6.464324 5.641573 33 H 5.546617 6.151514 6.027424 4.908703 3.894612 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373183 3.697772 2.727721 37 H 5.536921 6.333496 7.163367 7.574208 7.140089 38 H 7.219690 7.851028 8.391796 8.768899 8.464180 39 H 9.239484 9.694930 9.991751 10.363419 10.213700 40 H 8.287917 8.528762 8.198481 8.225785 8.250236 41 H 5.925433 6.327749 6.123277 6.072000 5.924700 42 H 4.312702 5.251539 5.268022 4.250259 2.950201 43 H 4.672537 5.867707 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305179 7.330625 9.053268 9.468557 10.898853 33 H 5.003990 6.455423 8.789823 8.599760 9.773835 34 H 2.962805 3.063365 4.266269 4.680898 6.028091 35 H 4.866815 5.269609 6.682031 6.286944 6.999412 36 H 1.085497 2.131483 4.486515 3.911614 4.944737 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344296 43 H 3.083857 4.111748 6.089264 6.130092 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241758 13.624801 12.751704 11.375609 33 H 11.052167 12.175075 12.160366 11.019390 9.770333 34 H 6.958709 8.237765 8.685517 7.971867 6.641731 35 H 8.126960 8.983053 8.853401 7.840468 6.847848 36 H 6.263547 7.328266 7.311898 6.226957 4.936436 37 H 2.911917 4.245798 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603059 9.718230 9.743310 8.659622 7.392061 43 H 8.494852 9.710490 9.964024 9.061210 7.747584 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082507 5.538374 6.120270 0.000000 35 H 9.980195 7.909641 7.018554 4.186001 0.000000 36 H 8.631224 6.871818 4.861302 3.973704 5.112445 37 H 6.624392 9.746580 9.767512 4.957658 7.475123 38 H 4.586959 11.773170 11.262455 6.851277 8.501642 39 H 2.673584 14.054980 13.153409 9.021950 9.904715 40 H 2.673909 13.227811 11.204162 8.587521 8.000975 41 H 4.600792 10.747709 8.889155 6.239808 6.156365 42 H 11.051673 5.193964 2.567905 4.797551 6.237052 43 H 11.325508 4.806539 3.519905 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612533 2.250505 0.000000 39 H 8.327211 4.698252 2.460649 0.000000 40 H 6.549928 6.332826 4.958746 4.300927 0.000000 41 H 4.134355 4.786134 4.295675 4.958126 2.483392 42 H 2.487268 7.485554 8.830570 10.684799 8.928139 43 H 3.236240 6.968639 8.521782 10.577361 9.503040 41 42 43 41 H 0.000000 42 H 6.577511 0.000000 43 H 7.124400 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332202108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2463 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3335 3255. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000126 -0.000000208 -0.000000959 2 9 -0.000000117 0.000001138 0.000000366 3 9 -0.000000243 0.000001403 0.000000745 4 8 -0.000000038 0.000000935 -0.000000945 5 1 -0.000000067 0.000001272 -0.000001010 6 7 -0.000000436 0.000002777 -0.000000301 7 7 -0.000000115 0.000001987 -0.000000811 8 7 -0.000000319 0.000001806 -0.000000419 9 7 0.000000068 -0.000000651 -0.000000029 10 7 0.000000518 -0.000003820 0.000000928 11 6 -0.000000391 0.000002510 -0.000000654 12 6 -0.000000294 0.000002239 -0.000000028 13 6 -0.000000165 0.000001187 -0.000000387 14 6 -0.000000014 0.000000835 -0.000000413 15 6 -0.000000095 0.000000770 0.000000282 16 6 -0.000000277 0.000000945 0.000000009 17 6 -0.000000325 0.000001210 0.000000474 18 6 -0.000000289 0.000000924 0.000001079 19 6 -0.000000514 0.000001114 0.000001119 20 6 -0.000000270 0.000001234 0.000000742 21 6 -0.000000095 0.000000324 -0.000000101 22 6 0.000000092 -0.000000195 -0.000000210 23 6 0.000000260 -0.000000891 -0.000000816 24 6 0.000000272 -0.000001105 -0.000000329 25 6 0.000000276 -0.000001672 -0.000000017 26 6 0.000000394 -0.000002120 -0.000000328 27 6 0.000000467 -0.000002672 -0.000000072 28 6 0.000000390 -0.000002807 0.000000449 29 6 0.000000262 -0.000002325 0.000000773 30 6 0.000000208 -0.000001793 0.000000505 31 6 0.000000425 -0.000003320 0.000000810 32 1 -0.000000328 0.000002891 -0.000001002 33 1 -0.000000407 0.000002168 0.000000247 34 1 -0.000000086 0.000000842 -0.000000384 35 1 -0.000000268 0.000000832 0.000001388 36 1 -0.000000060 0.000000207 0.000000237 37 1 0.000000344 -0.000001138 -0.000001097 38 1 0.000000449 -0.000002061 -0.000000759 39 1 0.000000555 -0.000003027 -0.000000297 40 1 0.000000221 -0.000002411 0.000001211 41 1 0.000000121 -0.000001433 0.000000740 42 1 -0.000000177 0.000001084 0.000000022 43 1 -0.000000057 0.000001015 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 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 0.000000160 RMS 0.000000046 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 37 DE= 1.77D-11 DEPred=-2.47D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00140 0.00224 0.00638 0.00774 Eigenvalues --- 0.01154 0.01465 0.01621 0.01676 0.01742 Eigenvalues --- 0.01801 0.01878 0.01917 0.01938 0.02092 Eigenvalues --- 0.02099 0.02136 0.02144 0.02161 0.02179 Eigenvalues --- 0.02193 0.02207 0.02219 0.02265 0.02404 Eigenvalues --- 0.02443 0.02517 0.02557 0.02585 0.02652 Eigenvalues --- 0.02861 0.03424 0.04098 0.04763 0.05704 Eigenvalues --- 0.05767 0.05853 0.06524 0.06656 0.06811 Eigenvalues --- 0.08031 0.08428 0.09025 0.09245 0.11965 Eigenvalues --- 0.12960 0.13725 0.15742 0.15827 0.15908 Eigenvalues --- 0.15968 0.15999 0.16005 0.16006 0.16099 Eigenvalues --- 0.16299 0.16580 0.17957 0.19529 0.20862 Eigenvalues --- 0.21954 0.22302 0.22550 0.22825 0.23710 Eigenvalues --- 0.23767 0.24128 0.24277 0.24589 0.24966 Eigenvalues --- 0.25151 0.25464 0.26041 0.26807 0.27937 Eigenvalues --- 0.28449 0.29707 0.30833 0.31372 0.31881 Eigenvalues --- 0.32598 0.33378 0.34188 0.34606 0.34836 Eigenvalues --- 0.34986 0.35094 0.35235 0.35292 0.35387 Eigenvalues --- 0.35418 0.35448 0.35546 0.35702 0.35928 Eigenvalues --- 0.36028 0.36066 0.36757 0.39756 0.41959 Eigenvalues --- 0.42488 0.43313 0.45192 0.45763 0.46155 Eigenvalues --- 0.46502 0.47663 0.47808 0.48564 0.49061 Eigenvalues --- 0.50524 0.50781 0.51796 0.52083 0.53127 Eigenvalues --- 0.54448 0.55376 0.56769 0.58638 0.60776 Eigenvalues --- 0.64388 0.66775 1.29537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.09131630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45057 0.54943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 0.00000 -0.00000 2.64576 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 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-0.00000 0.01696 D91 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000012 0.000004 NO Predicted change in Energy=-7.959734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612479 5.315364 7.281424 2 9 0 -1.115660 7.945812 3.831346 3 9 0 3.888875 9.618387 3.864504 4 8 0 3.105086 5.629126 4.901135 5 1 0 3.257141 5.388172 3.965630 6 7 0 5.277048 7.434521 0.956567 7 7 0 4.369509 6.034433 2.467812 8 7 0 4.958077 7.079221 3.088887 9 7 0 2.047206 7.544764 8.477738 10 7 0 -0.367742 9.397636 15.460566 11 6 0 4.583838 6.293991 1.190474 12 6 0 5.490519 7.902973 2.173898 13 6 0 4.934248 7.174460 4.540278 14 6 0 3.530660 6.931660 5.060432 15 6 0 2.415904 8.011408 4.920375 16 6 0 1.057803 7.521392 4.582099 17 6 0 0.114247 8.377790 4.147370 18 6 0 0.348419 9.808788 4.259087 19 6 0 1.637515 10.186845 4.203005 20 6 0 2.661786 9.350706 4.358446 21 6 0 3.062553 7.583969 6.292788 22 6 0 2.279395 6.924842 7.358516 23 6 0 0.980501 5.534066 8.859933 24 6 0 1.311175 6.769197 9.346578 25 6 0 0.950135 7.317846 10.667415 26 6 0 0.332478 6.522203 11.641504 27 6 0 -0.010112 7.052470 12.875028 28 6 0 0.268344 8.396465 13.151357 29 6 0 0.890038 9.200419 12.190003 30 6 0 1.226944 8.659696 10.958139 31 6 0 -0.084003 8.951154 14.430559 32 1 0 4.227293 5.638187 0.409539 33 1 0 6.007548 8.813869 2.438675 34 1 0 0.825963 6.470192 4.700499 35 1 0 -0.477026 10.446118 4.570756 36 1 0 3.689892 8.376067 6.689439 37 1 0 0.405177 4.750908 9.331420 38 1 0 0.122592 5.476845 11.442802 39 1 0 -0.487295 6.433503 13.626294 40 1 0 1.103936 10.240049 12.411317 41 1 0 1.708162 9.272578 10.205383 42 1 0 5.317390 8.152106 4.821927 43 1 0 5.576962 6.395803 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124943 0.000000 3 F 5.947548 5.276739 0.000000 4 O 2.827030 4.932157 4.195608 0.000000 5 H 3.701987 5.067637 4.278321 0.977931 0.000000 6 N 7.610762 7.027979 3.892607 4.851441 4.161974 7 N 5.593670 5.966547 3.876401 2.772021 1.974456 8 N 5.646378 6.180009 2.862191 2.969948 2.553724 9 N 2.567174 5.635026 5.382711 4.192955 5.145285 10 N 9.353319 11.743335 12.354601 11.737282 12.702328 11 C 6.847361 6.495152 4.322617 4.049414 3.206575 12 C 6.915326 6.811062 2.892414 4.277673 3.810840 13 C 4.690870 6.139947 2.742673 2.421592 2.516690 14 C 3.350319 4.911970 2.962610 1.379523 1.912004 15 C 3.672697 3.696246 2.422165 2.480042 2.915576 16 C 3.529955 2.338312 3.595455 2.806033 3.125340 17 C 4.630923 1.341323 3.983329 4.131396 4.341501 18 C 5.560866 2.407731 3.567461 5.047872 5.299871 19 C 5.762692 3.569360 2.346562 4.838797 5.070187 20 C 5.092036 4.064562 1.349585 3.786976 4.026218 21 C 2.868220 4.862828 3.273870 2.399984 3.205473 22 C 1.743887 5.000971 4.696139 2.898167 3.850847 23 C 1.714327 5.957944 7.077755 4.493882 5.399868 24 C 2.543477 6.139359 6.694442 4.927458 5.886308 25 C 3.989182 7.168939 7.759399 6.383227 7.345737 26 C 4.701613 8.069841 9.094836 7.342855 8.292088 27 C 6.077725 9.154697 10.147688 8.678326 9.634428 28 C 6.764318 9.432982 10.042259 9.152674 10.117328 29 C 6.301565 8.687002 8.858987 8.413571 9.368923 30 C 4.985121 7.535821 7.637056 7.028447 7.982466 31 C 8.197997 10.696651 11.307983 10.583765 11.548716 32 H 7.359638 6.751374 5.281411 4.629672 3.694521 33 H 7.416764 7.309799 2.677502 4.962921 4.650993 34 H 2.934861 2.588973 4.471179 2.437631 2.760693 35 H 6.167527 2.684420 4.499447 6.011995 6.316091 36 H 3.746197 5.607775 3.092443 3.329521 4.066193 37 H 2.445132 6.539967 8.106520 5.261958 6.109951 38 H 4.422997 8.097118 9.421669 7.191096 8.108105 39 H 6.776184 9.930907 11.161850 9.469986 10.413547 40 H 7.129302 9.154563 9.010569 9.037037 9.975301 41 H 4.921203 7.096663 6.714301 6.584921 7.511489 42 H 5.274713 6.512138 2.259932 3.356485 3.552070 43 H 4.719453 6.961875 3.799331 2.588714 2.717677 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186088 6.617659 6.142444 0.000000 10 N 15.687047 14.232510 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420320 12 C 1.321707 2.198747 1.341367 7.191879 14.597561 13 C 3.609449 2.431811 1.454707 4.896502 12.341244 14 C 4.488256 2.868861 2.438500 3.775515 11.377230 15 C 4.922470 3.706760 3.268939 3.606733 10.989356 16 C 5.563636 4.201030 4.199682 4.019387 11.130747 17 C 6.142108 5.139990 5.125364 4.814805 11.369291 18 C 6.390240 5.798586 5.483508 5.080226 11.231877 19 C 5.600076 5.264714 4.682384 5.042002 11.461962 20 C 4.699377 4.181924 3.470501 4.539571 11.508141 21 C 5.779410 4.328931 3.756696 2.409662 9.955122 22 C 7.087358 5.392624 5.042708 1.300335 8.874979 23 C 9.194304 7.252238 7.177296 2.307995 7.766163 24 C 9.303928 7.563776 7.249462 1.377726 6.863549 25 C 10.631856 8.976234 8.576400 2.459623 5.388563 26 C 11.808852 10.034549 9.739286 3.741035 4.831527 27 C 13.044145 11.337003 10.975070 4.879659 3.508947 28 C 13.218372 11.684901 11.179537 5.072718 2.596034 29 C 12.188286 10.800518 10.192092 4.226244 3.509628 30 C 10.859827 9.426207 8.851236 2.840474 4.833159 31 C 14.580449 13.093829 12.552300 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572261 16.179655 33 H 2.152411 3.226342 2.129125 7.332477 14.510505 34 H 5.895686 4.210878 4.476893 4.112624 11.214896 35 H 7.432459 6.882895 6.562948 5.482163 10.940713 36 H 6.022573 4.875168 4.031634 2.566612 9.718059 37 H 10.053609 8.029476 8.069644 3.351218 7.730195 38 H 11.847448 9.944730 9.784550 4.095367 5.635198 39 H 13.955345 12.176187 11.878804 5.845188 3.487826 40 H 12.509882 11.279382 10.571326 4.860798 3.489042 41 H 10.082460 8.799907 8.125102 2.466789 5.651722 42 H 3.931611 3.305280 2.069690 4.942461 12.126529 43 H 4.146900 2.792812 2.085987 5.114039 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621681 1.516433 0.000000 15 C 4.643449 4.124094 2.680860 1.558253 0.000000 16 C 5.044061 5.059051 3.892163 2.586814 1.482898 17 C 5.750017 5.746681 4.983451 3.820582 2.455483 18 C 6.301505 5.866971 5.296092 4.364250 2.818222 19 C 5.736765 4.917214 4.478467 3.862047 2.419305 20 C 4.803524 3.856153 3.151697 2.664491 1.473072 21 C 5.478317 4.791872 2.596581 1.470828 1.576191 22 C 6.614618 6.176433 3.879822 2.616659 2.672787 23 C 8.507768 8.405655 6.081318 4.784641 4.870085 24 C 8.801032 8.378526 6.032530 4.829447 4.728085 25 C 10.201200 9.648694 7.309961 6.184377 5.971430 26 C 11.284953 10.869567 8.486998 7.328475 7.192494 27 C 12.578094 12.062109 9.691730 8.580185 8.371477 28 C 12.888235 12.166317 9.869886 8.845985 8.515243 29 C 11.961652 11.098205 8.886981 7.934163 7.522600 30 C 10.595875 9.793549 7.559032 6.563244 6.187770 31 C 14.288076 13.505544 11.231970 10.244191 9.878070 32 H 1.080307 3.136552 4.463510 4.877415 5.409339 33 H 3.151943 1.080351 2.873391 4.068328 4.438771 34 H 5.145186 5.494966 4.171291 2.767289 2.225221 35 H 7.367416 6.915498 6.323493 5.352826 3.797248 36 H 5.947503 4.884279 2.758835 2.182964 2.210341 37 H 9.279941 9.328790 7.024324 5.724130 5.842192 38 H 11.210739 10.982409 8.583633 7.380113 7.363786 39 H 13.430766 13.001960 10.606500 9.474499 9.311894 40 H 12.393079 11.380193 9.274825 8.418429 7.924791 41 H 9.920185 8.982583 6.848587 5.939017 5.479303 42 H 4.144652 2.665352 1.087160 2.176873 2.906563 43 H 3.899537 3.168863 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753982 2.365612 1.344560 0.000000 20 C 2.443189 2.735155 2.360377 1.331323 0.000000 21 C 2.636171 3.731686 4.056142 3.629448 2.650218 22 C 3.091384 4.136470 4.653201 4.583659 3.877043 23 C 4.717553 5.571841 6.311938 6.615663 6.136518 24 C 4.830141 5.572429 6.004047 6.184105 5.776660 25 C 6.089672 6.658316 6.901704 7.105790 6.845828 26 C 7.166567 7.723527 8.080964 8.394283 8.152855 27 C 8.374545 8.828587 9.053191 9.367122 9.217000 28 C 8.649925 9.005325 9.004085 9.227844 9.162665 29 C 7.792784 8.121730 7.972634 8.082320 8.030875 30 C 6.479062 6.906818 6.853432 6.937766 6.789125 31 C 10.016991 10.301069 10.216720 10.444780 10.447319 32 H 5.567978 6.196286 6.874490 6.464335 5.641585 33 H 5.546597 6.151488 6.027397 4.908678 3.894591 34 H 1.082955 2.109839 3.401341 3.836617 3.432872 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478396 4.387180 4.373184 3.697773 2.727719 37 H 5.536927 6.333505 7.163375 7.574214 7.140091 38 H 7.219698 7.851043 8.391811 8.768908 8.464184 39 H 9.239497 9.694952 9.991773 10.363434 10.213706 40 H 8.287936 8.528793 8.198515 8.225809 8.250246 41 H 5.925449 6.327774 6.123305 6.072019 5.924709 42 H 4.312702 5.251538 5.268023 4.250260 2.950202 43 H 4.672537 5.867707 6.283112 5.519454 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283518 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230649 32 H 6.305182 7.330626 9.053268 9.468558 10.898856 33 H 5.003982 6.455415 8.789816 8.599752 9.773826 34 H 2.962807 3.063369 4.266275 4.680907 6.028103 35 H 4.866818 5.269616 6.682042 6.286961 6.999437 36 H 1.085497 2.131483 4.486515 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734009 4.039332 2.676202 2.146871 42 H 2.751454 4.143655 6.478289 6.199569 7.344293 43 H 3.083857 4.111746 6.089262 6.130087 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624805 12.751710 11.375614 33 H 11.052159 12.175066 12.160356 11.019380 9.770323 34 H 6.958721 8.237779 8.685533 7.971883 6.641745 35 H 8.126985 8.983083 8.853438 7.840507 6.847882 36 H 6.263545 7.328264 7.311895 6.226953 4.936432 37 H 2.911917 4.245799 5.282115 5.310813 4.312788 38 H 1.084578 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718226 9.743305 8.659616 7.392056 43 H 8.494844 9.710481 9.964012 9.061198 7.747574 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451064 4.167933 0.000000 34 H 10.082524 5.538377 6.120253 0.000000 35 H 9.980235 7.909650 7.018526 4.186001 0.000000 36 H 8.631220 6.871821 4.861295 3.973705 5.112449 37 H 6.624393 9.746579 9.767505 4.957664 7.475134 38 H 4.586959 11.773169 11.262448 6.851286 8.501660 39 H 2.673584 14.054981 13.153401 9.021963 9.904744 40 H 2.673909 13.227818 11.204151 8.587538 8.001019 41 H 4.600792 10.747715 8.889144 6.239823 6.156400 42 H 11.051667 5.193965 2.567906 4.797551 6.237053 43 H 11.325495 4.806534 3.519915 4.758665 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612532 2.250505 0.000000 39 H 8.327209 4.698253 2.460649 0.000000 40 H 6.549923 6.332827 4.958746 4.300927 0.000000 41 H 4.134350 4.786134 4.295675 4.958126 2.483392 42 H 2.487269 7.485553 8.830568 10.684795 8.928132 43 H 3.236241 6.968636 8.521776 10.577352 9.503027 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124390 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327883001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000013 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000188 -0.000000176 -0.000000950 2 9 -0.000000349 0.000001118 0.000000381 3 9 -0.000000429 0.000001394 0.000000737 4 8 0.000000028 0.000000905 -0.000000913 5 1 -0.000000106 0.000001357 -0.000000960 6 7 -0.000000331 0.000002715 -0.000000302 7 7 -0.000000410 0.000002051 -0.000000783 8 7 -0.000000222 0.000001787 -0.000000434 9 7 0.000000142 -0.000000656 -0.000000014 10 7 0.000000437 -0.000003758 0.000000984 11 6 -0.000000271 0.000002719 -0.000000733 12 6 -0.000000294 0.000002128 -0.000000199 13 6 -0.000000140 0.000001179 -0.000000290 14 6 -0.000000164 0.000000797 -0.000000380 15 6 -0.000000127 0.000000969 0.000000158 16 6 -0.000000051 0.000000924 0.000000061 17 6 -0.000000171 0.000000892 0.000000532 18 6 -0.000000334 0.000001205 0.000001058 19 6 -0.000000190 0.000001067 0.000001177 20 6 -0.000000300 0.000001054 0.000000680 21 6 -0.000000111 0.000000351 -0.000000146 22 6 0.000000112 -0.000000212 -0.000000318 23 6 0.000000257 -0.000000925 -0.000000802 24 6 0.000000193 -0.000001101 -0.000000239 25 6 0.000000294 -0.000001676 -0.000000036 26 6 0.000000394 -0.000002162 -0.000000316 27 6 0.000000434 -0.000002624 -0.000000038 28 6 0.000000358 -0.000002738 0.000000517 29 6 0.000000250 -0.000002338 0.000000822 30 6 0.000000229 -0.000001758 0.000000550 31 6 0.000000532 -0.000003457 0.000000582 32 1 -0.000000363 0.000002921 -0.000000942 33 1 -0.000000360 0.000002091 0.000000267 34 1 -0.000000090 0.000000920 -0.000000399 35 1 -0.000000364 0.000000857 0.000001445 36 1 -0.000000077 0.000000142 0.000000237 37 1 0.000000318 -0.000001131 -0.000001093 38 1 0.000000443 -0.000002049 -0.000000760 39 1 0.000000534 -0.000003023 -0.000000329 40 1 0.000000221 -0.000002432 0.000001191 41 1 0.000000133 -0.000001438 0.000000755 42 1 -0.000000190 0.000001060 0.000000007 43 1 -0.000000056 0.000001048 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003758 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 0.000000229 RMS 0.000000061 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 38 DE= 1.82D-12 DEPred=-7.96D-12 R=-2.29D-01 Trust test=-2.29D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00156 0.00220 0.00668 0.00867 Eigenvalues --- 0.01236 0.01492 0.01619 0.01673 0.01737 Eigenvalues --- 0.01806 0.01896 0.01929 0.01992 0.02097 Eigenvalues --- 0.02103 0.02137 0.02146 0.02172 0.02192 Eigenvalues --- 0.02200 0.02208 0.02219 0.02267 0.02428 Eigenvalues --- 0.02463 0.02521 0.02555 0.02588 0.02671 Eigenvalues --- 0.02815 0.03423 0.04380 0.04926 0.05699 Eigenvalues --- 0.05827 0.05956 0.06622 0.06811 0.06965 Eigenvalues --- 0.08123 0.08485 0.09108 0.09755 0.12194 Eigenvalues --- 0.12955 0.13802 0.15765 0.15776 0.15952 Eigenvalues --- 0.15990 0.16001 0.16006 0.16011 0.16105 Eigenvalues --- 0.16383 0.16617 0.17997 0.19610 0.20901 Eigenvalues --- 0.21919 0.22300 0.22577 0.22793 0.23725 Eigenvalues --- 0.23789 0.24129 0.24275 0.24602 0.24982 Eigenvalues --- 0.25139 0.25615 0.26107 0.27092 0.28206 Eigenvalues --- 0.28325 0.29780 0.30738 0.31386 0.31778 Eigenvalues --- 0.32692 0.33396 0.34272 0.34596 0.34785 Eigenvalues --- 0.34984 0.35080 0.35234 0.35288 0.35387 Eigenvalues --- 0.35417 0.35448 0.35548 0.35706 0.35928 Eigenvalues --- 0.36011 0.36069 0.36657 0.39829 0.41859 Eigenvalues --- 0.42406 0.42632 0.45118 0.45766 0.46294 Eigenvalues --- 0.46536 0.47748 0.48124 0.48898 0.49222 Eigenvalues --- 0.50446 0.50868 0.51604 0.52057 0.52910 Eigenvalues --- 0.54343 0.55357 0.56776 0.58624 0.60806 Eigenvalues --- 0.64382 0.67147 1.29608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.71898323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70213 0.29787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 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0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 0.00001 0.00001 -3.12552 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 -0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12910 D100 -0.00813 0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000040 0.000004 NO Predicted change in Energy=-3.312543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612495 5.315352 7.281429 2 9 0 -1.115662 7.945845 3.831389 3 9 0 3.888886 9.618372 3.864494 4 8 0 3.105080 5.629117 4.901130 5 1 0 3.257113 5.388173 3.965619 6 7 0 5.277066 7.434517 0.956561 7 7 0 4.369463 6.034456 2.467793 8 7 0 4.958071 7.079214 3.088877 9 7 0 2.047211 7.544759 8.477736 10 7 0 -0.367782 9.397650 15.460544 11 6 0 4.583807 6.294014 1.190458 12 6 0 5.490552 7.902950 2.173896 13 6 0 4.934249 7.174442 4.540269 14 6 0 3.530662 6.931649 5.060428 15 6 0 2.415914 8.011405 4.920381 16 6 0 1.057806 7.521402 4.582114 17 6 0 0.114252 8.377810 4.147402 18 6 0 0.348437 9.808806 4.259124 19 6 0 1.637536 10.186851 4.203029 20 6 0 2.661802 9.350703 4.358453 21 6 0 3.062566 7.583957 6.292790 22 6 0 2.279406 6.924833 7.358518 23 6 0 0.980514 5.534058 8.859936 24 6 0 1.311182 6.769192 9.346578 25 6 0 0.950135 7.317845 10.667411 26 6 0 0.332528 6.522188 11.641521 27 6 0 -0.010072 7.052458 12.875040 28 6 0 0.268324 8.396471 13.151344 29 6 0 0.889969 9.200439 12.189970 30 6 0 1.226886 8.659711 10.958111 31 6 0 -0.084034 8.951164 14.430541 32 1 0 4.227237 5.638231 0.409517 33 1 0 6.007619 8.813822 2.438683 34 1 0 0.825958 6.470203 4.700511 35 1 0 -0.476998 10.446141 4.570808 36 1 0 3.689913 8.376048 6.689440 37 1 0 0.405188 4.750902 9.331424 38 1 0 0.122693 5.476816 11.442839 39 1 0 -0.487216 6.433481 13.626323 40 1 0 1.103821 10.240082 12.411265 41 1 0 1.708066 9.272604 10.205339 42 1 0 5.317397 8.152086 4.821923 43 1 0 5.576961 6.395780 4.960038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124950 0.000000 3 F 5.947553 5.276736 0.000000 4 O 2.827027 4.932164 4.195607 0.000000 5 H 3.701981 5.067629 4.278311 0.977931 0.000000 6 N 7.610775 7.028020 3.892601 4.851455 4.161991 7 N 5.593664 5.966523 3.876363 2.772020 1.974459 8 N 5.646378 6.180017 2.862179 2.969953 2.553734 9 N 2.567174 5.634997 5.382717 4.192956 5.145281 10 N 9.353318 11.743266 12.354606 11.737283 12.702324 11 C 6.847365 6.495153 4.322585 4.049421 3.206585 12 C 6.915337 6.811107 2.892426 4.277685 3.810856 13 C 4.690866 6.139951 2.742672 2.421592 2.516697 14 C 3.350317 4.911971 2.962612 1.379523 1.912002 15 C 3.672701 3.696246 2.422165 2.480043 2.915566 16 C 3.529963 2.338312 3.595452 2.806037 3.125329 17 C 4.630930 1.341323 3.983327 4.131400 4.341491 18 C 5.560872 2.407732 3.567461 5.047876 5.299862 19 C 5.762697 3.569360 2.346561 4.838798 5.070178 20 C 5.092042 4.064561 1.349584 3.786977 4.026208 21 C 2.868220 4.862824 3.273877 2.399984 3.205470 22 C 1.743887 5.000959 4.696145 2.898167 3.850843 23 C 1.714327 5.957933 7.077761 4.493881 5.399863 24 C 2.543478 6.139332 6.694447 4.927458 5.886304 25 C 3.989182 7.168898 7.759405 6.383227 7.345733 26 C 4.701613 8.069834 9.094843 7.342853 8.292083 27 C 6.077725 9.154676 10.147695 8.678324 9.634423 28 C 6.764318 9.432924 10.042265 9.152675 10.117324 29 C 6.301564 8.686912 8.858990 8.413574 9.368921 30 C 4.985120 7.535735 7.637059 7.028451 7.982463 31 C 8.197996 10.696586 11.307989 10.583767 11.548712 32 H 7.359640 6.751360 5.281371 4.629677 3.694528 33 H 7.416778 7.309866 2.677549 4.962935 4.651010 34 H 2.934870 2.588973 4.471176 2.437636 2.760682 35 H 6.167532 2.684421 4.499447 6.011998 6.316081 36 H 3.746195 5.607770 3.092455 3.329521 4.066191 37 H 2.445133 6.539957 8.106525 5.261956 6.109947 38 H 4.422998 8.097148 9.421677 7.191090 8.108098 39 H 6.776184 9.930907 11.161859 9.469982 10.413541 40 H 7.129301 9.154447 9.010571 9.037043 9.975300 41 H 4.921202 7.096547 6.714301 6.584928 7.511488 42 H 5.274707 6.512138 2.259936 3.356485 3.552075 43 H 4.719447 6.961879 3.799331 2.588714 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186097 6.617650 6.142446 0.000000 10 N 15.687055 14.232503 13.667406 7.617414 0.000000 11 C 1.355014 1.320946 2.088207 7.816847 15.420315 12 C 1.321707 2.198746 1.341367 7.191890 14.597575 13 C 3.609450 2.431813 1.454708 4.896505 12.341255 14 C 4.488266 2.868850 2.438501 3.775516 11.377233 15 C 4.922484 3.706733 3.268937 3.606727 10.989344 16 C 5.563662 4.201004 4.199685 4.019371 11.130716 17 C 6.142142 5.139963 5.125370 4.814779 11.369239 18 C 6.390270 5.798555 5.483510 5.080200 11.231821 19 C 5.600096 5.264680 4.682382 5.041984 11.461927 20 C 4.699388 4.181889 3.470495 4.539565 11.508127 21 C 5.779418 4.328919 3.756695 2.409662 9.955123 22 C 7.087368 5.392615 5.042709 1.300336 8.874979 23 C 9.194316 7.252232 7.177297 2.307995 7.766162 24 C 9.303938 7.563769 7.249464 1.377726 6.863548 25 C 10.631865 8.976226 8.576402 2.459623 5.388563 26 C 11.808859 10.034541 9.739283 3.741032 4.831527 27 C 13.044153 11.336995 10.975069 4.879657 3.508947 28 C 13.218381 11.684893 11.179541 5.072718 2.596034 29 C 12.188296 10.800512 10.192101 4.226247 3.509627 30 C 10.859837 9.426200 8.851246 2.840477 4.833158 31 C 14.580458 13.093822 12.552305 6.477351 1.157915 32 H 2.151289 2.100886 3.128822 8.572253 16.179643 33 H 2.152411 3.226342 2.129124 7.332497 14.510529 34 H 5.895712 4.210858 4.476898 4.112610 11.214868 35 H 7.432491 6.882865 6.562949 5.482129 10.940640 36 H 6.022578 4.875157 4.031632 2.566615 9.718066 37 H 10.053622 8.029472 8.069646 3.351218 7.730191 38 H 11.847454 9.944720 9.784540 4.095362 5.635198 39 H 13.955353 12.176179 11.878799 5.845186 3.487826 40 H 12.509892 11.279377 10.571340 4.860802 3.489041 41 H 10.082470 8.799901 8.125116 2.466795 5.651722 42 H 3.931609 3.305278 2.069689 4.942462 12.126539 43 H 4.146895 2.792829 2.085988 5.114048 12.434300 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061079 3.621693 1.516433 0.000000 15 C 4.643437 4.124116 2.680858 1.558252 0.000000 16 C 5.044055 5.059084 3.892164 2.586815 1.482898 17 C 5.750012 5.746722 4.983453 3.820583 2.455483 18 C 6.301495 5.867010 5.296091 4.364250 2.818222 19 C 5.736748 4.917247 4.478465 3.862047 2.419304 20 C 4.803503 3.856177 3.151695 2.664490 1.473072 21 C 5.478313 4.791884 2.596579 1.470828 1.576191 22 C 6.614617 6.176445 3.879822 2.616659 2.672786 23 C 8.507770 8.405666 6.081316 4.784640 4.870085 24 C 8.801031 8.378538 6.032532 4.829447 4.728080 25 C 10.201198 9.648706 7.309965 6.184378 5.971423 26 C 11.284952 10.869573 8.486992 7.328472 7.192495 27 C 12.578093 12.062117 9.691728 8.580184 8.371475 28 C 12.888232 12.166330 9.869894 8.845986 8.515232 29 C 11.961647 11.098223 8.887000 7.934168 7.522582 30 C 10.595871 9.793567 7.559051 6.563249 6.187752 31 C 14.288071 13.505558 11.231980 10.244193 9.878059 32 H 1.080307 3.136551 4.463511 4.877409 5.409319 33 H 3.151942 1.080351 2.873387 4.068346 4.438810 34 H 5.145186 5.494995 4.171292 2.767290 2.225221 35 H 7.367406 6.915538 6.323491 5.352824 3.797247 36 H 5.947497 4.884287 2.758834 2.182964 2.210341 37 H 9.279945 9.328802 7.024323 5.724129 5.842192 38 H 11.210738 10.982410 8.583616 7.380105 7.363794 39 H 13.430765 13.001965 10.606491 9.474495 9.311897 40 H 12.393073 11.380215 9.274852 8.418437 7.924767 41 H 9.920179 8.982606 6.848616 5.939026 5.479275 42 H 4.144650 2.665351 1.087160 2.176873 2.906559 43 H 3.899544 3.168850 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360377 1.331323 0.000000 21 C 2.636169 3.731682 4.056137 3.629445 2.650219 22 C 3.091378 4.136459 4.653190 4.583652 3.877042 23 C 4.717550 5.571833 6.311931 6.615660 6.136519 24 C 4.830127 5.572407 6.004025 6.184092 5.776656 25 C 6.089653 6.658284 6.901671 7.105769 6.845821 26 C 7.166567 7.723522 8.080958 8.394281 8.152857 27 C 8.374538 8.828572 9.053176 9.367113 9.217000 28 C 8.649898 9.005280 9.004037 9.227813 9.162654 29 C 7.792740 8.121659 7.972557 8.082270 8.030854 30 C 6.479018 6.906749 6.853358 6.937717 6.789104 31 C 10.016962 10.301020 10.216668 10.444746 10.447306 32 H 5.567961 6.196267 6.874465 6.464305 5.641554 33 H 5.546647 6.151552 6.027465 4.908742 3.894644 34 H 1.082955 2.109839 3.401341 3.836616 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536924 6.333498 7.163368 7.574211 7.140092 38 H 7.219717 7.851066 8.391833 8.768924 8.464194 39 H 9.239500 9.694953 9.991773 10.363436 10.213711 40 H 8.287879 8.528700 8.198414 8.225741 8.250216 41 H 5.925386 6.327677 6.123199 6.071947 5.924676 42 H 4.312701 5.251538 5.268019 4.250256 2.950199 43 H 4.672538 5.867709 6.283111 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098310 4.721925 3.022168 2.507098 1.401213 27 C 7.283517 5.974112 4.405435 3.778359 2.421993 28 C 7.450352 6.306109 5.207380 4.267533 2.792530 29 C 6.489216 5.518319 4.953753 3.764739 2.421975 30 C 5.127591 4.132151 3.772631 2.485600 1.400608 31 C 8.831384 7.726926 6.621293 5.705639 4.230648 32 H 6.305173 7.330621 9.053268 9.468553 10.898848 33 H 5.004003 6.455434 8.789832 8.599770 9.773846 34 H 2.962806 3.063364 4.266272 4.680895 6.028086 35 H 4.866810 5.269601 6.682030 6.286932 6.999394 36 H 1.085497 2.131483 4.486514 3.911614 4.944738 37 H 4.931649 3.482963 1.080108 2.212364 2.944661 38 H 6.293322 4.840438 2.722226 2.734420 2.162252 39 H 8.228320 6.868843 5.067704 4.654369 3.406352 40 H 6.951792 6.156552 5.896932 4.634909 3.406481 41 H 4.471492 3.734013 4.039328 2.676202 2.146871 42 H 2.751451 4.143653 6.478286 6.199569 7.344295 43 H 3.083857 4.111748 6.089261 6.130093 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241756 13.624795 12.751696 11.375600 33 H 11.052170 12.175079 12.160378 11.019410 9.770353 34 H 6.958721 8.237773 8.685508 7.971843 6.641705 35 H 8.126975 8.983060 8.853375 7.840408 6.847787 36 H 6.263540 7.328262 7.311900 6.226968 4.936447 37 H 2.911921 4.245800 5.282111 5.310808 4.312782 38 H 1.084577 2.133419 3.385940 3.874569 3.403679 39 H 2.149253 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874062 3.394026 2.147848 1.083438 42 H 8.603046 9.718220 9.743312 8.659635 7.392075 43 H 8.494838 9.710480 9.964030 9.061232 7.747607 31 32 33 34 35 31 C 0.000000 32 H 15.038341 0.000000 33 H 13.451088 4.167932 0.000000 34 H 10.082497 5.538366 6.120296 0.000000 35 H 9.980166 7.909626 7.018595 4.186001 0.000000 36 H 8.631227 6.871812 4.861311 3.973704 5.112439 37 H 6.624390 9.746581 9.767520 4.957661 7.475124 38 H 4.586959 11.773170 11.262450 6.851305 8.501684 39 H 2.673584 14.054979 13.153409 9.021967 9.904741 40 H 2.673909 13.227801 11.204188 8.587486 8.000888 41 H 4.600792 10.747698 8.889183 6.239768 6.156268 42 H 11.051676 5.193962 2.567904 4.797551 6.237048 43 H 11.325515 4.806545 3.519890 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612518 2.250517 0.000000 39 H 8.327202 4.698256 2.460650 0.000000 40 H 6.549944 6.332820 4.958746 4.300927 0.000000 41 H 4.134376 4.786127 4.295675 4.958126 2.483392 42 H 2.487265 7.485550 8.830546 10.684783 8.928161 43 H 3.236239 6.968636 8.521751 10.577341 9.503074 41 42 43 41 H 0.000000 42 H 6.577538 0.000000 43 H 7.124440 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270214 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334642265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000011 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3155 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2112 376. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000214 -0.000000024 -0.000000841 2 9 -0.000000262 0.000001147 0.000000387 3 9 -0.000000282 0.000001489 0.000000741 4 8 -0.000000202 0.000001141 -0.000000752 5 1 0.000000018 0.000001196 -0.000001342 6 7 -0.000000673 0.000002455 0.000000119 7 7 -0.000000130 0.000002109 -0.000000993 8 7 -0.000000110 0.000001904 -0.000000101 9 7 0.000000207 -0.000000832 -0.000000115 10 7 0.000000554 -0.000003900 0.000000850 11 6 -0.000000387 0.000002316 -0.000001171 12 6 -0.000000277 0.000002479 0.000000005 13 6 -0.000000153 0.000001203 -0.000000415 14 6 0.000000052 0.000000919 -0.000000465 15 6 -0.000000313 0.000000660 0.000000301 16 6 -0.000000050 0.000000875 0.000000079 17 6 -0.000000207 0.000001118 0.000000441 18 6 -0.000000267 0.000000957 0.000001099 19 6 -0.000000365 0.000000927 0.000001224 20 6 -0.000000254 0.000001312 0.000000592 21 6 -0.000000145 0.000000450 -0.000000114 22 6 0.000000120 -0.000000141 -0.000000327 23 6 0.000000141 -0.000000879 -0.000000733 24 6 0.000000183 -0.000001158 -0.000000243 25 6 0.000000258 -0.000001741 -0.000000025 26 6 0.000000379 -0.000002031 -0.000000209 27 6 0.000000509 -0.000002663 -0.000000271 28 6 0.000000409 -0.000002736 0.000000564 29 6 0.000000265 -0.000002524 0.000000779 30 6 0.000000209 -0.000001699 0.000000577 31 6 0.000000388 -0.000003218 0.000000768 32 1 -0.000000345 0.000002869 -0.000001043 33 1 -0.000000379 0.000002188 0.000000236 34 1 -0.000000110 0.000000841 -0.000000357 35 1 -0.000000355 0.000000913 0.000001389 36 1 -0.000000059 0.000000219 0.000000252 37 1 0.000000294 -0.000001178 -0.000001054 38 1 0.000000396 -0.000002117 -0.000000799 39 1 0.000000496 -0.000003037 -0.000000299 40 1 0.000000266 -0.000002385 0.000001224 41 1 0.000000171 -0.000001436 0.000000741 42 1 -0.000000129 0.000001042 0.000000036 43 1 -0.000000072 0.000000968 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003900 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000088 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 27 28 39 DE= 3.23D-11 DEPred=-3.31D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00180 0.00256 0.00666 0.00834 Eigenvalues --- 0.01210 0.01495 0.01618 0.01672 0.01738 Eigenvalues --- 0.01806 0.01896 0.01921 0.01989 0.02093 Eigenvalues --- 0.02097 0.02137 0.02146 0.02171 0.02193 Eigenvalues --- 0.02206 0.02207 0.02221 0.02265 0.02410 Eigenvalues --- 0.02428 0.02515 0.02558 0.02590 0.02678 Eigenvalues --- 0.02793 0.03440 0.04437 0.04994 0.05729 Eigenvalues --- 0.05800 0.05913 0.06660 0.06803 0.07087 Eigenvalues --- 0.08163 0.08472 0.09131 0.09416 0.12024 Eigenvalues --- 0.12967 0.13873 0.15753 0.15837 0.15966 Eigenvalues --- 0.15999 0.16006 0.16007 0.16025 0.16109 Eigenvalues --- 0.16371 0.16612 0.18025 0.19638 0.20915 Eigenvalues --- 0.21977 0.22287 0.22721 0.22842 0.23750 Eigenvalues --- 0.23861 0.24154 0.24295 0.24615 0.24985 Eigenvalues --- 0.25183 0.25621 0.26097 0.27064 0.28262 Eigenvalues --- 0.29689 0.29972 0.30797 0.31424 0.32534 Eigenvalues --- 0.33278 0.33773 0.34250 0.34657 0.34773 Eigenvalues --- 0.35003 0.35095 0.35237 0.35295 0.35401 Eigenvalues --- 0.35420 0.35453 0.35550 0.35711 0.35937 Eigenvalues --- 0.36037 0.36120 0.37402 0.39915 0.41990 Eigenvalues --- 0.42495 0.43798 0.45396 0.45779 0.46278 Eigenvalues --- 0.46505 0.47726 0.47900 0.48883 0.49362 Eigenvalues --- 0.50545 0.50696 0.51493 0.52163 0.52874 Eigenvalues --- 0.54447 0.55376 0.56842 0.58646 0.61003 Eigenvalues --- 0.64394 0.68154 1.29804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.87659882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19068 0.80932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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-0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 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D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12552 -0.00000 -0.00000 -0.00000 -0.00001 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13507 D94 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12910 0.00000 0.00000 0.00000 0.00001 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.272728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612538 5.315338 7.281442 2 9 0 -1.115671 7.945818 3.831439 3 9 0 3.888867 9.618376 3.864480 4 8 0 3.105099 5.629116 4.901129 5 1 0 3.257126 5.388175 3.965617 6 7 0 5.277047 7.434528 0.956546 7 7 0 4.369455 6.034467 2.467782 8 7 0 4.958068 7.079224 3.088864 9 7 0 2.047230 7.544754 8.477739 10 7 0 -0.367828 9.397673 15.460517 11 6 0 4.583790 6.294025 1.190446 12 6 0 5.490541 7.902961 2.173880 13 6 0 4.934256 7.174452 4.540257 14 6 0 3.530674 6.931650 5.060426 15 6 0 2.415920 8.011398 4.920387 16 6 0 1.057810 7.521387 4.582134 17 6 0 0.114245 8.377790 4.147437 18 6 0 0.348422 9.808788 4.259162 19 6 0 1.637518 10.186838 4.203051 20 6 0 2.661793 9.350698 4.358458 21 6 0 3.062584 7.583955 6.292792 22 6 0 2.279433 6.924826 7.358523 23 6 0 0.980549 5.534045 8.859946 24 6 0 1.311204 6.769186 9.346582 25 6 0 0.950144 7.317844 10.667410 26 6 0 0.332470 6.522208 11.641494 27 6 0 -0.010143 7.052484 12.875007 28 6 0 0.268306 8.396482 13.151330 29 6 0 0.890017 9.200429 12.189981 30 6 0 1.226947 8.659696 10.958128 31 6 0 -0.084067 8.951182 14.430520 32 1 0 4.227214 5.638243 0.409507 33 1 0 6.007610 8.813834 2.438663 34 1 0 0.825971 6.470186 4.700531 35 1 0 -0.477012 10.446117 4.570860 36 1 0 3.689928 8.376050 6.689438 37 1 0 0.405233 4.750883 9.331436 38 1 0 0.122586 5.476849 11.442796 39 1 0 -0.487340 6.433523 13.626269 40 1 0 1.103910 10.240060 12.411290 41 1 0 1.708177 9.272573 10.205375 42 1 0 5.317402 8.152098 4.821907 43 1 0 5.576975 6.395793 4.960020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124946 0.000000 3 F 5.947557 5.276736 0.000000 4 O 2.827027 4.932164 4.195608 0.000000 5 H 3.701982 5.067632 4.278309 0.977931 0.000000 6 N 7.610775 7.028035 3.892597 4.851454 4.161989 7 N 5.593662 5.966526 3.876356 2.772018 1.974456 8 N 5.646377 6.180025 2.862178 2.969952 2.553732 9 N 2.567173 5.634971 5.382722 4.192957 5.145282 10 N 9.353319 11.743193 12.354603 11.737287 12.702326 11 C 6.847364 6.495161 4.322578 4.049420 3.206583 12 C 6.915337 6.811122 2.892428 4.277686 3.810855 13 C 4.690864 6.139955 2.742676 2.421592 2.516697 14 C 3.350317 4.911972 2.962614 1.379523 1.912002 15 C 3.672702 3.696247 2.422167 2.480042 2.915565 16 C 3.529962 2.338313 3.595452 2.806036 3.125328 17 C 4.630926 1.341323 3.983326 4.131400 4.341493 18 C 5.560868 2.407732 3.567461 5.047875 5.299863 19 C 5.762693 3.569358 2.346562 4.838795 5.070175 20 C 5.092043 4.064563 1.349584 3.786976 4.026206 21 C 2.868220 4.862820 3.273882 2.399985 3.205471 22 C 1.743887 5.000947 4.696150 2.898167 3.850844 23 C 1.714327 5.957908 7.077764 4.493882 5.399865 24 C 2.543477 6.139298 6.694451 4.927460 5.886305 25 C 3.989182 7.168852 7.759407 6.383230 7.345735 26 C 4.701613 8.069742 9.094843 7.342860 8.292089 27 C 6.077725 9.154581 10.147693 8.678331 9.634428 28 C 6.764318 9.432861 10.042264 9.152678 10.117326 29 C 6.301565 8.686890 8.858992 8.413573 9.368919 30 C 4.985121 7.535727 7.637063 7.028449 7.982462 31 C 8.197997 10.696517 11.307986 10.583770 11.548714 32 H 7.359639 6.751366 5.281361 4.629676 3.694526 33 H 7.416781 7.309885 2.677558 4.962937 4.651010 34 H 2.934870 2.588974 4.471176 2.437634 2.760681 35 H 6.167525 2.684423 4.499447 6.011996 6.316082 36 H 3.746195 5.607766 3.092465 3.329522 4.066192 37 H 2.445132 6.539933 8.106528 5.261956 6.109947 38 H 4.422998 8.097026 9.421676 7.191103 8.108108 39 H 6.776183 9.930787 11.161855 9.469992 10.413548 40 H 7.129301 9.154449 9.010574 9.037039 9.975296 41 H 4.921203 7.096580 6.714309 6.584921 7.511483 42 H 5.274707 6.512143 2.259945 3.356486 3.552075 43 H 4.719443 6.961881 3.799336 2.588713 2.717689 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186098 6.617649 6.142448 0.000000 10 N 15.687055 14.232503 13.667412 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816847 15.420313 12 C 1.321707 2.198746 1.341367 7.191894 14.597581 13 C 3.609449 2.431813 1.454708 4.896510 12.341267 14 C 4.488266 2.868848 2.438501 3.775518 11.377235 15 C 4.922486 3.706727 3.268937 3.606722 10.989328 16 C 5.563667 4.201000 4.199688 4.019357 11.130682 17 C 6.142154 5.139962 5.125375 4.814758 11.369183 18 C 6.390283 5.798555 5.483516 5.080177 11.231758 19 C 5.600105 5.264677 4.682385 5.041968 11.461882 20 C 4.699390 4.181884 3.470496 4.539560 11.508107 21 C 5.779419 4.328917 3.756696 2.409663 9.955123 22 C 7.087369 5.392613 5.042709 1.300335 8.874979 23 C 9.194316 7.252231 7.177299 2.307995 7.766162 24 C 9.303939 7.563768 7.249467 1.377726 6.863548 25 C 10.631866 8.976226 8.576407 2.459623 5.388563 26 C 11.808865 10.034547 9.739297 3.741036 4.831526 27 C 13.044157 11.336999 10.975082 4.879660 3.508947 28 C 13.218381 11.684893 11.179547 5.072718 2.596034 29 C 12.188293 10.800507 10.192099 4.226244 3.509627 30 C 10.859834 9.426195 8.851241 2.840473 4.833158 31 C 14.580458 13.093822 12.552311 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572251 16.179636 33 H 2.152411 3.226342 2.129124 7.332504 14.510540 34 H 5.895715 4.210854 4.476899 4.112599 11.214839 35 H 7.432505 6.882865 6.562955 5.482099 10.940556 36 H 6.022579 4.875156 4.031634 2.566618 9.718071 37 H 10.053622 8.029470 8.069646 3.351219 7.730194 38 H 11.847464 9.944732 9.784563 4.095369 5.635197 39 H 13.955359 12.176187 11.878817 5.845190 3.487826 40 H 12.509886 11.279368 10.571331 4.860798 3.489042 41 H 10.082464 8.799890 8.125103 2.466788 5.651722 42 H 3.931609 3.305279 2.069690 4.942469 12.126554 43 H 4.146894 2.792832 2.085989 5.114055 12.434323 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061079 3.621694 1.516433 0.000000 15 C 4.643436 4.124119 2.680857 1.558251 0.000000 16 C 5.044056 5.059090 3.892165 2.586814 1.482898 17 C 5.750018 5.746734 4.983456 3.820583 2.455484 18 C 6.301501 5.867023 5.296094 4.364249 2.818222 19 C 5.736750 4.917257 4.478466 3.862044 2.419302 20 C 4.803501 3.856182 3.151696 2.664490 1.473073 21 C 5.478313 4.791886 2.596580 1.470828 1.576190 22 C 6.614616 6.176447 3.879823 2.616659 2.672784 23 C 8.507769 8.405669 6.081319 4.784641 4.870081 24 C 8.801031 8.378542 6.032537 4.829449 4.728074 25 C 10.201197 9.648711 7.309974 6.184380 5.971414 26 C 11.284954 10.869586 8.487015 7.328480 7.192477 27 C 12.578094 12.062129 9.691750 8.580190 8.371456 28 C 12.888230 12.166336 9.869906 8.845989 8.515219 29 C 11.961643 11.098222 8.886998 7.934166 7.522577 30 C 10.595867 9.793564 7.559045 6.563246 6.187751 31 C 14.288069 13.505564 11.231992 10.244195 9.878044 32 H 1.080307 3.136552 4.463512 4.877409 5.409316 33 H 3.151943 1.080351 2.873388 4.068350 4.438818 34 H 5.145185 5.495000 4.171292 2.767289 2.225221 35 H 7.367413 6.915551 6.323491 5.352822 3.797246 36 H 5.947498 4.884290 2.758835 2.182965 2.210341 37 H 9.279943 9.328803 7.024324 5.724129 5.842189 38 H 11.210744 10.982430 8.583651 7.380119 7.363771 39 H 13.430767 13.001982 10.606522 9.474505 9.311873 40 H 12.393067 11.380208 9.274841 8.418431 7.924767 41 H 9.920174 8.982596 6.848596 5.939017 5.479284 42 H 4.144650 2.665350 1.087161 2.176873 2.906560 43 H 3.899546 3.168849 1.093435 2.117680 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360379 1.331323 0.000000 21 C 2.636168 3.731678 4.056132 3.629439 2.650219 22 C 3.091372 4.136449 4.653179 4.583643 3.877041 23 C 4.717538 5.571813 6.311911 6.615646 6.136515 24 C 4.830111 5.572380 6.003996 6.184072 5.776650 25 C 6.089630 6.658247 6.901631 7.105741 6.845810 26 C 7.166522 7.723451 8.080885 8.394231 8.152835 27 C 8.374493 8.828498 9.053097 9.367059 9.216976 28 C 8.649869 9.005231 9.003982 9.227775 9.162637 29 C 7.792731 8.121642 7.972535 8.082253 8.030848 30 C 6.479016 6.906742 6.853347 6.937709 6.789103 31 C 10.016930 10.300966 10.216607 10.444704 10.447287 32 H 5.567960 6.196270 6.874468 6.464304 5.641550 33 H 5.546658 6.151569 6.027484 4.908759 3.894654 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478394 4.387172 4.373173 3.697765 2.727723 37 H 5.536914 6.333480 7.163351 7.574198 7.140089 38 H 7.219657 7.850973 8.391740 8.768862 8.464167 39 H 9.239443 9.694861 9.991677 10.363370 10.213681 40 H 8.287882 8.528702 8.198412 8.225738 8.250217 41 H 5.925408 6.327706 6.123227 6.071966 5.924688 42 H 4.312703 5.251541 5.268023 4.250259 2.950201 43 H 4.672538 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423972 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778359 2.421993 28 C 7.450352 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772635 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305173 7.330619 9.053265 9.468551 10.898845 33 H 5.004007 6.455439 8.789837 8.599777 9.773855 34 H 2.962805 3.063359 4.266261 4.680880 6.028066 35 H 4.866801 5.269586 6.682005 6.286896 6.999341 36 H 1.085497 2.131484 4.486516 3.911618 4.944742 37 H 4.931650 3.482964 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722221 2.734421 2.162253 39 H 8.228326 6.868846 5.067702 4.654369 3.406352 40 H 6.951786 6.156548 5.896935 4.634909 3.406481 41 H 4.471483 3.734007 4.039333 2.676203 2.146871 42 H 2.751452 4.143655 6.478290 6.199577 7.344306 43 H 3.083857 4.111749 6.089266 6.130102 7.404866 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920905 13.241751 13.624790 12.751691 11.375596 33 H 11.052189 12.175097 12.160388 11.019411 9.770353 34 H 6.958679 8.237731 8.685483 7.971837 6.641706 35 H 8.126881 8.982960 8.853303 7.840377 6.847771 36 H 6.263554 7.328275 7.311906 6.226963 4.936440 37 H 2.911916 4.245797 5.282114 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718246 9.743325 8.659633 7.392069 43 H 8.494875 9.710517 9.964050 9.061230 7.747599 31 32 33 34 35 31 C 0.000000 32 H 15.038335 0.000000 33 H 13.451098 4.167932 0.000000 34 H 10.082470 5.538364 6.120304 0.000000 35 H 9.980087 7.909631 7.018614 4.186002 0.000000 36 H 8.631232 6.871812 4.861317 3.973703 5.112429 37 H 6.624393 9.746578 9.767524 4.957651 7.475100 38 H 4.586959 11.773168 11.262477 6.851248 8.501567 39 H 2.673584 14.054974 13.153433 9.021914 9.904617 40 H 2.673908 13.227795 11.204182 8.587491 8.000882 41 H 4.600791 10.747695 8.889173 6.239789 6.156299 42 H 11.051690 5.193963 2.567905 4.797552 6.237049 43 H 11.325536 4.806548 3.519888 4.758666 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612541 2.250501 0.000000 39 H 8.327220 4.698250 2.460649 0.000000 40 H 6.549932 6.332828 4.958746 4.300927 0.000000 41 H 4.134356 4.786137 4.295675 4.958126 2.483391 42 H 2.487267 7.485554 8.830585 10.684817 8.928149 43 H 3.236241 6.968638 8.521807 10.577392 9.503059 41 42 43 41 H 0.000000 42 H 6.577515 0.000000 43 H 7.124409 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270225 0.0637335 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7342716731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000070 -0.000048 0.000033 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2482 2428. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 -0.000000285 -0.000001021 2 9 -0.000000166 0.000001148 0.000000347 3 9 -0.000000320 0.000001326 0.000000736 4 8 0.000000014 0.000000912 -0.000000967 5 1 -0.000000093 0.000001320 -0.000000970 6 7 -0.000000366 0.000002865 -0.000000281 7 7 -0.000000042 0.000001839 -0.000000789 8 7 -0.000000308 0.000001949 -0.000000408 9 7 -0.000000034 -0.000000605 0.000000047 10 7 0.000000505 -0.000003783 0.000000988 11 6 -0.000000485 0.000002587 -0.000000559 12 6 -0.000000315 0.000002143 -0.000000151 13 6 -0.000000218 0.000001154 -0.000000480 14 6 0.000000019 0.000000785 -0.000000424 15 6 -0.000000210 0.000000999 0.000000191 16 6 -0.000000227 0.000000929 0.000000036 17 6 -0.000000320 0.000001079 0.000000529 18 6 -0.000000279 0.000000921 0.000001076 19 6 -0.000000340 0.000001383 0.000001000 20 6 -0.000000293 0.000001044 0.000000900 21 6 0.000000003 0.000000218 -0.000000088 22 6 0.000000085 -0.000000251 -0.000000160 23 6 0.000000318 -0.000000838 -0.000000888 24 6 0.000000299 -0.000001021 -0.000000297 25 6 0.000000267 -0.000001654 -0.000000067 26 6 0.000000407 -0.000002116 -0.000000420 27 6 0.000000412 -0.000002626 -0.000000016 28 6 0.000000385 -0.000002800 0.000000461 29 6 0.000000281 -0.000002301 0.000000766 30 6 0.000000199 -0.000001870 0.000000485 31 6 0.000000437 -0.000003382 0.000000783 32 1 -0.000000311 0.000002864 -0.000000989 33 1 -0.000000400 0.000002151 0.000000270 34 1 -0.000000102 0.000000883 -0.000000412 35 1 -0.000000326 0.000000827 0.000001398 36 1 -0.000000042 0.000000204 0.000000252 37 1 0.000000378 -0.000001131 -0.000001082 38 1 0.000000477 -0.000002057 -0.000000751 39 1 0.000000558 -0.000003017 -0.000000295 40 1 0.000000239 -0.000002432 0.000001223 41 1 0.000000151 -0.000001448 0.000000737 42 1 -0.000000228 0.000001089 0.000000028 43 1 -0.000000022 0.000001000 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003783 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 0.000000189 RMS 0.000000064 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 40 DE= -3.50D-11 DEPred=-2.27D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00191 0.00206 0.00669 0.00761 Eigenvalues --- 0.01234 0.01487 0.01621 0.01661 0.01742 Eigenvalues --- 0.01807 0.01884 0.01919 0.01956 0.02091 Eigenvalues --- 0.02098 0.02138 0.02144 0.02168 0.02187 Eigenvalues --- 0.02193 0.02207 0.02217 0.02264 0.02421 Eigenvalues --- 0.02465 0.02518 0.02557 0.02598 0.02666 Eigenvalues --- 0.02782 0.03436 0.04478 0.04880 0.05746 Eigenvalues --- 0.05788 0.05940 0.06621 0.06727 0.06944 Eigenvalues --- 0.08067 0.08451 0.09088 0.09684 0.12096 Eigenvalues --- 0.12955 0.13753 0.15723 0.15827 0.15941 Eigenvalues --- 0.15972 0.15999 0.16006 0.16008 0.16104 Eigenvalues --- 0.16339 0.16597 0.18011 0.19564 0.20883 Eigenvalues --- 0.21965 0.22314 0.22589 0.22815 0.23742 Eigenvalues --- 0.23779 0.24167 0.24288 0.24610 0.24968 Eigenvalues --- 0.25180 0.25504 0.26074 0.26976 0.28150 Eigenvalues --- 0.28359 0.29831 0.30783 0.31281 0.31933 Eigenvalues --- 0.32613 0.33358 0.34308 0.34657 0.34809 Eigenvalues --- 0.34995 0.35100 0.35238 0.35291 0.35391 Eigenvalues --- 0.35417 0.35449 0.35549 0.35705 0.35936 Eigenvalues --- 0.36041 0.36083 0.36598 0.39839 0.41968 Eigenvalues --- 0.42485 0.43369 0.45545 0.45764 0.46185 Eigenvalues --- 0.46489 0.47751 0.48093 0.48796 0.49068 Eigenvalues --- 0.50522 0.50827 0.51619 0.52143 0.52918 Eigenvalues --- 0.54428 0.55367 0.56774 0.58677 0.60657 Eigenvalues --- 0.64398 0.66951 1.29579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.34540966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82197 0.17803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 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-0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.369670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612480 5.315365 7.281422 2 9 0 -1.115668 7.945820 3.831356 3 9 0 3.888868 9.618384 3.864486 4 8 0 3.105083 5.629129 4.901132 5 1 0 3.257142 5.388174 3.965628 6 7 0 5.277059 7.434509 0.956569 7 7 0 4.369515 6.034428 2.467816 8 7 0 4.958081 7.079218 3.088889 9 7 0 2.047202 7.544767 8.477735 10 7 0 -0.367740 9.397631 15.460567 11 6 0 4.583847 6.293979 1.190477 12 6 0 5.490526 7.902966 2.173898 13 6 0 4.934246 7.174463 4.540279 14 6 0 3.530657 6.931664 5.060429 15 6 0 2.415902 8.011410 4.920371 16 6 0 1.057799 7.521396 4.582097 17 6 0 0.114241 8.377796 4.147378 18 6 0 0.348415 9.808794 4.259098 19 6 0 1.637511 10.186848 4.203008 20 6 0 2.661783 9.350708 4.358441 21 6 0 3.062550 7.583973 6.292786 22 6 0 2.279392 6.924846 7.358513 23 6 0 0.980503 5.534066 8.859931 24 6 0 1.311174 6.769199 9.346576 25 6 0 0.950134 7.317847 10.667414 26 6 0 0.332480 6.522202 11.641503 27 6 0 -0.010110 7.052467 12.875027 28 6 0 0.268344 8.396463 13.151357 29 6 0 0.890036 9.200418 12.190002 30 6 0 1.226942 8.659696 10.958138 31 6 0 -0.084002 8.951150 14.430560 32 1 0 4.227306 5.638172 0.409544 33 1 0 6.007555 8.813864 2.438672 34 1 0 0.825959 6.470195 4.700494 35 1 0 -0.477026 10.446124 4.570776 36 1 0 3.689888 8.376071 6.689436 37 1 0 0.405182 4.750906 9.331419 38 1 0 0.122595 5.476844 11.442800 39 1 0 -0.487291 6.433499 13.626294 40 1 0 1.103933 10.240048 12.411317 41 1 0 1.708158 9.272579 10.205382 42 1 0 5.317386 8.152112 4.821925 43 1 0 5.576961 6.395809 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124942 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932161 4.195606 0.000000 5 H 3.701986 5.067647 4.278316 0.977931 0.000000 6 N 7.610760 7.028001 3.892605 4.851438 4.161970 7 N 5.593666 5.966565 3.876397 2.772018 1.974452 8 N 5.646375 6.180022 2.862190 2.969947 2.553722 9 N 2.567174 5.635017 5.382721 4.192954 5.145285 10 N 9.353319 11.743326 12.354616 11.737281 12.702328 11 C 6.847358 6.495174 4.322614 4.049411 3.206570 12 C 6.915325 6.811080 2.892415 4.277672 3.810838 13 C 4.690868 6.139953 2.742674 2.421592 2.516691 14 C 3.350319 4.911972 2.962610 1.379523 1.912005 15 C 3.672697 3.696246 2.422166 2.480041 2.915577 16 C 3.529957 2.338313 3.595452 2.806034 3.125345 17 C 4.630921 1.341323 3.983327 4.131398 4.341509 18 C 5.560863 2.407732 3.567461 5.047873 5.299877 19 C 5.762690 3.569359 2.346562 4.838795 5.070190 20 C 5.092038 4.064562 1.349584 3.786975 4.026219 21 C 2.868220 4.862825 3.273876 2.399984 3.205474 22 C 1.743887 5.000966 4.696146 2.898166 3.850847 23 C 1.714327 5.957940 7.077762 4.493881 5.399868 24 C 2.543477 6.139352 6.694451 4.927458 5.886308 25 C 3.989182 7.168930 7.759410 6.383226 7.345737 26 C 4.701613 8.069833 9.094846 7.342854 8.292088 27 C 6.077725 9.154688 10.147699 8.678324 9.634428 28 C 6.764318 9.432973 10.042273 9.152674 10.117328 29 C 6.301565 8.686991 8.859001 8.413570 9.368924 30 C 4.985121 7.535812 7.637069 7.028447 7.982466 31 C 8.197997 10.696641 11.307997 10.583765 11.548716 32 H 7.359635 6.751401 5.281407 4.629669 3.694517 33 H 7.416765 7.309813 2.677506 4.962921 4.650991 34 H 2.934865 2.588974 4.471176 2.437633 2.760697 35 H 6.167522 2.684422 4.499447 6.011995 6.316097 36 H 3.746197 5.607771 3.092454 3.329522 4.066194 37 H 2.445132 6.539966 8.106526 5.261956 6.109951 38 H 4.422997 8.097111 9.421677 7.191095 8.108104 39 H 6.776183 9.930899 11.161861 9.469984 10.413546 40 H 7.129302 9.154552 9.010585 9.037037 9.975302 41 H 4.921203 7.096653 6.714315 6.584921 7.511490 42 H 5.274712 6.512140 2.259936 3.356486 3.552070 43 H 4.719448 6.961880 3.799333 2.588715 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186090 6.617658 6.142444 0.000000 10 N 15.687052 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088209 7.816851 15.420322 12 C 1.321707 2.198747 1.341367 7.191881 14.597565 13 C 3.609449 2.431811 1.454707 4.896500 12.341241 14 C 4.488256 2.868860 2.438500 3.775515 11.377231 15 C 4.922476 3.706763 3.268942 3.606734 10.989359 16 C 5.563647 4.201038 4.199689 4.019385 11.130747 17 C 6.142128 5.140005 5.125376 4.814796 11.369285 18 C 6.390263 5.798601 5.483519 5.080215 11.231868 19 C 5.600093 5.264725 4.682393 5.041996 11.461961 20 C 4.699386 4.181929 3.470506 4.539572 11.508146 21 C 5.779412 4.328931 3.756697 2.409662 9.955122 22 C 7.087359 5.392623 5.042707 1.300335 8.874979 23 C 9.194304 7.252235 7.177294 2.307995 7.766163 24 C 9.303929 7.563774 7.249461 1.377726 6.863549 25 C 10.631858 8.976232 8.576399 2.459623 5.388564 26 C 11.808852 10.034546 9.739285 3.741035 4.831527 27 C 13.044147 11.337000 10.975069 4.879659 3.508947 28 C 13.218375 11.684899 11.179536 5.072718 2.596034 29 C 12.188291 10.800518 10.192092 4.226244 3.509628 30 C 10.859831 9.426207 8.851237 2.840474 4.833159 31 C 14.580453 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100887 3.128824 8.572262 16.179657 33 H 2.152411 3.226343 2.129125 7.332481 14.510511 34 H 5.895690 4.210882 4.476897 4.112625 11.214900 35 H 7.432484 6.882911 6.562959 5.482146 10.940697 36 H 6.022576 4.875168 4.031635 2.566612 9.718059 37 H 10.053608 8.029472 8.069641 3.351218 7.730195 38 H 11.847447 9.944726 9.784547 4.095367 5.635198 39 H 13.955346 12.176184 11.878802 5.845188 3.487825 40 H 12.509888 11.279383 10.571328 4.860799 3.489042 41 H 10.082465 8.799908 8.125103 2.466789 5.651723 42 H 3.931611 3.305280 2.069690 4.942461 12.126528 43 H 4.146899 2.792812 2.085987 5.114035 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092372 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621681 1.516433 0.000000 15 C 4.643454 4.124099 2.680860 1.558251 0.000000 16 C 5.044071 5.059060 3.892165 2.586815 1.482898 17 C 5.750037 5.746697 4.983455 3.820583 2.455483 18 C 6.301527 5.866988 5.296093 4.364249 2.818221 19 C 5.736781 4.917228 4.478468 3.862045 2.419304 20 C 4.803532 3.856161 3.151698 2.664490 1.473073 21 C 5.478319 4.791875 2.596580 1.470828 1.576191 22 C 6.614618 6.176434 3.879820 2.616659 2.672788 23 C 8.507766 8.405655 6.081315 4.784641 4.870086 24 C 8.801032 8.378528 6.032527 4.829447 4.728086 25 C 10.201201 9.648696 7.309958 6.184377 5.971432 26 C 11.284952 10.869568 8.486995 7.328474 7.192496 27 C 12.578094 12.062111 9.691727 8.580185 8.371479 28 C 12.888237 12.166320 9.869883 8.845985 8.515245 29 C 11.961654 11.098209 8.886979 7.934163 7.522602 30 C 10.595878 9.793553 7.559030 6.563244 6.187773 31 C 14.288077 13.505548 11.231967 10.244191 9.878073 32 H 1.080307 3.136553 4.463511 4.877415 5.409345 33 H 3.151944 1.080351 2.873391 4.068330 4.438776 34 H 5.145191 5.494971 4.171293 2.767291 2.225221 35 H 7.367439 6.915516 6.323493 5.352823 3.797246 36 H 5.947505 4.884282 2.758834 2.182964 2.210341 37 H 9.279938 9.328790 7.024320 5.724130 5.842194 38 H 11.210736 10.982409 8.583630 7.380112 7.363787 39 H 13.430764 13.001961 10.606496 9.474498 9.311896 40 H 12.393083 11.380198 9.274824 8.418429 7.924794 41 H 9.920189 8.982588 6.848586 5.939017 5.479305 42 H 4.144653 2.665352 1.087160 2.176873 2.906561 43 H 3.899537 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735156 2.360377 1.331323 0.000000 21 C 2.636171 3.731682 4.056136 3.629444 2.650218 22 C 3.091383 4.136464 4.653193 4.583654 3.877043 23 C 4.717554 5.571837 6.311933 6.615661 6.136520 24 C 4.830140 5.572422 6.004038 6.184102 5.776662 25 C 6.089671 6.658309 6.901695 7.105786 6.845831 26 C 7.166567 7.723520 8.080955 8.394280 8.152858 27 C 8.374545 8.828580 9.053182 9.367119 9.217004 28 C 8.649925 9.005317 9.004075 9.227841 9.162669 29 C 7.792784 8.121722 7.972623 8.082317 8.030879 30 C 6.479061 6.906810 6.853421 6.937762 6.789129 31 C 10.016992 10.301062 10.216710 10.444778 10.447323 32 H 5.567990 6.196309 6.874515 6.464353 5.641594 33 H 5.546605 6.151502 6.027412 4.908691 3.894600 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331237 36 H 3.478396 4.387175 4.373176 3.697767 2.727719 37 H 5.536929 6.333503 7.163372 7.574213 7.140094 38 H 7.219698 7.851037 8.391803 8.768905 8.464186 39 H 9.239497 9.694946 9.991765 10.363432 10.213710 40 H 8.287936 8.528784 8.198504 8.225806 8.250250 41 H 5.925448 6.327766 6.123293 6.072015 5.924712 42 H 4.312702 5.251539 5.268021 4.250257 2.950200 43 H 4.672539 5.867710 6.283112 5.519453 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230649 32 H 6.305183 7.330626 9.053266 9.468558 10.898856 33 H 5.003986 6.455418 8.789818 8.599755 9.773830 34 H 2.962808 3.063371 4.266279 4.680910 6.028106 35 H 4.866808 5.269604 6.682032 6.286947 6.999421 36 H 1.085497 2.131483 4.486514 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751454 4.143654 6.478288 6.199568 7.344292 43 H 3.083854 4.111742 6.089255 6.130081 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241760 13.624807 12.751713 11.375616 33 H 11.052162 12.175069 12.160361 11.019386 9.770329 34 H 6.958724 8.237782 8.685536 7.971886 6.641748 35 H 8.126970 8.983068 8.853421 7.840488 6.847863 36 H 6.263544 7.328264 7.311895 6.226953 4.936432 37 H 2.911917 4.245799 5.282114 5.310813 4.312788 38 H 1.084578 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394027 2.147848 1.083438 42 H 8.603054 9.718224 9.743304 8.659615 7.392055 43 H 8.494837 9.710473 9.964005 9.061191 7.747568 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451070 4.167933 0.000000 34 H 10.082527 5.538382 6.120258 0.000000 35 H 9.980218 7.909678 7.018542 4.186002 0.000000 36 H 8.631220 6.871824 4.861300 3.973706 5.112436 37 H 6.624393 9.746576 9.767506 4.957669 7.475127 38 H 4.586959 11.773166 11.262450 6.851289 8.501648 39 H 2.673584 14.054980 13.153404 9.021966 9.904729 40 H 2.673909 13.227823 11.204158 8.587541 8.000999 41 H 4.600792 10.747719 8.889151 6.239826 6.156380 42 H 11.051666 5.193966 2.567907 4.797552 6.237049 43 H 11.325487 4.806534 3.519914 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612531 2.250504 0.000000 39 H 8.327208 4.698252 2.460649 0.000000 40 H 6.549923 6.332827 4.958746 4.300927 0.000000 41 H 4.134350 4.786135 4.295675 4.958126 2.483392 42 H 2.487269 7.485552 8.830566 10.684793 8.928132 43 H 3.236237 6.968629 8.521768 10.577343 9.503021 41 42 43 41 H 0.000000 42 H 6.577505 0.000000 43 H 7.124384 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326049057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000066 0.000040 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3155 2972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000185 -0.000000215 -0.000000922 2 9 -0.000000297 0.000001111 0.000000446 3 9 -0.000000323 0.000001479 0.000000806 4 8 0.000000081 0.000000859 -0.000000810 5 1 -0.000000086 0.000001462 -0.000000869 6 7 -0.000000206 0.000002870 -0.000000667 7 7 -0.000000348 0.000002100 -0.000000644 8 7 -0.000000311 0.000001506 -0.000000797 9 7 0.000000261 -0.000000648 0.000000085 10 7 0.000000436 -0.000003714 0.000001025 11 6 0.000000002 0.000002933 -0.000000430 12 6 -0.000000614 0.000001993 -0.000000211 13 6 -0.000000082 0.000001165 -0.000000283 14 6 -0.000000279 0.000000441 -0.000000338 15 6 0.000000054 0.000001227 0.000000286 16 6 -0.000000143 0.000000931 0.000000065 17 6 -0.000000095 0.000001017 0.000000386 18 6 -0.000000388 0.000001232 0.000001052 19 6 -0.000000298 0.000001004 0.000001304 20 6 -0.000000442 0.000000940 0.000000528 21 6 -0.000000081 0.000000390 -0.000000319 22 6 -0.000000005 -0.000000202 -0.000000313 23 6 0.000000243 -0.000001008 -0.000000766 24 6 0.000000169 -0.000001098 -0.000000333 25 6 0.000000271 -0.000001641 -0.000000054 26 6 0.000000378 -0.000002255 -0.000000278 27 6 0.000000396 -0.000002719 0.000000007 28 6 0.000000390 -0.000002712 0.000000500 29 6 0.000000300 -0.000002262 0.000000820 30 6 0.000000235 -0.000001721 0.000000522 31 6 0.000000528 -0.000003514 0.000000560 32 1 -0.000000373 0.000002957 -0.000000897 33 1 -0.000000373 0.000002064 0.000000249 34 1 -0.000000091 0.000000881 -0.000000360 35 1 -0.000000312 0.000000803 0.000001381 36 1 -0.000000092 0.000000117 0.000000233 37 1 0.000000316 -0.000001093 -0.000001131 38 1 0.000000425 -0.000001998 -0.000000752 39 1 0.000000516 -0.000003008 -0.000000354 40 1 0.000000236 -0.000002434 0.000001191 41 1 0.000000125 -0.000001444 0.000000785 42 1 -0.000000185 0.000001087 0.000000017 43 1 -0.000000120 0.000001120 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000088 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 41 DE= 1.18D-11 DEPred=-2.37D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00031 0.00178 0.00217 0.00669 0.00877 Eigenvalues --- 0.01234 0.01496 0.01623 0.01693 0.01739 Eigenvalues --- 0.01803 0.01900 0.01921 0.02003 0.02096 Eigenvalues --- 0.02098 0.02140 0.02146 0.02175 0.02194 Eigenvalues --- 0.02202 0.02207 0.02228 0.02267 0.02425 Eigenvalues --- 0.02449 0.02525 0.02560 0.02588 0.02687 Eigenvalues --- 0.02843 0.03426 0.04613 0.04994 0.05691 Eigenvalues --- 0.05848 0.06049 0.06640 0.06892 0.07013 Eigenvalues --- 0.08144 0.08434 0.09131 0.09850 0.12067 Eigenvalues --- 0.13029 0.13929 0.15744 0.15793 0.15951 Eigenvalues --- 0.15995 0.16002 0.16006 0.16017 0.16112 Eigenvalues --- 0.16421 0.16636 0.18016 0.19669 0.20953 Eigenvalues --- 0.21908 0.22327 0.22532 0.22817 0.23729 Eigenvalues --- 0.23796 0.24173 0.24281 0.24623 0.24981 Eigenvalues --- 0.25163 0.25621 0.26106 0.27090 0.28181 Eigenvalues --- 0.28384 0.29795 0.30798 0.31292 0.31694 Eigenvalues --- 0.32718 0.33379 0.34306 0.34648 0.34804 Eigenvalues --- 0.34984 0.35086 0.35239 0.35290 0.35389 Eigenvalues --- 0.35416 0.35448 0.35549 0.35707 0.35928 Eigenvalues --- 0.36021 0.36075 0.36606 0.39872 0.41953 Eigenvalues --- 0.42474 0.42746 0.45197 0.45770 0.46312 Eigenvalues --- 0.46545 0.47760 0.48055 0.48985 0.49307 Eigenvalues --- 0.50569 0.50866 0.51646 0.52168 0.52984 Eigenvalues --- 0.54404 0.55367 0.56796 0.58637 0.60617 Eigenvalues --- 0.64405 0.67092 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.14802367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40685 0.59315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 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1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 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0.00000 0.00000 -0.00000 -0.00000 0.01696 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D95 -0.00564 -0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.335019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612495 5.315358 7.281428 2 9 0 -1.115667 7.945806 3.831375 3 9 0 3.888865 9.618384 3.864490 4 8 0 3.105092 5.629124 4.901133 5 1 0 3.257140 5.388173 3.965626 6 7 0 5.277054 7.434522 0.956562 7 7 0 4.369498 6.034443 2.467805 8 7 0 4.958076 7.079224 3.088881 9 7 0 2.047212 7.544762 8.477738 10 7 0 -0.367763 9.397646 15.460553 11 6 0 4.583831 6.293998 1.190468 12 6 0 5.490528 7.902970 2.173893 13 6 0 4.934249 7.174463 4.540272 14 6 0 3.530663 6.931659 5.060429 15 6 0 2.415906 8.011405 4.920377 16 6 0 1.057803 7.521388 4.582109 17 6 0 0.114242 8.377785 4.147390 18 6 0 0.348413 9.808784 4.259108 19 6 0 1.637508 10.186840 4.203016 20 6 0 2.661782 9.350704 4.358446 21 6 0 3.062560 7.583967 6.292788 22 6 0 2.279405 6.924839 7.358518 23 6 0 0.980515 5.534061 8.859936 24 6 0 1.311183 6.769195 9.346579 25 6 0 0.950138 7.317846 10.667414 26 6 0 0.332464 6.522209 11.641497 27 6 0 -0.010132 7.052477 12.875018 28 6 0 0.268336 8.396470 13.151351 29 6 0 0.890047 9.200418 12.190003 30 6 0 1.226959 8.659692 10.958142 31 6 0 -0.084018 8.951161 14.430549 32 1 0 4.227280 5.638198 0.409532 33 1 0 6.007567 8.813861 2.438671 34 1 0 0.825966 6.470187 4.700508 35 1 0 -0.477030 10.446112 4.570787 36 1 0 3.689899 8.376065 6.689437 37 1 0 0.405194 4.750901 9.331425 38 1 0 0.122567 5.476853 11.442791 39 1 0 -0.487329 6.433515 13.626278 40 1 0 1.103954 10.240045 12.411320 41 1 0 1.708190 9.272570 10.205390 42 1 0 5.317389 8.152111 4.821921 43 1 0 5.576967 6.395808 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067638 4.278316 0.977931 0.000000 6 N 7.610767 7.028004 3.892604 4.851445 4.161978 7 N 5.593668 5.966546 3.876386 2.772020 1.974455 8 N 5.646378 6.180018 2.862187 2.969949 2.553726 9 N 2.567174 5.635010 5.382718 4.192956 5.145284 10 N 9.353319 11.743295 12.354606 11.737283 12.702328 11 C 6.847363 6.495163 4.322605 4.049416 3.206577 12 C 6.915331 6.811086 2.892419 4.277677 3.810844 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480042 2.915574 16 C 3.529954 2.338313 3.595453 2.806034 3.125338 17 C 4.630920 1.341323 3.983327 4.131397 4.341500 18 C 5.560863 2.407731 3.567461 5.047874 5.299870 19 C 5.762690 3.569359 2.346562 4.838796 5.070184 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000962 4.696145 2.898167 3.850846 23 C 1.714327 5.957929 7.077760 4.493883 5.399868 24 C 2.543477 6.139340 6.694447 4.927459 5.886308 25 C 3.989182 7.168913 7.759405 6.383228 7.345737 26 C 4.701613 8.069803 9.094841 7.342858 8.292090 27 C 6.077725 9.154656 10.147692 8.678328 9.634429 28 C 6.764319 9.432948 10.042265 9.152676 10.117328 29 C 6.301565 8.686979 8.858994 8.413571 9.368922 30 C 4.985121 7.535804 7.637063 7.028448 7.982465 31 C 8.197997 10.696613 11.307988 10.583767 11.548716 32 H 7.359639 6.751381 5.281395 4.629673 3.694522 33 H 7.416771 7.309830 2.677521 4.962926 4.650998 34 H 2.934861 2.588973 4.471177 2.437632 2.760691 35 H 6.167522 2.684421 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261958 6.109951 38 H 4.422997 8.097074 9.421673 7.191100 8.108107 39 H 6.776183 9.930860 11.161854 9.469989 10.413548 40 H 7.129302 9.154546 9.010577 9.037037 9.975300 41 H 4.921203 7.096657 6.714309 6.584920 7.511487 42 H 5.274712 6.512139 2.259936 3.356485 3.552072 43 H 4.719452 6.961878 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142445 0.000000 10 N 15.687051 14.232508 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896503 12.341248 14 C 4.488260 2.868857 2.438500 3.775516 11.377232 15 C 4.922479 3.706753 3.268940 3.606731 10.989349 16 C 5.563651 4.201025 4.199687 4.019379 11.130730 17 C 6.142129 5.139987 5.125371 4.814791 11.369261 18 C 6.390261 5.798581 5.483514 5.080212 11.231843 19 C 5.600091 5.264706 4.682387 5.041992 11.461941 20 C 4.699385 4.181914 3.470501 4.539569 11.508133 21 C 5.779414 4.328927 3.756696 2.409663 9.955122 22 C 7.087363 5.392621 5.042709 1.300335 8.874979 23 C 9.194309 7.252236 7.177298 2.307995 7.766163 24 C 9.303933 7.563774 7.249464 1.377726 6.863548 25 C 10.631860 8.976232 8.576402 2.459623 5.388563 26 C 11.808857 10.034549 9.739291 3.741036 4.831527 27 C 13.044151 11.337003 10.975075 4.879659 3.508947 28 C 13.218376 11.684899 11.179539 5.072718 2.596034 29 C 12.188290 10.800514 10.192092 4.226244 3.509628 30 C 10.859830 9.426203 8.851236 2.840473 4.833159 31 C 14.580453 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332486 14.510515 34 H 5.895698 4.210874 4.476897 4.112618 11.214882 35 H 7.432481 6.882891 6.562953 5.482143 10.940668 36 H 6.022576 4.875164 4.031634 2.566613 9.718062 37 H 10.053614 8.029475 8.069645 3.351218 7.730195 38 H 11.847455 9.944733 9.784557 4.095369 5.635197 39 H 13.955352 12.176188 11.878810 5.845189 3.487826 40 H 12.509884 11.279377 10.571325 4.860797 3.489042 41 H 10.082462 8.799901 8.125099 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126533 43 H 4.146898 2.792818 2.085987 5.114041 12.434287 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643448 4.124104 2.680859 1.558252 0.000000 16 C 5.044064 5.059067 3.892164 2.586814 1.482898 17 C 5.750024 5.746702 4.983453 3.820583 2.455483 18 C 6.301511 5.866992 5.296093 4.364250 2.818222 19 C 5.736766 4.917232 4.478467 3.862046 2.419304 20 C 4.803520 3.856165 3.151697 2.664491 1.473072 21 C 5.478317 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879822 2.616659 2.672786 23 C 8.507769 8.405660 6.081318 4.784641 4.870083 24 C 8.801033 8.378532 6.032531 4.829448 4.728082 25 C 10.201201 9.648700 7.309963 6.184378 5.971426 26 C 11.284955 10.869574 8.487005 7.328477 7.192488 27 C 12.578096 12.062117 9.691737 8.580188 8.371469 28 C 12.888235 12.166323 9.869890 8.845986 8.515237 29 C 11.961651 11.098209 8.886982 7.934163 7.522596 30 C 10.595874 9.793553 7.559031 6.563244 6.187768 31 C 14.288075 13.505550 11.231974 10.244192 9.878063 32 H 1.080307 3.136552 4.463511 4.877413 5.409336 33 H 3.151943 1.080351 2.873390 4.068336 4.438787 34 H 5.145190 5.494979 4.171292 2.767289 2.225221 35 H 7.367423 6.915520 6.323493 5.352825 3.797247 36 H 5.947502 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328795 7.024324 5.724130 5.842190 38 H 11.210742 10.982419 8.583643 7.380117 7.363779 39 H 13.430768 13.001969 10.606508 9.474502 9.311886 40 H 12.393077 11.380196 9.274823 8.418428 7.924788 41 H 9.920183 8.982585 6.848582 5.939015 5.479303 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899540 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091380 4.136462 4.653193 4.583653 3.877043 23 C 4.717547 5.571829 6.311927 6.615656 6.136517 24 C 4.830132 5.572414 6.004031 6.184095 5.776658 25 C 6.089660 6.658296 6.901683 7.105776 6.845824 26 C 7.166550 7.723498 8.080934 8.394264 8.152848 27 C 8.374527 8.828555 9.053158 9.367100 9.216993 28 C 8.649910 9.005298 9.004056 9.227825 9.162659 29 C 7.792775 8.121713 7.972613 8.082307 8.030872 30 C 6.479055 6.906805 6.853416 6.937756 6.789124 31 C 10.016975 10.301040 10.216688 10.444759 10.447311 32 H 5.567978 6.196289 6.874492 6.464332 5.641578 33 H 5.546619 6.151517 6.027428 4.908707 3.894614 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697771 2.727722 37 H 5.536921 6.333495 7.163365 7.574207 7.140090 38 H 7.219678 7.851010 8.391777 8.768887 8.464176 39 H 9.239476 9.694916 9.991735 10.363410 10.213697 40 H 8.287930 8.528779 8.198499 8.225799 8.250244 41 H 5.925448 6.327770 6.123299 6.072016 5.924711 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305180 7.330625 9.053268 9.468558 10.898854 33 H 5.003991 6.455423 8.789824 8.599760 9.773836 34 H 2.962806 3.063366 4.266270 4.680899 6.028094 35 H 4.866812 5.269605 6.682027 6.286940 6.999408 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039333 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199570 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455805 3.723067 32 H 11.920910 13.241759 13.624803 12.751707 11.375611 33 H 11.052171 12.175077 12.160366 11.019388 9.770331 34 H 6.958705 8.237763 8.685520 7.971876 6.641740 35 H 8.126945 8.983039 8.853399 7.840478 6.847859 36 H 6.263549 7.328268 7.311897 6.226953 4.936431 37 H 2.911916 4.245798 5.282115 5.310814 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603062 9.718232 9.743308 8.659615 7.392054 43 H 8.494855 9.710492 9.964019 9.061199 7.747573 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082510 5.538377 6.120271 0.000000 35 H 9.980193 7.909653 7.018558 4.186002 0.000000 36 H 8.631222 6.871820 4.861303 3.973704 5.112442 37 H 6.624393 9.746579 9.767512 4.957659 7.475120 38 H 4.586959 11.773169 11.262461 6.851268 8.501617 39 H 2.673584 14.054980 13.153414 9.021944 9.904694 40 H 2.673909 13.227814 11.204158 8.587534 8.000995 41 H 4.600791 10.747712 8.889150 6.239824 6.156390 42 H 11.051671 5.193964 2.567906 4.797551 6.237050 43 H 11.325502 4.806539 3.519905 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612538 2.250501 0.000000 39 H 8.327214 4.698251 2.460649 0.000000 40 H 6.549921 6.332829 4.958746 4.300927 0.000000 41 H 4.134346 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830578 10.684804 8.928129 43 H 3.236238 6.968637 8.521791 10.577366 9.503024 41 42 43 41 H 0.000000 42 H 6.577499 0.000000 43 H 7.124382 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330607175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000030 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2699 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2831 1363. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000145 -0.000000231 -0.000000992 2 9 -0.000000250 0.000001113 0.000000354 3 9 -0.000000360 0.000001372 0.000000766 4 8 -0.000000029 0.000000870 -0.000000934 5 1 -0.000000074 0.000001312 -0.000000972 6 7 -0.000000399 0.000002766 -0.000000414 7 7 -0.000000163 0.000001960 -0.000000786 8 7 -0.000000355 0.000001753 -0.000000406 9 7 0.000000078 -0.000000683 0.000000058 10 7 0.000000524 -0.000003824 0.000000955 11 6 -0.000000271 0.000002629 -0.000000626 12 6 -0.000000362 0.000002208 -0.000000107 13 6 -0.000000150 0.000001157 -0.000000330 14 6 -0.000000058 0.000000967 -0.000000385 15 6 -0.000000154 0.000000826 0.000000126 16 6 -0.000000156 0.000000939 0.000000060 17 6 -0.000000241 0.000001080 0.000000505 18 6 -0.000000327 0.000001032 0.000001060 19 6 -0.000000332 0.000001146 0.000001128 20 6 -0.000000217 0.000001134 0.000000726 21 6 -0.000000080 0.000000281 -0.000000035 22 6 0.000000089 -0.000000181 -0.000000282 23 6 0.000000288 -0.000000873 -0.000000765 24 6 0.000000223 -0.000001051 -0.000000306 25 6 0.000000273 -0.000001679 -0.000000020 26 6 0.000000439 -0.000002119 -0.000000427 27 6 0.000000453 -0.000002837 -0.000000075 28 6 0.000000413 -0.000002816 0.000000385 29 6 0.000000324 -0.000002215 0.000000661 30 6 0.000000200 -0.000001867 0.000000472 31 6 0.000000369 -0.000003244 0.000000963 32 1 -0.000000311 0.000002899 -0.000000964 33 1 -0.000000416 0.000002165 0.000000257 34 1 -0.000000092 0.000000871 -0.000000392 35 1 -0.000000323 0.000000853 0.000001419 36 1 -0.000000072 0.000000188 0.000000220 37 1 0.000000338 -0.000001132 -0.000001111 38 1 0.000000450 -0.000002032 -0.000000736 39 1 0.000000554 -0.000003035 -0.000000266 40 1 0.000000205 -0.000002393 0.000001220 41 1 0.000000088 -0.000001425 0.000000759 42 1 -0.000000187 0.000001070 0.000000009 43 1 -0.000000073 0.000001047 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 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 0.000000246 RMS 0.000000057 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 42 DE= -1.91D-11 DEPred=-1.34D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00070 0.00149 0.00223 0.00653 0.00757 Eigenvalues --- 0.01213 0.01478 0.01621 0.01657 0.01739 Eigenvalues --- 0.01804 0.01885 0.01922 0.01950 0.02090 Eigenvalues --- 0.02098 0.02138 0.02144 0.02166 0.02184 Eigenvalues --- 0.02194 0.02207 0.02218 0.02266 0.02421 Eigenvalues --- 0.02451 0.02525 0.02560 0.02591 0.02701 Eigenvalues --- 0.02822 0.03439 0.04431 0.04895 0.05735 Eigenvalues --- 0.05834 0.06015 0.06591 0.06704 0.06962 Eigenvalues --- 0.08065 0.08395 0.08957 0.09295 0.11919 Eigenvalues --- 0.12955 0.13764 0.15714 0.15825 0.15940 Eigenvalues --- 0.15973 0.15999 0.16006 0.16009 0.16105 Eigenvalues --- 0.16335 0.16589 0.18001 0.19573 0.20883 Eigenvalues --- 0.21956 0.22302 0.22583 0.22829 0.23748 Eigenvalues --- 0.23777 0.24126 0.24289 0.24614 0.24974 Eigenvalues --- 0.25168 0.25564 0.26088 0.27025 0.28026 Eigenvalues --- 0.28501 0.29708 0.30838 0.31272 0.32001 Eigenvalues --- 0.32559 0.33357 0.34260 0.34685 0.34795 Eigenvalues --- 0.34992 0.35096 0.35241 0.35292 0.35392 Eigenvalues --- 0.35418 0.35450 0.35548 0.35708 0.35934 Eigenvalues --- 0.36046 0.36092 0.36583 0.39843 0.41987 Eigenvalues --- 0.42491 0.43396 0.45478 0.45765 0.46200 Eigenvalues --- 0.46477 0.47700 0.47983 0.48865 0.49133 Eigenvalues --- 0.50509 0.50890 0.51670 0.52260 0.53006 Eigenvalues --- 0.54438 0.55345 0.56768 0.58669 0.60501 Eigenvalues --- 0.64409 0.66779 1.29585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.70646085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25947 0.74053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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0.01696 D91 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000011 0.000004 NO Predicted change in Energy=-4.128125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612483 5.315362 7.281424 2 9 0 -1.115669 7.945813 3.831381 3 9 0 3.888864 9.618381 3.864481 4 8 0 3.105089 5.629122 4.901133 5 1 0 3.257134 5.388173 3.965625 6 7 0 5.277069 7.434517 0.956563 7 7 0 4.369493 6.034446 2.467802 8 7 0 4.958077 7.079222 3.088881 9 7 0 2.047214 7.544761 8.477738 10 7 0 -0.367761 9.397645 15.460553 11 6 0 4.583835 6.294000 1.190466 12 6 0 5.490541 7.902963 2.173895 13 6 0 4.934248 7.174460 4.540272 14 6 0 3.530661 6.931657 5.060428 15 6 0 2.415907 8.011405 4.920377 16 6 0 1.057802 7.521390 4.582109 17 6 0 0.114241 8.377789 4.147394 18 6 0 0.348414 9.808788 4.259115 19 6 0 1.637510 10.186841 4.203020 20 6 0 2.661784 9.350703 4.358444 21 6 0 3.062559 7.583966 6.292787 22 6 0 2.279402 6.924839 7.358516 23 6 0 0.980504 5.534065 8.859932 24 6 0 1.311180 6.769196 9.346578 25 6 0 0.950137 7.317846 10.667413 26 6 0 0.332481 6.522203 11.641503 27 6 0 -0.010114 7.052472 12.875024 28 6 0 0.268337 8.396469 13.151351 29 6 0 0.890031 9.200422 12.189996 30 6 0 1.226942 8.659697 10.958135 31 6 0 -0.084017 8.951160 14.430550 32 1 0 4.227281 5.638203 0.409529 33 1 0 6.007587 8.813849 2.438676 34 1 0 0.825963 6.470189 4.700505 35 1 0 -0.477026 10.446117 4.570799 36 1 0 3.689900 8.376061 6.689437 37 1 0 0.405177 4.750909 9.331418 38 1 0 0.122600 5.476844 11.442803 39 1 0 -0.487298 6.433506 13.626291 40 1 0 1.103926 10.240053 12.411309 41 1 0 1.708160 9.272579 10.205378 42 1 0 5.317386 8.152110 4.821920 43 1 0 5.576966 6.395807 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947553 5.276735 0.000000 4 O 2.827031 4.932163 4.195610 0.000000 5 H 3.701986 5.067638 4.278314 0.977931 0.000000 6 N 7.610774 7.028023 3.892604 4.851451 4.161985 7 N 5.593670 5.966547 3.876378 2.772022 1.974458 8 N 5.646381 6.180023 2.862185 2.969952 2.553730 9 N 2.567174 5.635007 5.382724 4.192956 5.145283 10 N 9.353319 11.743289 12.354614 11.737283 12.702327 11 C 6.847367 6.495173 4.322598 4.049420 3.206582 12 C 6.915335 6.811102 2.892422 4.277682 3.810849 13 C 4.690872 6.139952 2.742676 2.421593 2.516695 14 C 3.350319 4.911971 2.962615 1.379523 1.912002 15 C 3.672694 3.696247 2.422167 2.480043 2.915571 16 C 3.529948 2.338312 3.595452 2.806036 3.125336 17 C 4.630911 1.341323 3.983326 4.131400 4.341499 18 C 5.560855 2.407732 3.567461 5.047877 5.299870 19 C 5.762682 3.569358 2.346561 4.838796 5.070182 20 C 5.092035 4.064562 1.349584 3.786977 4.026213 21 C 2.868221 4.862823 3.273881 2.399984 3.205472 22 C 1.743887 5.000958 4.696150 2.898168 3.850846 23 C 1.714327 5.957919 7.077763 4.493884 5.399867 24 C 2.543477 6.139334 6.694453 4.927459 5.886307 25 C 3.989182 7.168908 7.759412 6.383228 7.345736 26 C 4.701613 8.069809 9.094848 7.342856 8.292088 27 C 6.077725 9.154660 10.147700 8.678327 9.634427 28 C 6.764318 9.432942 10.042273 9.152676 10.117327 29 C 6.301565 8.686963 8.859001 8.413572 9.368922 30 C 4.985121 7.535787 7.637070 7.028449 7.982465 31 C 8.197996 10.696607 11.307996 10.583767 11.548715 32 H 7.359643 6.751390 5.281386 4.629677 3.694526 33 H 7.416776 7.309850 2.677533 4.962930 4.651003 34 H 2.934856 2.588973 4.471176 2.437634 2.760688 35 H 6.167511 2.684422 4.499447 6.011997 6.316089 36 H 3.746197 5.607771 3.092463 3.329521 4.066192 37 H 2.445132 6.539939 8.106527 5.261959 6.109951 38 H 4.422997 8.097090 9.421680 7.191097 8.108104 39 H 6.776183 9.930870 11.161862 9.469987 10.413546 40 H 7.129301 9.154523 9.010584 9.037039 9.975300 41 H 4.921203 7.096630 6.714316 6.584923 7.511488 42 H 5.274713 6.512137 2.259937 3.356486 3.552073 43 H 4.719457 6.961880 3.799334 2.588716 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186098 6.617656 6.142446 0.000000 10 N 15.687056 14.232508 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088207 7.816853 15.420322 12 C 1.321707 2.198746 1.341367 7.191888 14.597571 13 C 3.609450 2.431813 1.454708 4.896501 12.341248 14 C 4.488264 2.868856 2.438502 3.775516 11.377232 15 C 4.922486 3.706749 3.268941 3.606732 10.989349 16 C 5.563663 4.201023 4.199689 4.019380 11.130729 17 C 6.142146 5.139986 5.125376 4.814790 11.369257 18 C 6.390278 5.798581 5.483519 5.080209 11.231837 19 C 5.600104 5.264703 4.682389 5.041989 11.461937 20 C 4.699392 4.181908 3.470501 4.539571 11.508135 21 C 5.779419 4.328926 3.756697 2.409663 9.955123 22 C 7.087368 5.392621 5.042710 1.300336 8.874979 23 C 9.194315 7.252238 7.177300 2.307995 7.766162 24 C 9.303939 7.563775 7.249465 1.377726 6.863548 25 C 10.631866 8.976232 8.576403 2.459623 5.388563 26 C 11.808862 10.034549 9.739289 3.741035 4.831527 27 C 13.044155 11.337002 10.975074 4.879659 3.508947 28 C 13.218382 11.684899 11.179540 5.072718 2.596034 29 C 12.188296 10.800515 10.192095 4.226245 3.509627 30 C 10.859836 9.426204 8.851239 2.840475 4.833158 31 C 14.580459 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332491 14.510520 34 H 5.895708 4.210872 4.476899 4.112620 11.214883 35 H 7.432500 6.882891 6.562958 5.482137 10.940657 36 H 6.022579 4.875163 4.031634 2.566612 9.718062 37 H 10.053621 8.029477 8.069648 3.351218 7.730193 38 H 11.847458 9.944731 9.784553 4.095367 5.635198 39 H 13.955356 12.176187 11.878807 5.845188 3.487826 40 H 12.509891 11.279379 10.571329 4.860799 3.489041 41 H 10.082469 8.799903 8.125104 2.466790 5.651721 42 H 3.931609 3.305279 2.069690 4.942459 12.126532 43 H 4.146897 2.792824 2.085988 5.114038 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621690 1.516433 0.000000 15 C 4.643450 4.124112 2.680857 1.558252 0.000000 16 C 5.044069 5.059077 3.892164 2.586814 1.482898 17 C 5.750032 5.746717 4.983454 3.820583 2.455484 18 C 6.301519 5.867008 5.296093 4.364251 2.818223 19 C 5.736770 4.917245 4.478466 3.862045 2.419302 20 C 4.803519 3.856173 3.151695 2.664491 1.473073 21 C 5.478319 4.791881 2.596579 1.470828 1.576189 22 C 6.614621 6.176442 3.879822 2.616659 2.672786 23 C 8.507773 8.405665 6.081320 4.784642 4.870081 24 C 8.801036 8.378536 6.032531 4.829448 4.728082 25 C 10.201204 9.648704 7.309963 6.184378 5.971427 26 C 11.284958 10.869576 8.487000 7.328476 7.192491 27 C 12.578098 12.062119 9.691733 8.580187 8.371472 28 C 12.888238 12.166327 9.869889 8.845986 8.515238 29 C 11.961653 11.098215 8.886984 7.934165 7.522595 30 C 10.595877 9.793559 7.559035 6.563246 6.187766 31 C 14.288078 13.505554 11.231974 10.244192 9.878064 32 H 1.080307 3.136551 4.463511 4.877414 5.409336 33 H 3.151942 1.080351 2.873388 4.068341 4.438798 34 H 5.145194 5.494987 4.171291 2.767289 2.225221 35 H 7.367431 6.915536 6.323492 5.352824 3.797247 36 H 5.947503 4.884286 2.758833 2.182964 2.210341 37 H 9.279947 9.328800 7.024327 5.724131 5.842188 38 H 11.210744 10.982418 8.583635 7.380114 7.363783 39 H 13.430770 13.001970 10.606503 9.474500 9.311890 40 H 12.393079 11.380203 9.274828 8.418431 7.924786 41 H 9.920186 8.982593 6.848589 5.939019 5.479298 42 H 4.144651 2.665351 1.087161 2.176873 2.906557 43 H 3.899542 3.168855 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629441 2.650219 22 C 3.091378 4.136458 4.653189 4.583648 3.877043 23 C 4.717543 5.571821 6.311919 6.615649 6.136515 24 C 4.830131 5.572409 6.004025 6.184090 5.776659 25 C 6.089660 6.658292 6.901677 7.105771 6.845826 26 C 7.166556 7.723503 8.080938 8.394265 8.152853 27 C 8.374532 8.828559 9.053161 9.367101 9.216998 28 C 8.649909 9.005295 9.004050 9.227821 9.162661 29 C 7.792769 8.121701 7.972599 8.082297 8.030872 30 C 6.479048 6.906792 6.853400 6.937745 6.789122 31 C 10.016975 10.301036 10.216683 10.444755 10.447314 32 H 5.567981 6.196295 6.874497 6.464333 5.641575 33 H 5.546632 6.151536 6.027450 4.908727 3.894628 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478396 4.387177 4.373180 3.697769 2.727724 37 H 5.536915 6.333484 7.163353 7.574197 7.140088 38 H 7.219688 7.851022 8.391788 8.768892 8.464182 39 H 9.239483 9.694925 9.991743 10.363414 10.213703 40 H 8.287921 8.528762 8.198478 8.225785 8.250242 41 H 5.925436 6.327748 6.123273 6.071998 5.924706 42 H 4.312699 5.251536 5.268018 4.250253 2.950196 43 H 4.672539 5.867710 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423972 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450352 6.306109 5.207381 4.267533 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621293 5.705639 4.230648 32 H 6.305180 7.330627 9.053272 9.468560 10.898857 33 H 5.003996 6.455428 8.789829 8.599765 9.773840 34 H 2.962806 3.063366 4.266268 4.680900 6.028095 35 H 4.866807 5.269598 6.682014 6.286930 6.999399 36 H 1.085497 2.131482 4.486515 3.911613 4.944736 37 H 4.931650 3.482964 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722223 2.734421 2.162253 39 H 8.228324 6.868845 5.067703 4.654369 3.406352 40 H 6.951788 6.156549 5.896934 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676203 2.146871 42 H 2.751450 4.143653 6.478290 6.199569 7.344293 43 H 3.083854 4.111746 6.089266 6.130089 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920913 13.241762 13.624805 12.751708 11.375612 33 H 11.052172 12.175079 12.160371 11.019395 9.770339 34 H 6.958713 8.237769 8.685522 7.971873 6.641736 35 H 8.126947 8.983039 8.853389 7.840457 6.847837 36 H 6.263546 7.328266 7.311897 6.226956 4.936435 37 H 2.911917 4.245798 5.282113 5.310812 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718227 9.743307 8.659617 7.392057 43 H 8.494848 9.710485 9.964017 9.061201 7.747577 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451079 4.167932 0.000000 34 H 10.082512 5.538379 6.120281 0.000000 35 H 9.980182 7.909660 7.018580 4.186002 0.000000 36 H 8.631223 6.871819 4.861307 3.973705 5.112439 37 H 6.624392 9.746583 9.767517 4.957655 7.475104 38 H 4.586959 11.773173 11.262459 6.851280 8.501627 39 H 2.673584 14.054983 13.153414 9.021953 9.904700 40 H 2.673908 13.227815 11.204167 8.587527 8.000966 41 H 4.600791 10.747713 8.889161 6.239815 6.156356 42 H 11.051669 5.193963 2.567904 4.797548 6.237046 43 H 11.325500 4.806542 3.519898 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612532 2.250506 0.000000 39 H 8.327210 4.698252 2.460649 0.000000 40 H 6.549927 6.332826 4.958746 4.300927 0.000000 41 H 4.134353 4.786133 4.295675 4.958126 2.483391 42 H 2.487265 7.485555 8.830568 10.684797 8.928134 43 H 3.236234 6.968642 8.521779 10.577356 9.503031 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124392 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329373740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000014 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2463 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000153 -0.000000157 -0.000000980 2 9 -0.000000219 0.000001095 0.000000318 3 9 -0.000000312 0.000001337 0.000000709 4 8 -0.000000105 0.000000969 -0.000001010 5 1 -0.000000077 0.000001170 -0.000001122 6 7 -0.000000561 0.000002580 -0.000000060 7 7 -0.000000135 0.000002004 -0.000000886 8 7 -0.000000242 0.000001988 -0.000000086 9 7 -0.000000014 -0.000000702 -0.000000129 10 7 0.000000543 -0.000003894 0.000000829 11 6 -0.000000580 0.000002353 -0.000000969 12 6 -0.000000107 0.000002355 0.000000077 13 6 -0.000000203 0.000001156 -0.000000427 14 6 0.000000145 0.000001272 -0.000000384 15 6 -0.000000424 0.000000615 -0.000000078 16 6 -0.000000110 0.000000909 0.000000044 17 6 -0.000000344 0.000001313 0.000000579 18 6 -0.000000300 0.000000584 0.000001107 19 6 -0.000000341 0.000001506 0.000000939 20 6 -0.000000159 0.000001103 0.000000972 21 6 -0.000000078 0.000000166 0.000000262 22 6 0.000000179 -0.000000189 -0.000000244 23 6 0.000000320 -0.000000835 -0.000000818 24 6 0.000000255 -0.000001057 -0.000000292 25 6 0.000000306 -0.000001671 0.000000028 26 6 0.000000385 -0.000002011 -0.000000393 27 6 0.000000498 -0.000002597 -0.000000140 28 6 0.000000387 -0.000002879 0.000000401 29 6 0.000000245 -0.000002392 0.000000803 30 6 0.000000244 -0.000001904 0.000000496 31 6 0.000000366 -0.000003164 0.000001006 32 1 -0.000000317 0.000002863 -0.000001060 33 1 -0.000000408 0.000002222 0.000000253 34 1 -0.000000105 0.000000853 -0.000000398 35 1 -0.000000318 0.000000907 0.000001431 36 1 -0.000000050 0.000000265 0.000000198 37 1 0.000000333 -0.000001183 -0.000001076 38 1 0.000000416 -0.000002102 -0.000000783 39 1 0.000000530 -0.000003036 -0.000000278 40 1 0.000000238 -0.000002401 0.000001227 41 1 0.000000150 -0.000001425 0.000000718 42 1 -0.000000161 0.000001064 0.000000013 43 1 -0.000000022 0.000000949 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003894 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000079 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 43 DE= -5.46D-12 DEPred=-4.13D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00041 0.00169 0.00194 0.00652 0.00759 Eigenvalues --- 0.01220 0.01495 0.01631 0.01697 0.01742 Eigenvalues --- 0.01803 0.01892 0.01921 0.01958 0.02094 Eigenvalues --- 0.02101 0.02142 0.02145 0.02168 0.02179 Eigenvalues --- 0.02194 0.02207 0.02220 0.02268 0.02424 Eigenvalues --- 0.02482 0.02532 0.02560 0.02599 0.02677 Eigenvalues --- 0.02802 0.03436 0.04528 0.04916 0.05719 Eigenvalues --- 0.05845 0.06107 0.06552 0.06731 0.07030 Eigenvalues --- 0.08020 0.08374 0.09132 0.10192 0.12219 Eigenvalues --- 0.13037 0.13849 0.15746 0.15793 0.15921 Eigenvalues --- 0.15977 0.16000 0.16006 0.16011 0.16105 Eigenvalues --- 0.16377 0.16662 0.18009 0.19493 0.20903 Eigenvalues --- 0.21899 0.22334 0.22407 0.22809 0.23710 Eigenvalues --- 0.23761 0.24146 0.24294 0.24620 0.24963 Eigenvalues --- 0.25170 0.25498 0.26082 0.26674 0.27701 Eigenvalues --- 0.28474 0.29808 0.30831 0.31292 0.31644 Eigenvalues --- 0.32652 0.33359 0.34316 0.34723 0.34821 Eigenvalues --- 0.34990 0.35088 0.35240 0.35290 0.35389 Eigenvalues --- 0.35418 0.35449 0.35549 0.35706 0.35932 Eigenvalues --- 0.36046 0.36080 0.36529 0.39829 0.41965 Eigenvalues --- 0.42487 0.43011 0.45356 0.45763 0.46271 Eigenvalues --- 0.46506 0.47769 0.48170 0.48999 0.49269 Eigenvalues --- 0.50507 0.51118 0.51764 0.52198 0.53268 Eigenvalues --- 0.54422 0.55376 0.56796 0.58672 0.60450 Eigenvalues --- 0.64410 0.66617 1.29527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.81278905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60409 0.39591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 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2.08727 -0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 -0.00000 -0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 -0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 -0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 -0.00000 -0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00927 -0.00000 -0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D3 -0.01047 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12687 0.00000 0.00000 0.00000 0.00000 3.12687 D5 -0.89313 0.00000 0.00000 0.00002 0.00002 -0.89311 D6 1.65299 -0.00000 0.00000 0.00002 0.00002 1.65301 D7 2.87283 0.00000 0.00000 0.00002 0.00002 2.87284 D8 -0.00702 0.00000 -0.00000 0.00000 -0.00000 -0.00702 D9 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D10 0.00593 -0.00000 -0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D12 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D13 3.13399 -0.00000 -0.00000 -0.00000 -0.00001 3.13399 D14 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D15 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D17 3.13253 -0.00000 -0.00000 -0.00000 -0.00000 3.13253 D18 -3.13745 0.00000 0.00000 0.00000 0.00001 -3.13744 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D55 -2.46939 0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 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0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 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 0.000022 0.000004 NO Predicted change in Energy=-1.201814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612467 5.315373 7.281417 2 9 0 -1.115668 7.945818 3.831341 3 9 0 3.888866 9.618388 3.864485 4 8 0 3.105081 5.629133 4.901134 5 1 0 3.257148 5.388173 3.965632 6 7 0 5.277062 7.434503 0.956573 7 7 0 4.369530 6.034418 2.467823 8 7 0 4.958083 7.079217 3.088893 9 7 0 2.047198 7.544770 8.477735 10 7 0 -0.367722 9.397621 15.460579 11 6 0 4.583862 6.293967 1.190484 12 6 0 5.490521 7.902967 2.173901 13 6 0 4.934244 7.174467 4.540283 14 6 0 3.530654 6.931668 5.060429 15 6 0 2.415898 8.011413 4.920367 16 6 0 1.057797 7.521396 4.582089 17 6 0 0.114240 8.377795 4.147366 18 6 0 0.348412 9.808794 4.259086 19 6 0 1.637508 10.186848 4.202999 20 6 0 2.661780 9.350711 4.358436 21 6 0 3.062543 7.583979 6.292784 22 6 0 2.279385 6.924851 7.358511 23 6 0 0.980491 5.534072 8.859927 24 6 0 1.311168 6.769202 9.346575 25 6 0 0.950133 7.317848 10.667415 26 6 0 0.332479 6.522202 11.641503 27 6 0 -0.010106 7.052464 12.875030 28 6 0 0.268353 8.396459 13.151363 29 6 0 0.890043 9.200415 12.190009 30 6 0 1.226945 8.659695 10.958142 31 6 0 -0.083988 8.951143 14.430569 32 1 0 4.227329 5.638153 0.409552 33 1 0 6.007539 8.813872 2.438672 34 1 0 0.825958 6.470195 4.700486 35 1 0 -0.477030 10.446124 4.570762 36 1 0 3.689878 8.376078 6.689434 37 1 0 0.405168 4.750913 9.331413 38 1 0 0.122591 5.476845 11.442798 39 1 0 -0.487286 6.433496 13.626296 40 1 0 1.103944 10.240044 12.411326 41 1 0 1.708160 9.272580 10.205386 42 1 0 5.317383 8.152116 4.821928 43 1 0 5.576958 6.395814 4.960067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947549 5.276736 0.000000 4 O 2.827028 4.932161 4.195606 0.000000 5 H 3.701986 5.067652 4.278319 0.977931 0.000000 6 N 7.610757 7.027996 3.892607 4.851435 4.161966 7 N 5.593667 5.966576 3.876408 2.772019 1.974452 8 N 5.646374 6.180023 2.862194 2.969946 2.553720 9 N 2.567173 5.635027 5.382723 4.192953 5.145285 10 N 9.353319 11.743352 12.354621 11.737280 12.702329 11 C 6.847357 6.495181 4.322623 4.049410 3.206568 12 C 6.915321 6.811071 2.892411 4.277669 3.810833 13 C 4.690868 6.139953 2.742675 2.421592 2.516689 14 C 3.350319 4.911972 2.962610 1.379523 1.912005 15 C 3.672694 3.696247 2.422166 2.480040 2.915580 16 C 3.529953 2.338313 3.595452 2.806034 3.125349 17 C 4.630916 1.341323 3.983327 4.131397 4.341514 18 C 5.560858 2.407732 3.567461 5.047873 5.299882 19 C 5.762686 3.569358 2.346562 4.838794 5.070193 20 C 5.092035 4.064562 1.349584 3.786975 4.026222 21 C 2.868220 4.862826 3.273876 2.399984 3.205475 22 C 1.743887 5.000969 4.696146 2.898165 3.850848 23 C 1.714327 5.957942 7.077762 4.493880 5.399868 24 C 2.543477 6.139361 6.694452 4.927456 5.886308 25 C 3.989182 7.168945 7.759413 6.383224 7.345737 26 C 4.701613 8.069848 9.094848 7.342852 8.292087 27 C 6.077725 9.154707 10.147702 8.678322 9.634427 28 C 6.764318 9.432995 10.042277 9.152672 10.117328 29 C 6.301565 8.687014 8.859005 8.413569 9.368924 30 C 4.985121 7.535831 7.637073 7.028446 7.982467 31 C 8.197997 10.696666 11.308002 10.583763 11.548716 32 H 7.359635 6.751414 5.281419 4.629669 3.694516 33 H 7.416760 7.309797 2.677492 4.962917 4.650986 34 H 2.934862 2.588974 4.471176 2.437632 2.760700 35 H 6.167516 2.684423 4.499447 6.011994 6.316102 36 H 3.746198 5.607771 3.092453 3.329522 4.066194 37 H 2.445132 6.539966 8.106526 5.261956 6.109951 38 H 4.422997 8.097122 9.421679 7.191093 8.108102 39 H 6.776183 9.930917 11.161863 9.469982 10.413545 40 H 7.129301 9.154577 9.010590 9.037036 9.975303 41 H 4.921203 7.096671 6.714319 6.584921 7.511492 42 H 5.274713 6.512140 2.259936 3.356486 3.552069 43 H 4.719450 6.961881 3.799334 2.588716 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186089 6.617661 6.142443 0.000000 10 N 15.687052 14.232512 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088209 7.816853 15.420326 12 C 1.321707 2.198747 1.341367 7.191878 14.597562 13 C 3.609449 2.431811 1.454707 4.896498 12.341236 14 C 4.488254 2.868864 2.438499 3.775515 11.377230 15 C 4.922474 3.706772 3.268943 3.606738 10.989366 16 C 5.563642 4.201048 4.199689 4.019392 11.130761 17 C 6.142124 5.140017 5.125377 4.814806 11.369305 18 C 6.390261 5.798614 5.483522 5.080224 11.231889 19 C 5.600093 5.264737 4.682395 5.042002 11.461977 20 C 4.699385 4.181940 3.470509 4.539576 11.508156 21 C 5.779411 4.328936 3.756697 2.409662 9.955123 22 C 7.087357 5.392626 5.042707 1.300335 8.874980 23 C 9.194300 7.252236 7.177293 2.307995 7.766163 24 C 9.303927 7.563776 7.249460 1.377726 6.863549 25 C 10.631856 8.976234 8.576398 2.459623 5.388564 26 C 11.808850 10.034547 9.739282 3.741034 4.831527 27 C 13.044145 11.337001 10.975067 4.879658 3.508947 28 C 13.218375 11.684902 11.179535 5.072718 2.596034 29 C 12.188292 10.800521 10.192091 4.226245 3.509628 30 C 10.859831 9.426210 8.851236 2.840474 4.833159 31 C 14.580453 13.093830 12.552298 6.477351 1.157915 32 H 2.151289 2.100887 3.128824 8.572266 16.179663 33 H 2.152411 3.226343 2.129125 7.332476 14.510505 34 H 5.895685 4.210889 4.476896 4.112633 11.214914 35 H 7.432483 6.882924 6.562961 5.482155 10.940723 36 H 6.022576 4.875172 4.031636 2.566611 9.718057 37 H 10.053604 8.029472 8.069640 3.351218 7.730195 38 H 11.847443 9.944725 9.784544 4.095367 5.635198 39 H 13.955343 12.176184 11.878799 5.845188 3.487825 40 H 12.509889 11.279388 10.571327 4.860799 3.489043 41 H 10.082466 8.799913 8.125103 2.466790 5.651723 42 H 3.931611 3.305281 2.069690 4.942460 12.126524 43 H 4.146900 2.792807 2.085986 5.114029 12.434259 11 12 13 14 15 11 C 0.000000 12 C 2.092372 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621678 1.516433 0.000000 15 C 4.643459 4.124094 2.680860 1.558251 0.000000 16 C 5.044076 5.059053 3.892166 2.586815 1.482898 17 C 5.750045 5.746689 4.983456 3.820583 2.455483 18 C 6.301537 5.866981 5.296094 4.364249 2.818221 19 C 5.736791 4.917222 4.478468 3.862044 2.419303 20 C 4.803540 3.856156 3.151698 2.664489 1.473073 21 C 5.478322 4.791872 2.596580 1.470828 1.576191 22 C 6.614619 6.176431 3.879819 2.616658 2.672789 23 C 8.507766 8.405652 6.081314 4.784641 4.870086 24 C 8.801033 8.378524 6.032525 4.829447 4.728089 25 C 10.201202 9.648693 7.309955 6.184376 5.971437 26 C 11.284953 10.869564 8.486992 7.328473 7.192500 27 C 12.578095 12.062107 9.691723 8.580184 8.371484 28 C 12.888240 12.166317 9.869879 8.845984 8.515251 29 C 11.961659 11.098207 8.886975 7.934163 7.522609 30 C 10.595882 9.793550 7.559027 6.563244 6.187779 31 C 14.288081 13.505545 11.231963 10.244190 9.878080 32 H 1.080307 3.136553 4.463511 4.877417 5.409353 33 H 3.151944 1.080351 2.873392 4.068324 4.438765 34 H 5.145193 5.494963 4.171293 2.767291 2.225221 35 H 7.367450 6.915509 6.323493 5.352823 3.797246 36 H 5.947508 4.884280 2.758835 2.182964 2.210341 37 H 9.279937 9.328786 7.024320 5.724130 5.842193 38 H 11.210735 10.982405 8.583627 7.380111 7.363790 39 H 13.430764 13.001957 10.606492 9.474497 9.311901 40 H 12.393088 11.380196 9.274820 8.418429 7.924802 41 H 9.920194 8.982586 6.848583 5.939018 5.479312 42 H 4.144654 2.665352 1.087160 2.176873 2.906562 43 H 3.899535 3.168865 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636171 3.731682 4.056136 3.629443 2.650218 22 C 3.091385 4.136466 4.653195 4.583654 3.877044 23 C 4.717555 5.571838 6.311933 6.615661 6.136520 24 C 4.830146 5.572430 6.004045 6.184106 5.776665 25 C 6.089680 6.658321 6.901706 7.105794 6.845836 26 C 7.166575 7.723532 8.080966 8.394288 8.152863 27 C 8.374555 8.828594 9.053197 9.367129 9.217010 28 C 8.649937 9.005335 9.004093 9.227854 9.162677 29 C 7.792797 8.121741 7.972642 8.082331 8.030888 30 C 6.479073 6.906826 6.853437 6.937774 6.789136 31 C 10.017005 10.301081 10.216731 10.444792 10.447332 32 H 5.567999 6.196322 6.874530 6.464367 5.641606 33 H 5.546592 6.151486 6.027396 4.908675 3.894585 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192453 1.088433 2.161884 3.331238 36 H 3.478396 4.387175 4.373176 3.697766 2.727718 37 H 5.536929 6.333503 7.163370 7.574211 7.140093 38 H 7.219704 7.851045 8.391811 8.768910 8.464189 39 H 9.239507 9.694960 9.991779 10.363442 10.213716 40 H 8.287950 8.528805 8.198525 8.225822 8.250260 41 H 5.925460 6.327782 6.123310 6.072028 5.924721 42 H 4.312703 5.251539 5.268021 4.250257 2.950200 43 H 4.672539 5.867711 6.283113 5.519453 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305188 7.330629 9.053266 9.468561 10.898860 33 H 5.003980 6.455413 8.789813 8.599749 9.773825 34 H 2.962809 3.063374 4.266281 4.680916 6.028115 35 H 4.866807 5.269605 6.682032 6.286954 6.999434 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482964 1.080108 2.212364 2.944663 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751455 4.143654 6.478289 6.199568 7.344290 43 H 3.083854 4.111740 6.089254 6.130076 7.404828 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920912 13.241763 13.624812 12.751720 11.375622 33 H 11.052156 12.175063 12.160355 11.019380 9.770323 34 H 6.958732 8.237792 8.685548 7.971898 6.641759 35 H 8.126983 8.983085 8.853442 7.840510 6.847882 36 H 6.263543 7.328262 7.311893 6.226951 4.936430 37 H 2.911917 4.245799 5.282115 5.310813 4.312788 38 H 1.084578 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394041 3.874061 3.394027 2.147848 1.083438 42 H 8.603052 9.718221 9.743301 8.659612 7.392053 43 H 8.494829 9.710464 9.963995 9.061181 7.747559 31 32 33 34 35 31 C 0.000000 32 H 15.038360 0.000000 33 H 13.451064 4.167933 0.000000 34 H 10.082540 5.538388 6.120246 0.000000 35 H 9.980242 7.909694 7.018525 4.186002 0.000000 36 H 8.631218 6.871828 4.861295 3.973707 5.112435 37 H 6.624394 9.746575 9.767501 4.957669 7.475125 38 H 4.586960 11.773166 11.262444 6.851295 8.501657 39 H 2.673585 14.054981 13.153398 9.021976 9.904746 40 H 2.673909 13.227831 11.204152 8.587554 8.001024 41 H 4.600792 10.747727 8.889146 6.239837 6.156399 42 H 11.051662 5.193967 2.567906 4.797552 6.237049 43 H 11.325476 4.806531 3.519920 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250505 0.000000 39 H 8.327207 4.698252 2.460649 0.000000 40 H 6.549921 6.332827 4.958746 4.300927 0.000000 41 H 4.134348 4.786135 4.295675 4.958126 2.483392 42 H 2.487270 7.485553 8.830565 10.684790 8.928128 43 H 3.236237 6.968628 8.521762 10.577334 9.503011 41 42 43 41 H 0.000000 42 H 6.577503 0.000000 43 H 7.124377 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270197 0.0637333 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7322617489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000028 0.000018 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2781 1328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2318 1626. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 -0.000000345 -0.000000938 2 9 -0.000000205 0.000001153 0.000000489 3 9 -0.000000218 0.000001455 0.000000696 4 8 0.000000186 0.000000768 -0.000000912 5 1 -0.000000142 0.000001575 -0.000000701 6 7 -0.000000062 0.000002962 -0.000000534 7 7 -0.000000562 0.000001877 -0.000000648 8 7 -0.000000219 0.000001693 -0.000000811 9 7 0.000000177 -0.000000515 0.000000240 10 7 0.000000380 -0.000003605 0.000001113 11 6 -0.000000029 0.000003168 -0.000000363 12 6 -0.000000532 0.000001860 -0.000000587 13 6 -0.000000044 0.000001173 -0.000000295 14 6 -0.000000423 0.000000192 -0.000000328 15 6 0.000000129 0.000001356 0.000000273 16 6 -0.000000189 0.000000916 0.000000033 17 6 -0.000000241 0.000000918 0.000000362 18 6 -0.000000310 0.000001332 0.000001063 19 6 -0.000000292 0.000001100 0.000001247 20 6 -0.000000656 0.000000896 0.000000697 21 6 0.000000018 0.000000399 -0.000000369 22 6 -0.000000031 -0.000000288 -0.000000300 23 6 0.000000313 -0.000000984 -0.000000862 24 6 0.000000197 -0.000001101 -0.000000330 25 6 0.000000289 -0.000001625 -0.000000104 26 6 0.000000386 -0.000002296 -0.000000294 27 6 0.000000350 -0.000002606 0.000000118 28 6 0.000000354 -0.000002653 0.000000556 29 6 0.000000270 -0.000002263 0.000000871 30 6 0.000000235 -0.000001708 0.000000553 31 6 0.000000622 -0.000003751 0.000000309 32 1 -0.000000392 0.000002966 -0.000000831 33 1 -0.000000363 0.000001971 0.000000289 34 1 -0.000000076 0.000000892 -0.000000378 35 1 -0.000000322 0.000000742 0.000001392 36 1 -0.000000053 0.000000115 0.000000265 37 1 0.000000352 -0.000001055 -0.000001135 38 1 0.000000455 -0.000001986 -0.000000741 39 1 0.000000540 -0.000002992 -0.000000379 40 1 0.000000222 -0.000002471 0.000001177 41 1 0.000000131 -0.000001458 0.000000781 42 1 -0.000000208 0.000001127 0.000000026 43 1 -0.000000094 0.000001097 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003751 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000130 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 44 DE= -1.68D-11 DEPred=-1.20D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00049 0.00159 0.00253 0.00658 0.00839 Eigenvalues --- 0.01211 0.01490 0.01626 0.01679 0.01742 Eigenvalues --- 0.01808 0.01897 0.01934 0.01986 0.02097 Eigenvalues --- 0.02103 0.02140 0.02147 0.02176 0.02195 Eigenvalues --- 0.02206 0.02210 0.02234 0.02270 0.02429 Eigenvalues --- 0.02457 0.02529 0.02560 0.02596 0.02754 Eigenvalues --- 0.02864 0.03437 0.04602 0.05037 0.05670 Eigenvalues --- 0.05870 0.06218 0.06650 0.06826 0.07082 Eigenvalues --- 0.08156 0.08368 0.09094 0.09516 0.12033 Eigenvalues --- 0.13051 0.13823 0.15732 0.15781 0.15938 Eigenvalues --- 0.15987 0.16000 0.16006 0.16014 0.16111 Eigenvalues --- 0.16392 0.16637 0.18040 0.19632 0.20920 Eigenvalues --- 0.21902 0.22298 0.22587 0.22821 0.23720 Eigenvalues --- 0.23810 0.24136 0.24290 0.24626 0.24979 Eigenvalues --- 0.25132 0.25615 0.26116 0.27097 0.28410 Eigenvalues --- 0.28665 0.29747 0.30852 0.31337 0.31753 Eigenvalues --- 0.32657 0.33377 0.34295 0.34711 0.34818 Eigenvalues --- 0.34988 0.35090 0.35242 0.35287 0.35390 Eigenvalues --- 0.35418 0.35449 0.35551 0.35710 0.35930 Eigenvalues --- 0.36032 0.36087 0.36651 0.39863 0.41942 Eigenvalues --- 0.42485 0.42675 0.45197 0.45771 0.46325 Eigenvalues --- 0.46523 0.47757 0.48078 0.49012 0.49358 Eigenvalues --- 0.50479 0.50957 0.51794 0.52345 0.53254 Eigenvalues --- 0.54489 0.55382 0.56819 0.58659 0.60531 Eigenvalues --- 0.64406 0.67100 1.29593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.16371702D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19478 0.54634 0.25888 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79242 0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 1.79463 -0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 0.00000 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0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 0.00000 0.00000 2.90952 D38 1.60588 0.00000 0.00000 0.00000 0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 -0.00000 0.00000 -2.56116 D41 2.45296 0.00000 0.00000 -0.00000 0.00000 2.45296 D42 -0.06661 0.00000 0.00000 -0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 -0.00001 0.00000 -0.00000 0.07398 D44 2.66665 -0.00000 -0.00000 0.00000 -0.00000 2.66665 D45 -2.39358 -0.00000 -0.00001 0.00000 -0.00001 -2.39358 D46 0.19909 0.00000 -0.00001 0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27820 -0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 -0.00000 -0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 -0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 -0.00000 0.00000 -0.00000 -0.00000 3.07447 D55 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0.00000 -0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 -0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.248684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612488 5.315361 7.281425 2 9 0 -1.115667 7.945816 3.831368 3 9 0 3.888869 9.618382 3.864489 4 8 0 3.105087 5.629125 4.901133 5 1 0 3.257136 5.388173 3.965627 6 7 0 5.277060 7.434516 0.956565 7 7 0 4.369498 6.034441 2.467807 8 7 0 4.958077 7.079221 3.088884 9 7 0 2.047208 7.544764 8.477737 10 7 0 -0.367755 9.397640 15.460559 11 6 0 4.583834 6.293995 1.190470 12 6 0 5.490533 7.902965 2.173896 13 6 0 4.934247 7.174460 4.540275 14 6 0 3.530660 6.931659 5.060429 15 6 0 2.415905 8.011407 4.920375 16 6 0 1.057802 7.521393 4.582105 17 6 0 0.114243 8.377792 4.147386 18 6 0 0.348417 9.808791 4.259104 19 6 0 1.637513 10.186844 4.203013 20 6 0 2.661785 9.350705 4.358444 21 6 0 3.062556 7.583968 6.292787 22 6 0 2.279400 6.924841 7.358516 23 6 0 0.980509 5.534063 8.859934 24 6 0 1.311179 6.769196 9.346577 25 6 0 0.950136 7.317846 10.667414 26 6 0 0.332480 6.522203 11.641503 27 6 0 -0.010113 7.052470 12.875025 28 6 0 0.268338 8.396467 13.151353 29 6 0 0.890031 9.200421 12.189998 30 6 0 1.226941 8.659697 10.958136 31 6 0 -0.084012 8.951157 14.430553 32 1 0 4.227283 5.638195 0.409534 33 1 0 6.007574 8.813855 2.438675 34 1 0 0.825962 6.470192 4.700503 35 1 0 -0.477024 10.446121 4.570782 36 1 0 3.689896 8.376065 6.689437 37 1 0 0.405187 4.750904 9.331422 38 1 0 0.122598 5.476844 11.442802 39 1 0 -0.487295 6.433503 13.626292 40 1 0 1.103926 10.240052 12.411311 41 1 0 1.708158 9.272579 10.205379 42 1 0 5.317388 8.152108 4.821923 43 1 0 5.576963 6.395804 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932161 4.195607 0.000000 5 H 3.701985 5.067639 4.278315 0.977931 0.000000 6 N 7.610767 7.028007 3.892604 4.851445 4.161978 7 N 5.593666 5.966547 3.876385 2.772019 1.974455 8 N 5.646377 6.180019 2.862186 2.969949 2.553727 9 N 2.567174 5.635012 5.382719 4.192955 5.145284 10 N 9.353319 11.743306 12.354611 11.737282 12.702327 11 C 6.847361 6.495164 4.322604 4.049415 3.206577 12 C 6.915330 6.811088 2.892419 4.277677 3.810845 13 C 4.690868 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480042 2.915574 16 C 3.529956 2.338313 3.595453 2.806035 3.125339 17 C 4.630921 1.341323 3.983327 4.131398 4.341501 18 C 5.560865 2.407732 3.567461 5.047874 5.299871 19 C 5.762691 3.569359 2.346561 4.838797 5.070185 20 C 5.092038 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000964 4.696145 2.898167 3.850846 23 C 1.714327 5.957934 7.077760 4.493882 5.399867 24 C 2.543478 6.139344 6.694449 4.927458 5.886307 25 C 3.989182 7.168919 7.759407 6.383227 7.345736 26 C 4.701613 8.069821 9.094843 7.342855 8.292087 27 C 6.077725 9.154674 10.147696 8.678326 9.634427 28 C 6.764318 9.432957 10.042269 9.152675 10.117327 29 C 6.301565 8.686976 8.858997 8.413571 9.368922 30 C 4.985121 7.535798 7.637065 7.028448 7.982465 31 C 8.197997 10.696623 11.307993 10.583766 11.548715 32 H 7.359638 6.751383 5.281394 4.629673 3.694522 33 H 7.416770 7.309832 2.677521 4.962926 4.650998 34 H 2.934862 2.588973 4.471177 2.437634 2.760692 35 H 6.167524 2.684421 4.499447 6.011996 6.316091 36 H 3.746196 5.607772 3.092455 3.329522 4.066193 37 H 2.445132 6.539958 8.106524 5.261957 6.109950 38 H 4.422997 8.097102 9.421676 7.191096 8.108104 39 H 6.776183 9.930885 11.161858 9.469986 10.413546 40 H 7.129302 9.154536 9.010580 9.037038 9.975301 41 H 4.921203 7.096640 6.714311 6.584922 7.511488 42 H 5.274711 6.512138 2.259936 3.356485 3.552072 43 H 4.719450 6.961879 3.799332 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617655 6.142444 0.000000 10 N 15.687052 14.232507 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597568 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488260 2.868856 2.438500 3.775516 11.377231 15 C 4.922479 3.706752 3.268940 3.606732 10.989352 16 C 5.563652 4.201025 4.199687 4.019380 11.130735 17 C 6.142132 5.139987 5.125372 4.814793 11.369270 18 C 6.390263 5.798582 5.483514 5.080214 11.231854 19 C 5.600093 5.264707 4.682387 5.041994 11.461950 20 C 4.699386 4.181913 3.470501 4.539570 11.508139 21 C 5.779414 4.328926 3.756696 2.409662 9.955123 22 C 7.087363 5.392620 5.042708 1.300335 8.874979 23 C 9.194309 7.252235 7.177296 2.307995 7.766163 24 C 9.303933 7.563773 7.249463 1.377726 6.863549 25 C 10.631861 8.976230 8.576400 2.459623 5.388564 26 C 11.808856 10.034546 9.739287 3.741035 4.831527 27 C 13.044150 11.337000 10.975071 4.879659 3.508947 28 C 13.218377 11.684897 11.179538 5.072718 2.596034 29 C 12.188292 10.800514 10.192093 4.226245 3.509628 30 C 10.859832 9.426203 8.851237 2.840474 4.833159 31 C 14.580455 13.093826 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179652 33 H 2.152411 3.226342 2.129124 7.332486 14.510516 34 H 5.895700 4.210874 4.476897 4.112619 11.214887 35 H 7.432484 6.882892 6.562954 5.482146 10.940681 36 H 6.022576 4.875164 4.031634 2.566613 9.718061 37 H 10.053614 8.029473 8.069644 3.351218 7.730195 38 H 11.847452 9.944728 9.784550 4.095367 5.635198 39 H 13.955350 12.176184 11.878804 5.845188 3.487826 40 H 12.509887 11.279379 10.571328 4.860799 3.489042 41 H 10.082465 8.799903 8.125103 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126531 43 H 4.146897 2.792818 2.085987 5.114039 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621686 1.516433 0.000000 15 C 4.643448 4.124105 2.680859 1.558252 0.000000 16 C 5.044065 5.059069 3.892164 2.586815 1.482898 17 C 5.750026 5.746705 4.983454 3.820583 2.455483 18 C 6.301512 5.866994 5.296093 4.364250 2.818222 19 C 5.736767 4.917233 4.478467 3.862046 2.419304 20 C 4.803520 3.856166 3.151697 2.664491 1.473072 21 C 5.478317 4.791878 2.596579 1.470828 1.576190 22 C 6.614618 6.176438 3.879821 2.616659 2.672787 23 C 8.507768 8.405660 6.081316 4.784640 4.870084 24 C 8.801032 8.378531 6.032529 4.829447 4.728083 25 C 10.201200 9.648700 7.309961 6.184377 5.971428 26 C 11.284953 10.869572 8.486998 7.328475 7.192492 27 C 12.578094 12.062115 9.691731 8.580186 8.371474 28 C 12.888235 12.166323 9.869887 8.845985 8.515240 29 C 11.961651 11.098212 8.886983 7.934164 7.522597 30 C 10.595875 9.793555 7.559034 6.563245 6.187768 31 C 14.288075 13.505551 11.231972 10.244191 9.878067 32 H 1.080307 3.136552 4.463511 4.877413 5.409336 33 H 3.151943 1.080351 2.873390 4.068336 4.438789 34 H 5.145190 5.494980 4.171292 2.767290 2.225221 35 H 7.367424 6.915522 6.323492 5.352825 3.797247 36 H 5.947502 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328794 7.024322 5.724129 5.842191 38 H 11.210739 10.982414 8.583633 7.380113 7.363784 39 H 13.430766 13.001966 10.606500 9.474499 9.311892 40 H 12.393078 11.380200 9.274827 8.418430 7.924788 41 H 9.920184 8.982590 6.848588 5.939018 5.479300 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091381 4.136463 4.653194 4.583654 3.877043 23 C 4.717550 5.571833 6.311931 6.615659 6.136518 24 C 4.830134 5.572417 6.004035 6.184098 5.776660 25 C 6.089664 6.658300 6.901688 7.105781 6.845827 26 C 7.166560 7.723512 8.080949 8.394275 8.152854 27 C 8.374536 8.828569 9.053173 9.367112 9.216999 28 C 8.649915 9.005305 9.004064 9.227832 9.162663 29 C 7.792774 8.121710 7.972612 8.082308 8.030874 30 C 6.479052 6.906800 6.853412 6.937755 6.789124 31 C 10.016981 10.301048 10.216698 10.444767 10.447317 32 H 5.567979 6.196291 6.874493 6.464333 5.641578 33 H 5.546620 6.151519 6.027430 4.908709 3.894615 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727721 37 H 5.536924 6.333498 7.163368 7.574210 7.140092 38 H 7.219692 7.851030 8.391798 8.768901 8.464183 39 H 9.239488 9.694935 9.991756 10.363425 10.213705 40 H 8.287925 8.528771 8.198491 8.225795 8.250244 41 H 5.925439 6.327756 6.123284 6.072008 5.924707 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230649 32 H 6.305180 7.330625 9.053267 9.468557 10.898854 33 H 5.003991 6.455424 8.789823 8.599760 9.773835 34 H 2.962806 3.063367 4.266273 4.680902 6.028097 35 H 4.866811 5.269606 6.682031 6.286944 6.999415 36 H 1.085497 2.131483 4.486514 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199569 7.344293 43 H 3.083855 4.111745 6.089260 6.130086 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624803 12.751707 11.375611 33 H 11.052167 12.175075 12.160366 11.019391 9.770334 34 H 6.958714 8.237771 8.685525 7.971875 6.641738 35 H 8.126963 8.983058 8.853409 7.840476 6.847854 36 H 6.263545 7.328265 7.311896 6.226955 4.936434 37 H 2.911917 4.245799 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718226 9.743306 8.659617 7.392057 43 H 8.494845 9.710482 9.964015 9.061200 7.747576 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082515 5.538377 6.120272 0.000000 35 H 9.980204 7.909655 7.018560 4.186002 0.000000 36 H 8.631222 6.871819 4.861303 3.973705 5.112441 37 H 6.624393 9.746578 9.767511 4.957661 7.475124 38 H 4.586959 11.773168 11.262455 6.851281 8.501643 39 H 2.673584 14.054980 13.153409 9.021956 9.904720 40 H 2.673909 13.227815 11.204163 8.587529 8.000985 41 H 4.600792 10.747712 8.889156 6.239816 6.156371 42 H 11.051669 5.193964 2.567905 4.797551 6.237049 43 H 11.325498 4.806538 3.519904 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612532 2.250505 0.000000 39 H 8.327210 4.698252 2.460649 0.000000 40 H 6.549926 6.332827 4.958746 4.300927 0.000000 41 H 4.134352 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485552 8.830567 10.684796 8.928134 43 H 3.236238 6.968634 8.521776 10.577353 9.503030 41 42 43 41 H 0.000000 42 H 6.577507 0.000000 43 H 7.124392 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329309483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000025 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000161 -0.000000166 -0.000000900 2 9 -0.000000249 0.000001126 0.000000406 3 9 -0.000000361 0.000001407 0.000000788 4 8 -0.000000083 0.000000907 -0.000000817 5 1 -0.000000053 0.000001332 -0.000001079 6 7 -0.000000438 0.000002683 -0.000000398 7 7 -0.000000161 0.000002069 -0.000000820 8 7 -0.000000273 0.000001707 -0.000000430 9 7 0.000000181 -0.000000718 -0.000000025 10 7 0.000000498 -0.000003800 0.000000987 11 6 -0.000000232 0.000002640 -0.000000723 12 6 -0.000000435 0.000002221 -0.000000078 13 6 -0.000000136 0.000001164 -0.000000342 14 6 -0.000000042 0.000000970 -0.000000394 15 6 -0.000000153 0.000000765 0.000000204 16 6 -0.000000164 0.000000947 0.000000057 17 6 -0.000000193 0.000001068 0.000000418 18 6 -0.000000361 0.000001066 0.000001066 19 6 -0.000000339 0.000001008 0.000001210 20 6 -0.000000195 0.000001204 0.000000620 21 6 -0.000000071 0.000000328 -0.000000057 22 6 0.000000048 -0.000000133 -0.000000319 23 6 0.000000207 -0.000000921 -0.000000753 24 6 0.000000197 -0.000001116 -0.000000291 25 6 0.000000265 -0.000001692 -0.000000044 26 6 0.000000376 -0.000002147 -0.000000277 27 6 0.000000449 -0.000002642 -0.000000076 28 6 0.000000394 -0.000002737 0.000000527 29 6 0.000000262 -0.000002371 0.000000840 30 6 0.000000223 -0.000001731 0.000000554 31 6 0.000000477 -0.000003402 0.000000564 32 1 -0.000000334 0.000002909 -0.000000964 33 1 -0.000000383 0.000002148 0.000000252 34 1 -0.000000084 0.000000856 -0.000000376 35 1 -0.000000323 0.000000856 0.000001413 36 1 -0.000000061 0.000000170 0.000000214 37 1 0.000000324 -0.000001143 -0.000001094 38 1 0.000000421 -0.000002054 -0.000000766 39 1 0.000000532 -0.000003028 -0.000000331 40 1 0.000000242 -0.000002427 0.000001193 41 1 0.000000138 -0.000001433 0.000000759 42 1 -0.000000177 0.000001057 0.000000017 43 1 -0.000000091 0.000001053 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003800 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 0.000000152 RMS 0.000000035 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 45 DE= -3.64D-12 DEPred=-4.25D-11 R= 8.56D-02 Trust test= 8.56D-02 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00046 0.00163 0.00198 0.00627 0.00735 Eigenvalues --- 0.01216 0.01501 0.01632 0.01658 0.01744 Eigenvalues --- 0.01808 0.01883 0.01926 0.01955 0.02092 Eigenvalues --- 0.02097 0.02140 0.02145 0.02173 0.02186 Eigenvalues --- 0.02194 0.02207 0.02223 0.02269 0.02416 Eigenvalues --- 0.02450 0.02524 0.02561 0.02598 0.02722 Eigenvalues --- 0.02799 0.03443 0.04513 0.04887 0.05718 Eigenvalues --- 0.05857 0.06116 0.06562 0.06732 0.07078 Eigenvalues --- 0.08004 0.08336 0.09109 0.09546 0.11877 Eigenvalues --- 0.12940 0.13735 0.15732 0.15823 0.15935 Eigenvalues --- 0.15974 0.15999 0.16006 0.16013 0.16108 Eigenvalues --- 0.16383 0.16644 0.18002 0.19481 0.20899 Eigenvalues --- 0.21940 0.22304 0.22490 0.22820 0.23741 Eigenvalues --- 0.23773 0.24155 0.24301 0.24623 0.24969 Eigenvalues --- 0.25198 0.25563 0.26063 0.26700 0.27774 Eigenvalues --- 0.28607 0.29725 0.30885 0.31372 0.31867 Eigenvalues --- 0.32570 0.33356 0.34294 0.34750 0.34785 Eigenvalues --- 0.34994 0.35100 0.35244 0.35293 0.35394 Eigenvalues --- 0.35419 0.35450 0.35551 0.35707 0.35930 Eigenvalues --- 0.36047 0.36089 0.36578 0.39864 0.41983 Eigenvalues --- 0.42494 0.43319 0.45489 0.45760 0.46280 Eigenvalues --- 0.46470 0.47719 0.48099 0.49019 0.49308 Eigenvalues --- 0.50554 0.51088 0.51791 0.52354 0.53366 Eigenvalues --- 0.54445 0.55376 0.56774 0.58675 0.60331 Eigenvalues --- 0.64407 0.66558 1.29540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.13319550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63609 0.36391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 -0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A12 1.92463 0.00000 -0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 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D36 -0.86949 -0.00000 -0.00000 0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 -0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 -0.00000 -0.00000 0.00000 -0.00000 1.60589 D39 -0.04160 -0.00000 -0.00000 0.00000 0.00000 -0.04160 D40 -2.56116 -0.00000 -0.00000 0.00000 0.00000 -2.56116 D41 2.45296 0.00000 -0.00000 0.00000 0.00000 2.45296 D42 -0.06660 0.00000 -0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00001 -0.00001 0.07397 D44 2.66665 -0.00000 0.00000 -0.00001 -0.00000 2.66664 D45 -2.39358 -0.00000 0.00000 -0.00001 -0.00001 -2.39359 D46 0.19909 -0.00000 0.00000 -0.00001 -0.00000 0.19908 D47 -2.87810 0.00000 -0.00000 -0.00000 -0.00001 -2.87810 D48 0.27821 0.00000 -0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 -0.00000 -0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 -0.00000 -0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 -0.00000 -0.00000 -0.00000 -0.00001 2.28819 D52 -0.83869 -0.00000 -0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 0.00001 0.00001 0.07752 D54 3.07447 0.00000 0.00000 0.00001 0.00001 3.07447 D55 -2.46939 -0.00000 0.00000 0.00001 0.00001 -2.46939 D56 0.52757 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24707 -0.00000 0.00000 0.00001 0.00001 1.24708 D58 -2.03916 0.00000 0.00000 0.00001 0.00001 -2.03915 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 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0.01696 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00096 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 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 0.000027 0.000004 NO Predicted change in Energy=-1.522751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612509 5.315351 7.281432 2 9 0 -1.115673 7.945795 3.831404 3 9 0 3.888853 9.618382 3.864476 4 8 0 3.105101 5.629120 4.901134 5 1 0 3.257141 5.388173 3.965625 6 7 0 5.277059 7.434527 0.956555 7 7 0 4.369487 6.034455 2.467796 8 7 0 4.958075 7.079230 3.088874 9 7 0 2.047221 7.544759 8.477739 10 7 0 -0.367781 9.397660 15.460540 11 6 0 4.583824 6.294011 1.190459 12 6 0 5.490536 7.902972 2.173887 13 6 0 4.934251 7.174467 4.540265 14 6 0 3.530668 6.931656 5.060427 15 6 0 2.415909 8.011400 4.920380 16 6 0 1.057804 7.521379 4.582119 17 6 0 0.114238 8.377775 4.147411 18 6 0 0.348405 9.808775 4.259132 19 6 0 1.637499 10.186833 4.203030 20 6 0 2.661777 9.350699 4.358447 21 6 0 3.062568 7.583964 6.292788 22 6 0 2.279415 6.924834 7.358519 23 6 0 0.980526 5.534056 8.859939 24 6 0 1.311191 6.769192 9.346580 25 6 0 0.950141 7.317846 10.667412 26 6 0 0.332443 6.522216 11.641487 27 6 0 -0.010158 7.052488 12.875005 28 6 0 0.268328 8.396476 13.151344 29 6 0 0.890063 9.200416 12.190004 30 6 0 1.226980 8.659687 10.958146 31 6 0 -0.084032 8.951171 14.430539 32 1 0 4.227267 5.638215 0.409523 33 1 0 6.007584 8.813857 2.438667 34 1 0 0.825971 6.470177 4.700516 35 1 0 -0.477036 10.446100 4.570821 36 1 0 3.689907 8.376061 6.689437 37 1 0 0.405207 4.750896 9.331428 38 1 0 0.122530 5.476865 11.442777 39 1 0 -0.487374 6.433533 13.626259 40 1 0 1.103984 10.240039 12.411325 41 1 0 1.708228 9.272559 10.205401 42 1 0 5.317386 8.152117 4.821913 43 1 0 5.576975 6.395816 4.960038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124930 0.000000 3 F 5.947555 5.276735 0.000000 4 O 2.827031 4.932164 4.195610 0.000000 5 H 3.701986 5.067637 4.278313 0.977931 0.000000 6 N 7.610776 7.028028 3.892601 4.851453 4.161987 7 N 5.593669 5.966543 3.876371 2.772021 1.974458 8 N 5.646382 6.180024 2.862182 2.969952 2.553731 9 N 2.567174 5.634994 5.382724 4.192957 5.145284 10 N 9.353320 11.743255 12.354609 11.737285 12.702327 11 C 6.847368 6.495172 4.322591 4.049421 3.206583 12 C 6.915337 6.811108 2.892423 4.277683 3.810851 13 C 4.690872 6.139953 2.742676 2.421593 2.516695 14 C 3.350319 4.911972 2.962616 1.379523 1.912002 15 C 3.672696 3.696247 2.422167 2.480043 2.915570 16 C 3.529951 2.338312 3.595451 2.806037 3.125335 17 C 4.630912 1.341323 3.983325 4.131401 4.341498 18 C 5.560856 2.407732 3.567461 5.047877 5.299869 19 C 5.762683 3.569358 2.346562 4.838797 5.070181 20 C 5.092037 4.064562 1.349584 3.786977 4.026211 21 C 2.868221 4.862821 3.273883 2.399985 3.205471 22 C 1.743887 5.000953 4.696151 2.898168 3.850845 23 C 1.714327 5.957910 7.077764 4.493884 5.399867 24 C 2.543478 6.139318 6.694452 4.927461 5.886307 25 C 3.989182 7.168885 7.759410 6.383230 7.345737 26 C 4.701613 8.069759 9.094844 7.342862 8.292091 27 C 6.077725 9.154609 10.147696 8.678332 9.634430 28 C 6.764319 9.432913 10.042269 9.152678 10.117328 29 C 6.301566 8.686958 8.858999 8.413571 9.368921 30 C 4.985122 7.535789 7.637069 7.028448 7.982463 31 C 8.197997 10.696575 11.307992 10.583768 11.548715 32 H 7.359643 6.751386 5.281378 4.629677 3.694527 33 H 7.416778 7.309860 2.677538 4.962932 4.651005 34 H 2.934858 2.588974 4.471175 2.437634 2.760686 35 H 6.167511 2.684422 4.499447 6.011997 6.316088 36 H 3.746196 5.607770 3.092466 3.329522 4.066192 37 H 2.445132 6.539933 8.106527 5.261959 6.109950 38 H 4.422998 8.097021 9.421677 7.191106 8.108110 39 H 6.776184 9.930804 11.161856 9.469993 10.413550 40 H 7.129302 9.154533 9.010582 9.037036 9.975297 41 H 4.921204 7.096657 6.714317 6.584919 7.511484 42 H 5.274713 6.512137 2.259939 3.356486 3.552074 43 H 4.719456 6.961881 3.799335 2.588716 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186099 6.617654 6.142447 0.000000 10 N 15.687055 14.232507 13.667405 7.617413 0.000000 11 C 1.355014 1.320946 2.088207 7.816852 15.420319 12 C 1.321707 2.198746 1.341367 7.191890 14.597572 13 C 3.609450 2.431813 1.454708 4.896505 12.341253 14 C 4.488266 2.868854 2.438502 3.775517 11.377232 15 C 4.922486 3.706743 3.268939 3.606728 10.989341 16 C 5.563665 4.201017 4.199689 4.019371 11.130712 17 C 6.142150 5.139981 5.125376 4.814777 11.369230 18 C 6.390281 5.798575 5.483519 5.080196 11.231806 19 C 5.600106 5.264697 4.682389 5.041980 11.461914 20 C 4.699392 4.181902 3.470500 4.539566 11.508123 21 C 5.779419 4.328924 3.756697 2.409663 9.955122 22 C 7.087369 5.392620 5.042710 1.300335 8.874979 23 C 9.194317 7.252237 7.177301 2.307995 7.766164 24 C 9.303940 7.563774 7.249467 1.377726 6.863548 25 C 10.631866 8.976231 8.576405 2.459623 5.388563 26 C 11.808866 10.034552 9.739298 3.741037 4.831527 27 C 13.044158 11.337005 10.975081 4.879660 3.508947 28 C 13.218381 11.684898 11.179542 5.072718 2.596034 29 C 12.188293 10.800511 10.192091 4.226243 3.509627 30 C 10.859833 9.426199 8.851235 2.840472 4.833158 31 C 14.580457 13.093826 12.552305 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572259 16.179648 33 H 2.152411 3.226342 2.129124 7.332494 14.510523 34 H 5.895710 4.210867 4.476898 4.112613 11.214870 35 H 7.432503 6.882885 6.562957 5.482122 10.940618 36 H 6.022580 4.875161 4.031634 2.566614 9.718063 37 H 10.053622 8.029476 8.069648 3.351218 7.730196 38 H 11.847466 9.944739 9.784567 4.095371 5.635198 39 H 13.955360 12.176192 11.878818 5.845191 3.487827 40 H 12.509885 11.279371 10.571321 4.860796 3.489041 41 H 10.082463 8.799894 8.125094 2.466784 5.651721 42 H 3.931609 3.305279 2.069690 4.942462 12.126537 43 H 4.146896 2.792826 2.085988 5.114044 12.434296 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061081 3.621691 1.516433 0.000000 15 C 4.643446 4.124114 2.680857 1.558252 0.000000 16 C 5.044066 5.059081 3.892164 2.586814 1.482899 17 C 5.750030 5.746722 4.983454 3.820584 2.455484 18 C 6.301515 5.867013 5.296093 4.364251 2.818223 19 C 5.736766 4.917249 4.478465 3.862045 2.419302 20 C 4.803515 3.856176 3.151695 2.664492 1.473073 21 C 5.478317 4.791883 2.596579 1.470828 1.576190 22 C 6.614621 6.176444 3.879823 2.616660 2.672785 23 C 8.507773 8.405667 6.081321 4.784642 4.870080 24 C 8.801036 8.378538 6.032534 4.829449 4.728078 25 C 10.201202 9.648706 7.309967 6.184379 5.971421 26 C 11.284959 10.869584 8.487014 7.328481 7.192480 27 C 12.578099 12.062126 9.691746 8.580191 8.371461 28 C 12.888236 12.166329 9.869894 8.845987 8.515230 29 C 11.961649 11.098212 8.886981 7.934162 7.522592 30 C 10.595873 9.793556 7.559030 6.563243 6.187766 31 C 14.288075 13.505556 11.231979 10.244193 9.878056 32 H 1.080307 3.136551 4.463511 4.877413 5.409331 33 H 3.151942 1.080351 2.873388 4.068343 4.438803 34 H 5.145192 5.494990 4.171291 2.767289 2.225221 35 H 7.367428 6.915541 6.323492 5.352824 3.797247 36 H 5.947502 4.884288 2.758833 2.182965 2.210342 37 H 9.279947 9.328802 7.024327 5.724131 5.842187 38 H 11.210749 10.982431 8.583657 7.380122 7.363770 39 H 13.430772 13.001980 10.606521 9.474506 9.311876 40 H 12.393073 11.380196 9.274819 8.418426 7.924786 41 H 9.920180 8.982585 6.848575 5.939012 5.479304 42 H 4.144650 2.665351 1.087161 2.176873 2.906556 43 H 3.899543 3.168853 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636168 3.731680 4.056134 3.629441 2.650219 22 C 3.091375 4.136454 4.653184 4.583645 3.877042 23 C 4.717539 5.571814 6.311911 6.615644 6.136513 24 C 4.830122 5.572396 6.004011 6.184080 5.776654 25 C 6.089648 6.658273 6.901657 7.105757 6.845819 26 C 7.166530 7.723464 8.080897 8.394238 8.152839 27 C 8.374507 8.828520 9.053118 9.367072 9.216982 28 C 8.649895 9.005271 9.004023 9.227802 9.162651 29 C 7.792767 8.121696 7.972592 8.082291 8.030868 30 C 6.479050 6.906792 6.853400 6.937744 6.789121 31 C 10.016959 10.301010 10.216653 10.444734 10.447302 32 H 5.567976 6.196290 6.874491 6.464327 5.641569 33 H 5.546639 6.151545 6.027459 4.908736 3.894635 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478395 4.387176 4.373178 3.697768 2.727725 37 H 5.536913 6.333479 7.163349 7.574195 7.140087 38 H 7.219654 7.850969 8.391735 8.768857 8.464165 39 H 9.239451 9.694874 9.991689 10.363377 10.213684 40 H 8.287926 8.528769 8.198484 8.225788 8.250242 41 H 5.925452 6.327771 6.123296 6.072014 5.924713 42 H 4.312699 5.251536 5.268018 4.250254 2.950196 43 H 4.672539 5.867710 6.283112 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489210 5.518316 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230648 32 H 6.305178 7.330626 9.053271 9.468558 10.898854 33 H 5.003999 6.455431 8.789831 8.599769 9.773844 34 H 2.962806 3.063363 4.266264 4.680893 6.028085 35 H 4.866805 5.269592 6.682005 6.286913 6.999373 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722220 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471479 3.734006 4.039334 2.676202 2.146871 42 H 2.751450 4.143654 6.478291 6.199572 7.344298 43 H 3.083855 4.111748 6.089269 6.130095 7.404853 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920912 13.241759 13.624801 12.751704 11.375608 33 H 11.052182 12.175088 12.160374 11.019393 9.770336 34 H 6.958689 8.237746 8.685510 7.971872 6.641739 35 H 8.126896 8.982986 8.853355 7.840449 6.847836 36 H 6.263554 7.328272 7.311898 6.226952 4.936429 37 H 2.911914 4.245797 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718241 9.743311 8.659613 7.392050 43 H 8.494872 9.710508 9.964028 9.061199 7.747572 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451083 4.167932 0.000000 34 H 10.082498 5.538375 6.120287 0.000000 35 H 9.980145 7.909654 7.018589 4.186002 0.000000 36 H 8.631224 6.871818 4.861310 3.973705 5.112436 37 H 6.624394 9.746583 9.767519 4.957652 7.475098 38 H 4.586959 11.773173 11.262476 6.851246 8.501561 39 H 2.673584 14.054981 13.153427 9.021923 9.904633 40 H 2.673908 13.227810 11.204160 8.587533 8.000974 41 H 4.600791 10.747708 8.889152 6.239830 6.156384 42 H 11.051674 5.193963 2.567904 4.797549 6.237045 43 H 11.325512 4.806543 3.519894 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612545 2.250496 0.000000 39 H 8.327220 4.698249 2.460648 0.000000 40 H 6.549918 6.332831 4.958746 4.300927 0.000000 41 H 4.134339 4.786139 4.295675 4.958126 2.483391 42 H 2.487265 7.485555 8.830591 10.684816 8.928122 43 H 3.236235 6.968643 8.521815 10.577388 9.503020 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270214 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333893267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000046 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2516 1770. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000204 -0.000000103 -0.000000978 2 9 -0.000000249 0.000001109 0.000000295 3 9 -0.000000358 0.000001353 0.000000762 4 8 -0.000000115 0.000000980 -0.000000961 5 1 -0.000000084 0.000001165 -0.000001163 6 7 -0.000000568 0.000002599 -0.000000009 7 7 -0.000000110 0.000002060 -0.000000922 8 7 -0.000000217 0.000001990 -0.000000155 9 7 0.000000012 -0.000000741 -0.000000124 10 7 0.000000544 -0.000003917 0.000000838 11 6 -0.000000591 0.000002235 -0.000000947 12 6 -0.000000136 0.000002400 0.000000158 13 6 -0.000000197 0.000001137 -0.000000425 14 6 0.000000151 0.000001271 -0.000000396 15 6 -0.000000463 0.000000655 -0.000000022 16 6 -0.000000079 0.000000914 0.000000067 17 6 -0.000000294 0.000001206 0.000000603 18 6 -0.000000308 0.000000687 0.000001104 19 6 -0.000000248 0.000001373 0.000000988 20 6 -0.000000170 0.000001123 0.000000840 21 6 -0.000000088 0.000000191 0.000000207 22 6 0.000000198 -0.000000191 -0.000000302 23 6 0.000000272 -0.000000817 -0.000000787 24 6 0.000000233 -0.000001062 -0.000000271 25 6 0.000000290 -0.000001691 0.000000018 26 6 0.000000401 -0.000002004 -0.000000394 27 6 0.000000507 -0.000002653 -0.000000172 28 6 0.000000385 -0.000002889 0.000000437 29 6 0.000000263 -0.000002382 0.000000734 30 6 0.000000220 -0.000001886 0.000000491 31 6 0.000000358 -0.000003109 0.000001026 32 1 -0.000000327 0.000002853 -0.000001084 33 1 -0.000000397 0.000002215 0.000000242 34 1 -0.000000108 0.000000884 -0.000000400 35 1 -0.000000342 0.000000932 0.000001425 36 1 -0.000000070 0.000000255 0.000000195 37 1 0.000000326 -0.000001191 -0.000001063 38 1 0.000000438 -0.000002114 -0.000000778 39 1 0.000000539 -0.000003046 -0.000000264 40 1 0.000000230 -0.000002383 0.000001227 41 1 0.000000138 -0.000001425 0.000000724 42 1 -0.000000172 0.000001059 0.000000016 43 1 -0.000000017 0.000000959 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000085 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 46 DE= 2.59D-11 DEPred=-1.52D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00174 0.00212 0.00624 0.00746 Eigenvalues --- 0.01220 0.01495 0.01628 0.01676 0.01746 Eigenvalues --- 0.01807 0.01891 0.01925 0.01956 0.02094 Eigenvalues --- 0.02101 0.02142 0.02145 0.02174 0.02188 Eigenvalues --- 0.02195 0.02207 0.02223 0.02269 0.02421 Eigenvalues --- 0.02480 0.02529 0.02558 0.02600 0.02717 Eigenvalues --- 0.02816 0.03436 0.04553 0.04956 0.05683 Eigenvalues --- 0.05873 0.06214 0.06602 0.06744 0.07085 Eigenvalues --- 0.08054 0.08331 0.09101 0.09708 0.12052 Eigenvalues --- 0.13039 0.13885 0.15709 0.15783 0.15913 Eigenvalues --- 0.15977 0.16000 0.16006 0.16012 0.16109 Eigenvalues --- 0.16346 0.16622 0.18038 0.19528 0.20880 Eigenvalues --- 0.21915 0.22329 0.22526 0.22799 0.23751 Eigenvalues --- 0.23792 0.24131 0.24292 0.24623 0.24974 Eigenvalues --- 0.25155 0.25602 0.26116 0.27025 0.27926 Eigenvalues --- 0.28560 0.29784 0.30889 0.31365 0.31729 Eigenvalues --- 0.32634 0.33351 0.34317 0.34782 0.34834 Eigenvalues --- 0.34999 0.35090 0.35243 0.35289 0.35394 Eigenvalues --- 0.35419 0.35449 0.35550 0.35713 0.35938 Eigenvalues --- 0.36055 0.36117 0.36586 0.39837 0.41919 Eigenvalues --- 0.42491 0.42890 0.45286 0.45766 0.46278 Eigenvalues --- 0.46508 0.47759 0.48128 0.49030 0.49352 Eigenvalues --- 0.50399 0.51049 0.51825 0.52405 0.53363 Eigenvalues --- 0.54543 0.55382 0.56784 0.58695 0.60375 Eigenvalues --- 0.64411 0.66661 1.29544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.29272124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.73333461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79463 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18266 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 0.00000 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0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73690 0.00000 0.00000 0.00001 0.00001 2.73691 D74 -0.25400 0.00000 0.00000 0.00001 0.00001 -0.25400 D75 -0.12654 0.00000 0.00000 -0.00001 -0.00001 -0.12655 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19190 0.00000 0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96272 D79 -2.74183 0.00000 0.00000 -0.00000 -0.00000 -2.74184 D80 0.38674 0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D84 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01772 0.00000 0.00000 0.00002 0.00002 -3.01770 D86 0.12477 0.00000 0.00000 0.00002 0.00002 0.12479 D87 0.13198 0.00000 0.00000 0.00002 0.00002 0.13200 D88 -3.00871 -0.00000 0.00000 0.00002 0.00002 -3.00869 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000026 0.000004 NO Predicted change in Energy=-1.728914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612489 5.315364 7.281425 2 9 0 -1.115666 7.945812 3.831354 3 9 0 3.888867 9.618386 3.864491 4 8 0 3.105086 5.629130 4.901134 5 1 0 3.257145 5.388173 3.965630 6 7 0 5.277052 7.434512 0.956568 7 7 0 4.369513 6.034430 2.467816 8 7 0 4.958079 7.079221 3.088888 9 7 0 2.047204 7.544768 8.477736 10 7 0 -0.367744 9.397631 15.460567 11 6 0 4.583842 6.293982 1.190477 12 6 0 5.490521 7.902969 2.173897 13 6 0 4.934247 7.174465 4.540278 14 6 0 3.530659 6.931665 5.060430 15 6 0 2.415902 8.011410 4.920372 16 6 0 1.057800 7.521392 4.582099 17 6 0 0.114242 8.377790 4.147376 18 6 0 0.348413 9.808789 4.259093 19 6 0 1.637509 10.186845 4.203003 20 6 0 2.661781 9.350708 4.358441 21 6 0 3.062551 7.583975 6.292786 22 6 0 2.279396 6.924846 7.358515 23 6 0 0.980510 5.534064 8.859933 24 6 0 1.311177 6.769198 9.346577 25 6 0 0.950136 7.317847 10.667414 26 6 0 0.332467 6.522206 11.641498 27 6 0 -0.010123 7.052472 12.875022 28 6 0 0.268343 8.396464 13.151357 29 6 0 0.890048 9.200415 12.190007 30 6 0 1.226955 8.659692 10.958144 31 6 0 -0.084004 8.951152 14.430559 32 1 0 4.227300 5.638174 0.409544 33 1 0 6.007548 8.813869 2.438670 34 1 0 0.825962 6.470192 4.700498 35 1 0 -0.477029 10.446119 4.570768 36 1 0 3.689888 8.376075 6.689435 37 1 0 0.405192 4.750903 9.331422 38 1 0 0.122571 5.476851 11.442791 39 1 0 -0.487315 6.433507 13.626284 40 1 0 1.103954 10.240042 12.411326 41 1 0 1.708181 9.272573 10.205391 42 1 0 5.317388 8.152113 4.821925 43 1 0 5.576962 6.395810 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124946 0.000000 3 F 5.947549 5.276738 0.000000 4 O 2.827027 4.932160 4.195606 0.000000 5 H 3.701985 5.067646 4.278318 0.977931 0.000000 6 N 7.610757 7.027992 3.892606 4.851437 4.161969 7 N 5.593663 5.966558 3.876399 2.772017 1.974451 8 N 5.646373 6.180018 2.862190 2.969946 2.553722 9 N 2.567173 5.635020 5.382717 4.192954 5.145285 10 N 9.353320 11.743328 12.354612 11.737281 12.702328 11 C 6.847355 6.495165 4.322615 4.049410 3.206570 12 C 6.915322 6.811073 2.892414 4.277671 3.810837 13 C 4.690866 6.139951 2.742674 2.421591 2.516690 14 C 3.350317 4.911971 2.962609 1.379523 1.912005 15 C 3.672697 3.696246 2.422166 2.480041 2.915578 16 C 3.529958 2.338313 3.595453 2.806033 3.125344 17 C 4.630924 1.341323 3.983328 4.131397 4.341507 18 C 5.560867 2.407731 3.567461 5.047872 5.299876 19 C 5.762693 3.569359 2.346562 4.838795 5.070190 20 C 5.092038 4.064562 1.349585 3.786975 4.026219 21 C 2.868220 4.862826 3.273873 2.399984 3.205475 22 C 1.743887 5.000968 4.696143 2.898165 3.850847 23 C 1.714327 5.957943 7.077759 4.493880 5.399866 24 C 2.543477 6.139354 6.694447 4.927457 5.886307 25 C 3.989182 7.168932 7.759407 6.383225 7.345736 26 C 4.701613 8.069826 9.094842 7.342854 8.292088 27 C 6.077725 9.154682 10.147695 8.678324 9.634427 28 C 6.764319 9.432975 10.042269 9.152673 10.117328 29 C 6.301565 8.687002 8.858998 8.413569 9.368923 30 C 4.985121 7.535823 7.637066 7.028446 7.982465 31 C 8.197998 10.696643 11.307993 10.583764 11.548716 32 H 7.359633 6.751390 5.281409 4.629668 3.694517 33 H 7.416762 7.309807 2.677503 4.962920 4.650991 34 H 2.934866 2.588974 4.471178 2.437632 2.760697 35 H 6.167527 2.684422 4.499447 6.011994 6.316096 36 H 3.746197 5.607771 3.092449 3.329522 4.066194 37 H 2.445132 6.539969 8.106524 5.261955 6.109949 38 H 4.422997 8.097096 9.421673 7.191096 8.108104 39 H 6.776183 9.930888 11.161856 9.469985 10.413546 40 H 7.129302 9.154568 9.010582 9.037036 9.975301 41 H 4.921203 7.096672 6.714312 6.584919 7.511489 42 H 5.274710 6.512141 2.259935 3.356486 3.552070 43 H 4.719445 6.961879 3.799332 2.588714 2.717676 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186088 6.617657 6.142443 0.000000 10 N 15.687050 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088209 7.816849 15.420321 12 C 1.321707 2.198747 1.341367 7.191880 14.597564 13 C 3.609449 2.431811 1.454707 4.896500 12.341243 14 C 4.488254 2.868859 2.438499 3.775515 11.377231 15 C 4.922472 3.706761 3.268941 3.606734 10.989358 16 C 5.563641 4.201035 4.199686 4.019385 11.130746 17 C 6.142120 5.140000 5.125372 4.814799 11.369286 18 C 6.390253 5.798595 5.483515 5.080220 11.231872 19 C 5.600085 5.264720 4.682389 5.042000 11.461964 20 C 4.699381 4.181927 3.470504 4.539572 11.508146 21 C 5.779410 4.328930 3.756696 2.409662 9.955123 22 C 7.087357 5.392621 5.042706 1.300335 8.874980 23 C 9.194301 7.252233 7.177293 2.307995 7.766163 24 C 9.303927 7.563773 7.249460 1.377726 6.863549 25 C 10.631855 8.976230 8.576398 2.459623 5.388564 26 C 11.808851 10.034546 9.739286 3.741035 4.831527 27 C 13.044145 11.336999 10.975070 4.879659 3.508947 28 C 13.218373 11.684898 11.179536 5.072718 2.596034 29 C 12.188289 10.800516 10.192091 4.226244 3.509628 30 C 10.859828 9.426205 8.851235 2.840473 4.833160 31 C 14.580451 13.093827 12.552300 6.477351 1.157915 32 H 2.151289 2.100887 3.128824 8.572260 16.179655 33 H 2.152411 3.226343 2.129125 7.332480 14.510511 34 H 5.895687 4.210881 4.476896 4.112624 11.214897 35 H 7.432474 6.882905 6.562954 5.482152 10.940703 36 H 6.022574 4.875168 4.031635 2.566613 9.718060 37 H 10.053605 8.029469 8.069639 3.351218 7.730196 38 H 11.847446 9.944727 9.784550 4.095368 5.635197 39 H 13.955345 12.176184 11.878803 5.845189 3.487825 40 H 12.509885 11.279381 10.571325 4.860798 3.489043 41 H 10.082462 8.799905 8.125099 2.466788 5.651723 42 H 3.931611 3.305280 2.069690 4.942462 12.126530 43 H 4.146899 2.792811 2.085986 5.114036 12.434274 11 12 13 14 15 11 C 0.000000 12 C 2.092372 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061079 3.621680 1.516433 0.000000 15 C 4.643451 4.124096 2.680860 1.558252 0.000000 16 C 5.044066 5.059057 3.892165 2.586815 1.482898 17 C 5.750029 5.746691 4.983454 3.820583 2.455483 18 C 6.301518 5.866981 5.296093 4.364249 2.818221 19 C 5.736774 4.917222 4.478468 3.862046 2.419304 20 C 4.803528 3.856157 3.151698 2.664490 1.473073 21 C 5.478318 4.791873 2.596580 1.470828 1.576191 22 C 6.614616 6.176432 3.879820 2.616658 2.672788 23 C 8.507763 8.405653 6.081314 4.784640 4.870086 24 C 8.801030 8.378526 6.032527 4.829447 4.728086 25 C 10.201199 9.648695 7.309959 6.184376 5.971432 26 C 11.284951 10.869568 8.486998 7.328475 7.192493 27 C 12.578092 12.062111 9.691730 8.580185 8.371476 28 C 12.888235 12.166319 9.869884 8.845985 8.515245 29 C 11.961652 11.098207 8.886978 7.934162 7.522603 30 C 10.595876 9.793550 7.559028 6.563243 6.187774 31 C 14.288076 13.505547 11.231969 10.244191 9.878072 32 H 1.080307 3.136553 4.463511 4.877414 5.409342 33 H 3.151944 1.080351 2.873391 4.068328 4.438773 34 H 5.145188 5.494969 4.171293 2.767291 2.225221 35 H 7.367430 6.915509 6.323493 5.352824 3.797247 36 H 5.947504 4.884281 2.758835 2.182964 2.210341 37 H 9.279935 9.328787 7.024319 5.724128 5.842193 38 H 11.210735 10.982411 8.583636 7.380114 7.363783 39 H 13.430763 13.001962 10.606501 9.474499 9.311893 40 H 12.393081 11.380195 9.274821 8.418428 7.924796 41 H 9.920187 8.982584 6.848581 5.939015 5.479309 42 H 4.144653 2.665352 1.087160 2.176873 2.906564 43 H 3.899536 3.168863 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365612 1.344559 0.000000 20 C 2.443189 2.735155 2.360377 1.331323 0.000000 21 C 2.636171 3.731683 4.056138 3.629445 2.650218 22 C 3.091384 4.136467 4.653197 4.583657 3.877044 23 C 4.717554 5.571839 6.311937 6.615664 6.136520 24 C 4.830140 5.572425 6.004042 6.184105 5.776662 25 C 6.089671 6.658311 6.901699 7.105789 6.845831 26 C 7.166561 7.723515 8.080952 8.394279 8.152855 27 C 8.374540 8.828575 9.053180 9.367118 9.217001 28 C 8.649924 9.005319 9.004079 9.227844 9.162669 29 C 7.792787 8.121731 7.972634 8.082325 8.030882 30 C 6.479066 6.906820 6.853433 6.937771 6.789132 31 C 10.016991 10.301063 10.216714 10.444781 10.447323 32 H 5.567985 6.196300 6.874505 6.464346 5.641590 33 H 5.546601 6.151496 6.027405 4.908684 3.894595 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331237 36 H 3.478395 4.387176 4.373178 3.697768 2.727718 37 H 5.536929 6.333506 7.163376 7.574216 7.140094 38 H 7.219689 7.851025 8.391794 8.768900 8.464182 39 H 9.239489 9.694937 9.991758 10.363428 10.213706 40 H 8.287942 8.528797 8.198519 8.225817 8.250254 41 H 5.925458 6.327782 6.123313 6.072030 5.924718 42 H 4.312704 5.251541 5.268023 4.250260 2.950202 43 H 4.672538 5.867709 6.283112 5.519454 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305182 7.330624 9.053263 9.468556 10.898854 33 H 5.003984 6.455416 8.789815 8.599753 9.773829 34 H 2.962808 3.063370 4.266278 4.680907 6.028103 35 H 4.866811 5.269609 6.682039 6.286953 6.999427 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840444 2.722221 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471483 3.734008 4.039333 2.676202 2.146871 42 H 2.751455 4.143654 6.478287 6.199569 7.344293 43 H 3.083856 4.111742 6.089255 6.130082 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920907 13.241757 13.624805 12.751711 11.375614 33 H 11.052163 12.175070 12.160360 11.019383 9.770326 34 H 6.958716 8.237775 8.685533 7.971887 6.641750 35 H 8.126967 8.983066 8.853427 7.840503 6.847880 36 H 6.263547 7.328266 7.311895 6.226952 4.936430 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084578 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874061 3.394027 2.147848 1.083438 42 H 8.603058 9.718228 9.743306 8.659614 7.392054 43 H 8.494843 9.710479 9.964008 9.061190 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451069 4.167934 0.000000 34 H 10.082524 5.538379 6.120255 0.000000 35 H 9.980225 7.909667 7.018535 4.186002 0.000000 36 H 8.631221 6.871823 4.861298 3.973705 5.112439 37 H 6.624394 9.746573 9.767503 4.957667 7.475134 38 H 4.586960 11.773163 11.262452 6.851277 8.501638 39 H 2.673585 14.054977 13.153406 9.021956 9.904723 40 H 2.673909 13.227821 11.204154 8.587544 8.001020 41 H 4.600792 10.747718 8.889146 6.239832 6.156406 42 H 11.051668 5.193966 2.567907 4.797553 6.237052 43 H 11.325490 4.806534 3.519915 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612536 2.250501 0.000000 39 H 8.327212 4.698251 2.460649 0.000000 40 H 6.549920 6.332829 4.958746 4.300927 0.000000 41 H 4.134346 4.786137 4.295675 4.958126 2.483392 42 H 2.487270 7.485551 8.830573 10.684799 8.928129 43 H 3.236240 6.968627 8.521779 10.577352 9.503017 41 42 43 41 H 0.000000 42 H 6.577500 0.000000 43 H 7.124378 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327806918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000044 0.000032 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1220 341. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000055 -0.000000313 -0.000000859 2 9 -0.000000139 0.000001158 0.000000529 3 9 -0.000000115 0.000001466 0.000000649 4 8 0.000000115 0.000000777 -0.000000770 5 1 -0.000000111 0.000001597 -0.000000801 6 7 -0.000000142 0.000002884 -0.000000589 7 7 -0.000000474 0.000001919 -0.000000640 8 7 -0.000000224 0.000001616 -0.000000819 9 7 0.000000239 -0.000000489 0.000000166 10 7 0.000000409 -0.000003643 0.000001047 11 6 0.000000067 0.000003218 -0.000000464 12 6 -0.000000629 0.000001875 -0.000000562 13 6 -0.000000080 0.000001158 -0.000000277 14 6 -0.000000369 0.000000287 -0.000000342 15 6 0.000000207 0.000001054 0.000000424 16 6 -0.000000308 0.000000950 -0.000000044 17 6 -0.000000213 0.000001125 0.000000275 18 6 -0.000000330 0.000001326 0.000001105 19 6 -0.000000685 0.000000989 0.000001300 20 6 -0.000000467 0.000001041 0.000000708 21 6 0.000000023 0.000000425 -0.000000415 22 6 -0.000000099 -0.000000233 -0.000000300 23 6 0.000000227 -0.000001078 -0.000000852 24 6 0.000000222 -0.000001151 -0.000000382 25 6 0.000000265 -0.000001638 -0.000000078 26 6 0.000000314 -0.000002342 -0.000000205 27 6 0.000000312 -0.000002757 0.000000022 28 6 0.000000394 -0.000002685 0.000000460 29 6 0.000000349 -0.000002223 0.000000810 30 6 0.000000282 -0.000001609 0.000000562 31 6 0.000000550 -0.000003616 0.000000545 32 1 -0.000000370 0.000002967 -0.000000809 33 1 -0.000000349 0.000001983 0.000000279 34 1 -0.000000061 0.000000833 -0.000000363 35 1 -0.000000216 0.000000689 0.000001370 36 1 -0.000000036 0.000000104 0.000000249 37 1 0.000000355 -0.000001051 -0.000001138 38 1 0.000000419 -0.000001960 -0.000000753 39 1 0.000000497 -0.000002987 -0.000000380 40 1 0.000000265 -0.000002457 0.000001199 41 1 0.000000161 -0.000001468 0.000000805 42 1 -0.000000192 0.000001132 0.000000029 43 1 -0.000000117 0.000001125 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000146 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 47 DE= 1.68D-11 DEPred=-1.73D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00162 0.00207 0.00658 0.00834 Eigenvalues --- 0.01223 0.01508 0.01632 0.01702 0.01741 Eigenvalues --- 0.01807 0.01901 0.01934 0.02001 0.02099 Eigenvalues --- 0.02107 0.02141 0.02147 0.02179 0.02195 Eigenvalues --- 0.02202 0.02208 0.02239 0.02270 0.02426 Eigenvalues --- 0.02477 0.02535 0.02563 0.02598 0.02765 Eigenvalues --- 0.03037 0.03458 0.04745 0.05112 0.05707 Eigenvalues --- 0.05912 0.06291 0.06656 0.06890 0.07167 Eigenvalues --- 0.08223 0.08340 0.09131 0.09987 0.12287 Eigenvalues --- 0.13048 0.13725 0.15717 0.15827 0.15956 Eigenvalues --- 0.15999 0.16006 0.16011 0.16061 0.16117 Eigenvalues --- 0.16461 0.16709 0.18064 0.19685 0.20943 Eigenvalues --- 0.21950 0.22291 0.22788 0.22911 0.23707 Eigenvalues --- 0.23869 0.24136 0.24333 0.24657 0.24990 Eigenvalues --- 0.25165 0.25742 0.26129 0.27565 0.28565 Eigenvalues --- 0.29706 0.30055 0.30844 0.31434 0.32409 Eigenvalues --- 0.33242 0.33692 0.34332 0.34777 0.34934 Eigenvalues --- 0.35008 0.35116 0.35249 0.35300 0.35408 Eigenvalues --- 0.35426 0.35452 0.35554 0.35752 0.35958 Eigenvalues --- 0.36059 0.36519 0.36846 0.40004 0.41976 Eigenvalues --- 0.42498 0.43363 0.45329 0.45789 0.46402 Eigenvalues --- 0.46582 0.47768 0.48152 0.49109 0.49835 Eigenvalues --- 0.50606 0.51159 0.52006 0.52468 0.53472 Eigenvalues --- 0.54508 0.55439 0.56860 0.58694 0.60846 Eigenvalues --- 0.64416 0.67566 1.29824 Eigenvalue 1 is 6.15D-06 Eigenvector: D87 D88 D85 D86 D25 1 0.49178 0.48464 0.47755 0.47040 0.07789 D24 D23 D83 D92 D6 1 0.07728 0.07449 0.05884 0.05701 -0.05520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.91534717D-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: 0.10950 0.89050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55035 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.509040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315359 7.281429 2 9 0 -1.115669 7.945798 3.831370 3 9 0 3.888860 9.618385 3.864484 4 8 0 3.105094 5.629126 4.901135 5 1 0 3.257145 5.388173 3.965629 6 7 0 5.277055 7.434520 0.956563 7 7 0 4.369502 6.034443 2.467809 8 7 0 4.958077 7.079226 3.088883 9 7 0 2.047211 7.544765 8.477738 10 7 0 -0.367756 9.397642 15.460558 11 6 0 4.583834 6.293996 1.190471 12 6 0 5.490528 7.902972 2.173893 13 6 0 4.934249 7.174468 4.540274 14 6 0 3.530663 6.931662 5.060430 15 6 0 2.415903 8.011406 4.920376 16 6 0 1.057802 7.521385 4.582107 17 6 0 0.114239 8.377780 4.147387 18 6 0 0.348407 9.808780 4.259102 19 6 0 1.637502 10.186838 4.203009 20 6 0 2.661777 9.350704 4.358442 21 6 0 3.062558 7.583971 6.292787 22 6 0 2.279404 6.924842 7.358517 23 6 0 0.980517 5.534061 8.859936 24 6 0 1.311183 6.769196 9.346579 25 6 0 0.950138 7.317847 10.667414 26 6 0 0.332450 6.522213 11.641491 27 6 0 -0.010144 7.052481 12.875013 28 6 0 0.268338 8.396469 13.151353 29 6 0 0.890063 9.200413 12.190010 30 6 0 1.226974 8.659688 10.958149 31 6 0 -0.084013 8.951159 14.430553 32 1 0 4.227286 5.638193 0.409536 33 1 0 6.007565 8.813864 2.438670 34 1 0 0.825966 6.470184 4.700508 35 1 0 -0.477037 10.446107 4.570779 36 1 0 3.689895 8.376070 6.689436 37 1 0 0.405200 4.750900 9.331426 38 1 0 0.122541 5.476861 11.442780 39 1 0 -0.487352 6.433521 13.626269 40 1 0 1.103982 10.240037 12.411333 41 1 0 1.708214 9.272564 10.205401 42 1 0 5.317385 8.152118 4.821920 43 1 0 5.576968 6.395816 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827028 4.932160 4.195607 0.000000 5 H 3.701985 5.067639 4.278315 0.977931 0.000000 6 N 7.610765 7.028004 3.892603 4.851444 4.161977 7 N 5.593665 5.966546 3.876385 2.772018 1.974454 8 N 5.646377 6.180018 2.862186 2.969949 2.553726 9 N 2.567174 5.635012 5.382720 4.192955 5.145284 10 N 9.353320 11.743305 12.354612 11.737283 12.702328 11 C 6.847360 6.495163 4.322603 4.049414 3.206575 12 C 6.915329 6.811087 2.892418 4.277677 3.810844 13 C 4.690868 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480043 2.915575 16 C 3.529954 2.338313 3.595453 2.806035 3.125340 17 C 4.630920 1.341323 3.983327 4.131398 4.341502 18 C 5.560865 2.407732 3.567461 5.047874 5.299872 19 C 5.762690 3.569359 2.346561 4.838796 5.070185 20 C 5.092038 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000964 4.696146 2.898167 3.850846 23 C 1.714327 5.957931 7.077761 4.493882 5.399867 24 C 2.543478 6.139343 6.694450 4.927458 5.886307 25 C 3.989182 7.168917 7.759408 6.383227 7.345736 26 C 4.701613 8.069797 9.094843 7.342858 8.292089 27 C 6.077725 9.154653 10.147695 8.678328 9.634429 28 C 6.764319 9.432956 10.042270 9.152675 10.117328 29 C 6.301566 8.686995 8.858999 8.413570 9.368922 30 C 4.985122 7.535820 7.637068 7.028446 7.982464 31 C 8.197998 10.696622 11.307993 10.583766 11.548715 32 H 7.359636 6.751381 5.281394 4.629671 3.694520 33 H 7.416769 7.309830 2.677520 4.962926 4.650997 34 H 2.934860 2.588973 4.471177 2.437633 2.760693 35 H 6.167524 2.684422 4.499447 6.011997 6.316091 36 H 3.746196 5.607773 3.092457 3.329522 4.066193 37 H 2.445132 6.539956 8.106525 5.261956 6.109949 38 H 4.422997 8.097059 9.421674 7.191101 8.108107 39 H 6.776183 9.930851 11.161856 9.469989 10.413548 40 H 7.129303 9.154569 9.010584 9.037036 9.975299 41 H 4.921204 7.096682 6.714316 6.584918 7.511487 42 H 5.274711 6.512138 2.259936 3.356485 3.552072 43 H 4.719450 6.961879 3.799333 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617655 6.142444 0.000000 10 N 15.687052 14.232507 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597568 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488259 2.868856 2.438500 3.775516 11.377231 15 C 4.922479 3.706753 3.268941 3.606731 10.989351 16 C 5.563651 4.201025 4.199687 4.019379 11.130734 17 C 6.142130 5.139987 5.125372 4.814793 11.369269 18 C 6.390262 5.798582 5.483515 5.080215 11.231854 19 C 5.600091 5.264706 4.682387 5.041995 11.461950 20 C 4.699385 4.181914 3.470502 4.539571 11.508139 21 C 5.779414 4.328926 3.756696 2.409663 9.955123 22 C 7.087362 5.392620 5.042708 1.300335 8.874979 23 C 9.194307 7.252234 7.177296 2.307995 7.766164 24 C 9.303932 7.563773 7.249463 1.377726 6.863549 25 C 10.631860 8.976230 8.576401 2.459623 5.388564 26 C 11.808857 10.034548 9.739291 3.741036 4.831527 27 C 13.044151 11.337001 10.975075 4.879660 3.508947 28 C 13.218376 11.684897 11.179538 5.072718 2.596034 29 C 12.188290 10.800512 10.192090 4.226243 3.509628 30 C 10.859830 9.426201 8.851233 2.840472 4.833159 31 C 14.580454 13.093826 12.552302 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572258 16.179651 33 H 2.152411 3.226342 2.129124 7.332487 14.510516 34 H 5.895699 4.210875 4.476898 4.112618 11.214885 35 H 7.432482 6.882892 6.562954 5.482147 10.940681 36 H 6.022576 4.875164 4.031634 2.566613 9.718061 37 H 10.053612 8.029471 8.069643 3.351218 7.730196 38 H 11.847455 9.944732 9.784559 4.095370 5.635197 39 H 13.955351 12.176187 11.878811 5.845190 3.487826 40 H 12.509884 11.279375 10.571322 4.860796 3.489042 41 H 10.082462 8.799899 8.125095 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126532 43 H 4.146898 2.792818 2.085987 5.114039 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621685 1.516433 0.000000 15 C 4.643449 4.124105 2.680859 1.558253 0.000000 16 C 5.044065 5.059068 3.892164 2.586814 1.482898 17 C 5.750025 5.746703 4.983454 3.820583 2.455484 18 C 6.301511 5.866993 5.296093 4.364251 2.818222 19 C 5.736766 4.917232 4.478467 3.862046 2.419303 20 C 4.803520 3.856165 3.151697 2.664491 1.473072 21 C 5.478317 4.791877 2.596579 1.470828 1.576190 22 C 6.614617 6.176438 3.879821 2.616659 2.672786 23 C 8.507767 8.405659 6.081317 4.784640 4.870083 24 C 8.801032 8.378531 6.032530 4.829447 4.728082 25 C 10.201200 9.648700 7.309962 6.184377 5.971427 26 C 11.284954 10.869575 8.487006 7.328478 7.192486 27 C 12.578094 12.062118 9.691737 8.580188 8.371469 28 C 12.888235 12.166323 9.869888 8.845985 8.515238 29 C 11.961650 11.098209 8.886977 7.934162 7.522600 30 C 10.595874 9.793552 7.559027 6.563242 6.187772 31 C 14.288075 13.505551 11.231972 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877413 5.409337 33 H 3.151943 1.080351 2.873390 4.068336 4.438788 34 H 5.145190 5.494980 4.171292 2.767290 2.225221 35 H 7.367423 6.915521 6.323493 5.352825 3.797248 36 H 5.947502 4.884284 2.758834 2.182964 2.210341 37 H 9.279940 9.328794 7.024322 5.724129 5.842190 38 H 11.210740 10.982421 8.583647 7.380118 7.363775 39 H 13.430766 13.001971 10.606511 9.474502 9.311884 40 H 12.393077 11.380194 9.274817 8.418426 7.924794 41 H 9.920183 8.982583 6.848575 5.939013 5.479309 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899540 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731683 4.056139 3.629445 2.650219 22 C 3.091380 4.136463 4.653195 4.583655 3.877044 23 C 4.717547 5.571831 6.311930 6.615658 6.136518 24 C 4.830132 5.572415 6.004034 6.184098 5.776660 25 C 6.089661 6.658299 6.901688 7.105780 6.845827 26 C 7.166546 7.723493 8.080931 8.394263 8.152848 27 C 8.374524 8.828553 9.053158 9.367101 9.216994 28 C 8.649913 9.005304 9.004063 9.227832 9.162663 29 C 7.792782 8.121725 7.972629 8.082319 8.030879 30 C 6.479063 6.906817 6.853431 6.937768 6.789131 31 C 10.016979 10.301047 10.216698 10.444767 10.447316 32 H 5.567979 6.196290 6.874492 6.464332 5.641578 33 H 5.546619 6.151518 6.027429 4.908707 3.894614 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373182 3.697772 2.727723 37 H 5.536922 6.333497 7.163368 7.574210 7.140092 38 H 7.219669 7.850997 8.391768 8.768881 8.464173 39 H 9.239470 9.694909 9.991731 10.363408 10.213696 40 H 8.287941 8.528798 8.198521 8.225816 8.250254 41 H 5.925462 6.327791 6.123323 6.072035 5.924721 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283113 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831384 7.726926 6.621295 5.705640 4.230649 32 H 6.305179 7.330624 9.053265 9.468556 10.898853 33 H 5.003991 6.455423 8.789823 8.599760 9.773836 34 H 2.962806 3.063366 4.266269 4.680899 6.028094 35 H 4.866813 5.269608 6.682031 6.286945 6.999415 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840445 2.722219 2.734421 2.162253 39 H 8.228326 6.868846 5.067701 4.654370 3.406352 40 H 6.951784 6.156548 5.896937 4.634909 3.406481 41 H 4.471481 3.734006 4.039334 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199570 7.344294 43 H 3.083855 4.111744 6.089261 6.130087 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241757 13.624802 12.751707 11.375611 33 H 11.052173 12.175079 12.160367 11.019387 9.770330 34 H 6.958700 8.237759 8.685522 7.971882 6.641747 35 H 8.126942 8.983039 8.853409 7.840498 6.847878 36 H 6.263551 7.328270 7.311897 6.226951 4.936429 37 H 2.911914 4.245797 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603064 9.718234 9.743307 8.659611 7.392049 43 H 8.494857 9.710492 9.964015 9.061190 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451076 4.167933 0.000000 34 H 10.082513 5.538378 6.120271 0.000000 35 H 9.980204 7.909654 7.018559 4.186002 0.000000 36 H 8.631222 6.871819 4.861304 3.973704 5.112444 37 H 6.624394 9.746576 9.767511 4.957659 7.475125 38 H 4.586959 11.773166 11.262465 6.851257 8.501606 39 H 2.673584 14.054977 13.153416 9.021937 9.904689 40 H 2.673909 13.227816 11.204156 8.587543 8.001023 41 H 4.600792 10.747713 8.889147 6.239835 6.156419 42 H 11.051669 5.193964 2.567906 4.797550 6.237050 43 H 11.325498 4.806539 3.519905 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612542 2.250496 0.000000 39 H 8.327217 4.698249 2.460649 0.000000 40 H 6.549917 6.332831 4.958746 4.300927 0.000000 41 H 4.134340 4.786139 4.295675 4.958126 2.483392 42 H 2.487267 7.485552 8.830583 10.684807 8.928122 43 H 3.236237 6.968634 8.521798 10.577370 9.503013 41 42 43 41 H 0.000000 42 H 6.577491 0.000000 43 H 7.124370 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329880096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3335 3255. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000105 -0.000000230 -0.000000920 2 9 -0.000000262 0.000001107 0.000000418 3 9 -0.000000397 0.000001376 0.000000806 4 8 -0.000000063 0.000000812 -0.000000859 5 1 -0.000000071 0.000001381 -0.000001001 6 7 -0.000000354 0.000002755 -0.000000527 7 7 -0.000000166 0.000002032 -0.000000773 8 7 -0.000000320 0.000001688 -0.000000526 9 7 0.000000127 -0.000000709 0.000000034 10 7 0.000000481 -0.000003775 0.000000975 11 6 -0.000000227 0.000002733 -0.000000579 12 6 -0.000000459 0.000002104 -0.000000099 13 6 -0.000000155 0.000001133 -0.000000332 14 6 -0.000000046 0.000001096 -0.000000403 15 6 -0.000000160 0.000000722 0.000000034 16 6 -0.000000181 0.000000984 0.000000059 17 6 -0.000000188 0.000001102 0.000000408 18 6 -0.000000364 0.000000960 0.000001064 19 6 -0.000000270 0.000001155 0.000001171 20 6 -0.000000200 0.000001155 0.000000683 21 6 -0.000000056 0.000000284 0.000000090 22 6 0.000000071 -0.000000149 -0.000000309 23 6 0.000000290 -0.000000894 -0.000000754 24 6 0.000000176 -0.000001078 -0.000000291 25 6 0.000000276 -0.000001651 -0.000000047 26 6 0.000000425 -0.000002142 -0.000000373 27 6 0.000000435 -0.000002700 -0.000000030 28 6 0.000000406 -0.000002785 0.000000427 29 6 0.000000281 -0.000002282 0.000000799 30 6 0.000000209 -0.000001850 0.000000499 31 6 0.000000454 -0.000003373 0.000000742 32 1 -0.000000329 0.000002935 -0.000000955 33 1 -0.000000393 0.000002134 0.000000249 34 1 -0.000000076 0.000000838 -0.000000381 35 1 -0.000000319 0.000000868 0.000001434 36 1 -0.000000059 0.000000184 0.000000193 37 1 0.000000334 -0.000001136 -0.000001113 38 1 0.000000427 -0.000002040 -0.000000745 39 1 0.000000538 -0.000003029 -0.000000314 40 1 0.000000223 -0.000002416 0.000001200 41 1 0.000000119 -0.000001423 0.000000763 42 1 -0.000000175 0.000001072 0.000000020 43 1 -0.000000089 0.000001053 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003775 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 0.000000204 RMS 0.000000039 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 48 DE= -8.64D-12 DEPred=-3.51D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00087 0.00204 0.00633 0.00727 Eigenvalues --- 0.01233 0.01487 0.01597 0.01666 0.01745 Eigenvalues --- 0.01805 0.01877 0.01929 0.01940 0.02091 Eigenvalues --- 0.02105 0.02141 0.02145 0.02166 0.02185 Eigenvalues --- 0.02195 0.02208 0.02224 0.02268 0.02415 Eigenvalues --- 0.02486 0.02549 0.02568 0.02596 0.02768 Eigenvalues --- 0.02948 0.03438 0.04606 0.04935 0.05700 Eigenvalues --- 0.05881 0.06207 0.06551 0.06678 0.06997 Eigenvalues --- 0.08065 0.08315 0.08910 0.09318 0.11869 Eigenvalues --- 0.12981 0.13807 0.15648 0.15828 0.15932 Eigenvalues --- 0.15974 0.16000 0.16006 0.16011 0.16115 Eigenvalues --- 0.16306 0.16608 0.17991 0.19618 0.20888 Eigenvalues --- 0.21954 0.22321 0.22597 0.22849 0.23747 Eigenvalues --- 0.23816 0.24155 0.24350 0.24644 0.24976 Eigenvalues --- 0.25178 0.25605 0.26153 0.27051 0.27821 Eigenvalues --- 0.28788 0.29733 0.30884 0.31392 0.31944 Eigenvalues --- 0.32460 0.33345 0.34258 0.34744 0.34854 Eigenvalues --- 0.34998 0.35099 0.35246 0.35292 0.35397 Eigenvalues --- 0.35420 0.35452 0.35550 0.35718 0.35939 Eigenvalues --- 0.36058 0.36111 0.36839 0.39870 0.42026 Eigenvalues --- 0.42499 0.43425 0.45326 0.45763 0.46210 Eigenvalues --- 0.46497 0.47675 0.47964 0.49002 0.49334 Eigenvalues --- 0.50516 0.50934 0.51893 0.52518 0.53281 Eigenvalues --- 0.54550 0.55386 0.56784 0.58714 0.60288 Eigenvalues --- 0.64401 0.66419 1.29550 Eigenvalue 1 is 2.83D-05 Eigenvector: D87 D88 D85 D86 D25 1 0.32615 0.32121 0.30315 0.29821 0.25639 D24 D23 D22 D21 D20 1 0.25465 0.23120 0.21815 0.21642 0.19297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.31096365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89995 0.10005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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-0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.109292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612494 5.315359 7.281427 2 9 0 -1.115670 7.945802 3.831375 3 9 0 3.888860 9.618385 3.864485 4 8 0 3.105094 5.629125 4.901134 5 1 0 3.257144 5.388173 3.965628 6 7 0 5.277056 7.434520 0.956562 7 7 0 4.369506 6.034440 2.467807 8 7 0 4.958078 7.079225 3.088882 9 7 0 2.047211 7.544763 8.477737 10 7 0 -0.367756 9.397644 15.460556 11 6 0 4.583839 6.293994 1.190470 12 6 0 5.490526 7.902972 2.173892 13 6 0 4.934249 7.174467 4.540273 14 6 0 3.530663 6.931661 5.060429 15 6 0 2.415904 8.011405 4.920375 16 6 0 1.057802 7.521386 4.582106 17 6 0 0.114239 8.377782 4.147389 18 6 0 0.348408 9.808781 4.259109 19 6 0 1.637503 10.186839 4.203015 20 6 0 2.661778 9.350704 4.358444 21 6 0 3.062558 7.583970 6.292787 22 6 0 2.279403 6.924841 7.358517 23 6 0 0.980513 5.534062 8.859935 24 6 0 1.311182 6.769196 9.346578 25 6 0 0.950137 7.317847 10.667414 26 6 0 0.332454 6.522212 11.641493 27 6 0 -0.010140 7.052480 12.875014 28 6 0 0.268339 8.396469 13.151352 29 6 0 0.890059 9.200415 12.190008 30 6 0 1.226969 8.659689 10.958146 31 6 0 -0.084013 8.951160 14.430552 32 1 0 4.227293 5.638190 0.409535 33 1 0 6.007560 8.813867 2.438669 34 1 0 0.825966 6.470184 4.700505 35 1 0 -0.477034 10.446108 4.570790 36 1 0 3.689895 8.376069 6.689436 37 1 0 0.405194 4.750901 9.331424 38 1 0 0.122548 5.476859 11.442783 39 1 0 -0.487344 6.433520 13.626272 40 1 0 1.103974 10.240039 12.411328 41 1 0 1.708206 9.272566 10.205397 42 1 0 5.317386 8.152116 4.821919 43 1 0 5.576968 6.395814 4.960049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067642 4.278316 0.977931 0.000000 6 N 7.610767 7.028008 3.892605 4.851445 4.161977 7 N 5.593669 5.966555 3.876389 2.772021 1.974456 8 N 5.646379 6.180021 2.862188 2.969949 2.553726 9 N 2.567173 5.635010 5.382720 4.192955 5.145284 10 N 9.353320 11.743300 12.354609 11.737283 12.702328 11 C 6.847363 6.495171 4.322607 4.049416 3.206577 12 C 6.915330 6.811087 2.892417 4.277677 3.810843 13 C 4.690870 6.139952 2.742675 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915574 16 C 3.529953 2.338313 3.595452 2.806035 3.125340 17 C 4.630917 1.341323 3.983327 4.131399 4.341503 18 C 5.560860 2.407732 3.567461 5.047874 5.299873 19 C 5.762687 3.569359 2.346562 4.838796 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957927 7.077761 4.493883 5.399868 24 C 2.543478 6.139339 6.694449 4.927459 5.886308 25 C 3.989182 7.168913 7.759407 6.383227 7.345737 26 C 4.701613 8.069796 9.094842 7.342858 8.292090 27 C 6.077725 9.154651 10.147694 8.678328 9.634429 28 C 6.764319 9.432951 10.042268 9.152675 10.117328 29 C 6.301566 8.686987 8.858997 8.413570 9.368922 30 C 4.985121 7.535812 7.637067 7.028447 7.982464 31 C 8.197997 10.696617 11.307991 10.583766 11.548716 32 H 7.359640 6.751393 5.281399 4.629674 3.694523 33 H 7.416769 7.309826 2.677515 4.962925 4.650996 34 H 2.934861 2.588974 4.471177 2.437633 2.760692 35 H 6.167517 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445132 6.539951 8.106525 5.261958 6.109951 38 H 4.422997 8.097061 9.421674 7.191101 8.108108 39 H 6.776183 9.930851 11.161855 9.469989 10.413548 40 H 7.129302 9.154559 9.010581 9.037036 9.975299 41 H 4.921203 7.096671 6.714314 6.584919 7.511487 42 H 5.274713 6.512138 2.259936 3.356486 3.552071 43 H 4.719453 6.961880 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617658 6.142445 0.000000 10 N 15.687052 14.232509 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454708 4.896502 12.341246 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922479 3.706756 3.268940 3.606732 10.989351 16 C 5.563652 4.201030 4.199688 4.019380 11.130734 17 C 6.142133 5.139994 5.125374 4.814791 11.369265 18 C 6.390266 5.798590 5.483517 5.080210 11.231845 19 C 5.600095 5.264713 4.682389 5.041991 11.461942 20 C 4.699386 4.181919 3.470503 4.539570 11.508136 21 C 5.779415 4.328929 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042709 1.300335 8.874979 23 C 9.194309 7.252237 7.177298 2.307995 7.766164 24 C 9.303934 7.563776 7.249464 1.377726 6.863549 25 C 10.631861 8.976233 8.576402 2.459623 5.388564 26 C 11.808858 10.034551 9.739292 3.741036 4.831527 27 C 13.044152 11.337004 10.975075 4.879660 3.508947 28 C 13.218377 11.684900 11.179539 5.072718 2.596034 29 C 12.188290 10.800515 10.192090 4.226243 3.509628 30 C 10.859831 9.426204 8.851235 2.840472 4.833159 31 C 14.580454 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179654 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895698 4.210877 4.476897 4.112621 11.214888 35 H 7.432487 6.882900 6.562956 5.482140 10.940669 36 H 6.022577 4.875166 4.031635 2.566613 9.718060 37 H 10.053614 8.029475 8.069645 3.351218 7.730196 38 H 11.847456 9.944735 9.784559 4.095370 5.635198 39 H 13.955352 12.176190 11.878811 5.845190 3.487826 40 H 12.509885 11.279378 10.571322 4.860797 3.489042 41 H 10.082462 8.799902 8.125096 2.466786 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126532 43 H 4.146898 2.792817 2.085987 5.114039 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643451 4.124103 2.680859 1.558252 0.000000 16 C 5.044069 5.059066 3.892164 2.586815 1.482898 17 C 5.750032 5.746703 4.983454 3.820583 2.455484 18 C 6.301520 5.866993 5.296093 4.364250 2.818222 19 C 5.736774 4.917232 4.478467 3.862046 2.419303 20 C 4.803525 3.856164 3.151697 2.664491 1.473073 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879822 2.616659 2.672787 23 C 8.507770 8.405660 6.081318 4.784642 4.870083 24 C 8.801035 8.378531 6.032531 4.829448 4.728083 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284956 10.869575 8.487006 7.328478 7.192488 27 C 12.578097 12.062117 9.691737 8.580188 8.371470 28 C 12.888237 12.166322 9.869888 8.845986 8.515239 29 C 11.961653 11.098208 8.886978 7.934162 7.522600 30 C 10.595876 9.793551 7.559028 6.563243 6.187772 31 C 14.288077 13.505550 11.231972 10.244191 9.878066 32 H 1.080307 3.136551 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145192 5.494977 4.171292 2.767290 2.225221 35 H 7.367432 6.915521 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328794 7.024324 5.724130 5.842190 38 H 11.210743 10.982420 8.583647 7.380118 7.363777 39 H 13.430769 13.001970 10.606510 9.474503 9.311886 40 H 12.393079 11.380194 9.274818 8.418426 7.924793 41 H 9.920185 8.982583 6.848577 5.939014 5.479308 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650218 22 C 3.091380 4.136461 4.653191 4.583651 3.877043 23 C 4.717547 5.571827 6.311924 6.615654 6.136516 24 C 4.830133 5.572413 6.004028 6.184093 5.776658 25 C 6.089662 6.658296 6.901681 7.105775 6.845825 26 C 7.166548 7.723493 8.080927 8.394259 8.152847 27 C 8.374527 8.828552 9.053153 9.367097 9.216993 28 C 8.649913 9.005301 9.004056 9.227826 9.162661 29 C 7.792781 8.121719 7.972619 8.082311 8.030876 30 C 6.479061 6.906811 6.853421 6.937760 6.789127 31 C 10.016979 10.301043 10.216690 10.444761 10.447314 32 H 5.567985 6.196300 6.874503 6.464342 5.641584 33 H 5.546615 6.151514 6.027425 4.908703 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727721 37 H 5.536921 6.333493 7.163362 7.574205 7.140090 38 H 7.219673 7.851000 8.391766 8.768879 8.464173 39 H 9.239473 9.694910 9.991728 10.363405 10.213696 40 H 8.287938 8.528790 8.198508 8.225806 8.250250 41 H 5.925458 6.327782 6.123310 6.072025 5.924717 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305182 7.330627 9.053269 9.468560 10.898856 33 H 5.003989 6.455422 8.789822 8.599759 9.773834 34 H 2.962807 3.063368 4.266271 4.680902 6.028097 35 H 4.866808 5.269601 6.682022 6.286935 6.999404 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228326 6.868846 5.067702 4.654369 3.406352 40 H 6.951784 6.156548 5.896936 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083855 4.111745 6.089263 6.130088 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624806 12.751710 11.375614 33 H 11.052170 12.175077 12.160364 11.019385 9.770328 34 H 6.958705 8.237764 8.685525 7.971883 6.641748 35 H 8.126935 8.983031 8.853398 7.840483 6.847864 36 H 6.263550 7.328269 7.311896 6.226951 4.936429 37 H 2.911915 4.245798 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603064 9.718234 9.743307 8.659612 7.392051 43 H 8.494857 9.710492 9.964016 9.061192 7.747566 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082515 5.538381 6.120267 0.000000 35 H 9.980192 7.909666 7.018555 4.186002 0.000000 36 H 8.631221 6.871822 4.861302 3.973705 5.112438 37 H 6.624394 9.746580 9.767510 4.957660 7.475115 38 H 4.586959 11.773170 11.262462 6.851264 8.501602 39 H 2.673584 14.054981 13.153414 9.021943 9.904682 40 H 2.673909 13.227818 11.204153 8.587543 8.001006 41 H 4.600791 10.747716 8.889146 6.239834 6.156401 42 H 11.051669 5.193964 2.567905 4.797551 6.237048 43 H 11.325498 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612541 2.250498 0.000000 39 H 8.327216 4.698250 2.460649 0.000000 40 H 6.549918 6.332830 4.958746 4.300927 0.000000 41 H 4.134341 4.786138 4.295675 4.958126 2.483391 42 H 2.487267 7.485554 8.830582 10.684807 8.928123 43 H 3.236237 6.968637 8.521797 10.577368 9.503015 41 42 43 41 H 0.000000 42 H 6.577493 0.000000 43 H 7.124373 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329154436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2466 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2175 366. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000157 -0.000000281 -0.000000984 2 9 -0.000000179 0.000001129 0.000000361 3 9 -0.000000306 0.000001368 0.000000727 4 8 -0.000000022 0.000000925 -0.000000957 5 1 -0.000000079 0.000001271 -0.000001016 6 7 -0.000000420 0.000002694 -0.000000221 7 7 -0.000000304 0.000001979 -0.000000852 8 7 -0.000000239 0.000001826 -0.000000312 9 7 0.000000008 -0.000000679 0.000000063 10 7 0.000000488 -0.000003811 0.000000966 11 6 -0.000000361 0.000002614 -0.000000721 12 6 -0.000000234 0.000002230 -0.000000187 13 6 -0.000000184 0.000001185 -0.000000355 14 6 -0.000000041 0.000000897 -0.000000382 15 6 -0.000000078 0.000000879 0.000000214 16 6 -0.000000224 0.000000935 0.000000060 17 6 -0.000000318 0.000001056 0.000000520 18 6 -0.000000165 0.000001099 0.000001056 19 6 -0.000000433 0.000001043 0.000001106 20 6 -0.000000324 0.000001220 0.000000742 21 6 -0.000000037 0.000000302 -0.000000141 22 6 0.000000052 -0.000000193 -0.000000219 23 6 0.000000300 -0.000000821 -0.000000787 24 6 0.000000246 -0.000001056 -0.000000295 25 6 0.000000284 -0.000001683 -0.000000044 26 6 0.000000423 -0.000002082 -0.000000442 27 6 0.000000394 -0.000002744 -0.000000082 28 6 0.000000392 -0.000002803 0.000000434 29 6 0.000000346 -0.000002271 0.000000719 30 6 0.000000222 -0.000001903 0.000000494 31 6 0.000000420 -0.000003299 0.000000852 32 1 -0.000000357 0.000002901 -0.000000967 33 1 -0.000000367 0.000002138 0.000000283 34 1 -0.000000098 0.000000837 -0.000000382 35 1 -0.000000344 0.000000838 0.000001387 36 1 -0.000000048 0.000000205 0.000000258 37 1 0.000000344 -0.000001132 -0.000001101 38 1 0.000000419 -0.000002041 -0.000000755 39 1 0.000000506 -0.000003012 -0.000000296 40 1 0.000000247 -0.000002415 0.000001238 41 1 0.000000152 -0.000001441 0.000000772 42 1 -0.000000183 0.000001082 0.000000016 43 1 -0.000000057 0.000001016 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 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 0.000000160 RMS 0.000000043 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 49 DE= -2.77D-11 DEPred=-2.11D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00060 0.00153 0.00616 0.00731 Eigenvalues --- 0.01160 0.01499 0.01619 0.01705 0.01736 Eigenvalues --- 0.01804 0.01872 0.01937 0.01946 0.02089 Eigenvalues --- 0.02106 0.02142 0.02146 0.02174 0.02185 Eigenvalues --- 0.02196 0.02208 0.02229 0.02263 0.02418 Eigenvalues --- 0.02486 0.02546 0.02575 0.02597 0.02764 Eigenvalues --- 0.03022 0.03351 0.04289 0.04581 0.05452 Eigenvalues --- 0.05713 0.05897 0.06533 0.06692 0.07102 Eigenvalues --- 0.08025 0.08296 0.09070 0.10172 0.11927 Eigenvalues --- 0.12985 0.13857 0.15678 0.15777 0.15912 Eigenvalues --- 0.15981 0.16001 0.16007 0.16012 0.16117 Eigenvalues --- 0.16391 0.16674 0.17858 0.19572 0.20816 Eigenvalues --- 0.21324 0.22178 0.22345 0.22849 0.23446 Eigenvalues --- 0.23825 0.24155 0.24351 0.24620 0.24736 Eigenvalues --- 0.25047 0.25198 0.25681 0.26282 0.27531 Eigenvalues --- 0.28728 0.29729 0.30527 0.31464 0.31608 Eigenvalues --- 0.32633 0.33348 0.34267 0.34771 0.34887 Eigenvalues --- 0.34988 0.35085 0.35244 0.35292 0.35395 Eigenvalues --- 0.35416 0.35450 0.35541 0.35714 0.35924 Eigenvalues --- 0.36058 0.36084 0.36816 0.39806 0.41989 Eigenvalues --- 0.42497 0.42731 0.45297 0.45759 0.46214 Eigenvalues --- 0.46488 0.47596 0.47907 0.48880 0.49334 Eigenvalues --- 0.50472 0.51176 0.51802 0.52203 0.53402 Eigenvalues --- 0.54387 0.55384 0.56729 0.58675 0.60118 Eigenvalues --- 0.64409 0.65653 1.29463 Eigenvalue 1 is 4.33D-05 Eigenvector: D87 D88 D85 D86 D57 1 0.38996 0.38300 0.37153 0.36456 0.19264 D53 D55 D52 D58 D25 1 0.17303 0.14247 -0.14103 0.13683 0.12821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.53415504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21306 0.78694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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-0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.195452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612493 5.315361 7.281426 2 9 0 -1.115673 7.945797 3.831375 3 9 0 3.888854 9.618386 3.864476 4 8 0 3.105096 5.629127 4.901136 5 1 0 3.257150 5.388172 3.965631 6 7 0 5.277058 7.434517 0.956563 7 7 0 4.369513 6.034437 2.467811 8 7 0 4.958079 7.079226 3.088883 9 7 0 2.047210 7.544765 8.477737 10 7 0 -0.367751 9.397641 15.460559 11 6 0 4.583845 6.293989 1.190473 12 6 0 5.490526 7.902973 2.173892 13 6 0 4.934248 7.174472 4.540274 14 6 0 3.530663 6.931664 5.060428 15 6 0 2.415902 8.011405 4.920373 16 6 0 1.057800 7.521384 4.582105 17 6 0 0.114236 8.377779 4.147389 18 6 0 0.348403 9.808779 4.259109 19 6 0 1.637497 10.186837 4.203013 20 6 0 2.661774 9.350704 4.358440 21 6 0 3.062555 7.583973 6.292786 22 6 0 2.279402 6.924843 7.358516 23 6 0 0.980514 5.534063 8.859934 24 6 0 1.311181 6.769197 9.346577 25 6 0 0.950137 7.317847 10.667413 26 6 0 0.332443 6.522215 11.641488 27 6 0 -0.010149 7.052482 12.875010 28 6 0 0.268341 8.396468 13.151353 29 6 0 0.890072 9.200411 12.190014 30 6 0 1.226981 8.659686 10.958151 31 6 0 -0.084009 8.951157 14.430554 32 1 0 4.227302 5.638182 0.409539 33 1 0 6.007556 8.813870 2.438667 34 1 0 0.825966 6.470182 4.700502 35 1 0 -0.477039 10.446105 4.570793 36 1 0 3.689891 8.376074 6.689435 37 1 0 0.405196 4.750902 9.331423 38 1 0 0.122527 5.476865 11.442774 39 1 0 -0.487363 6.433524 13.626264 40 1 0 1.103997 10.240032 12.411338 41 1 0 1.708226 9.272561 10.205406 42 1 0 5.317382 8.152124 4.821918 43 1 0 5.576970 6.395823 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947552 5.276735 0.000000 4 O 2.827029 4.932164 4.195608 0.000000 5 H 3.701985 5.067647 4.278316 0.977931 0.000000 6 N 7.610765 7.028012 3.892603 4.851444 4.161976 7 N 5.593667 5.966562 3.876390 2.772020 1.974455 8 N 5.646378 6.180024 2.862188 2.969949 2.553725 9 N 2.567174 5.635009 5.382725 4.192955 5.145284 10 N 9.353320 11.743303 12.354617 11.737282 12.702328 11 C 6.847361 6.495178 4.322606 4.049415 3.206575 12 C 6.915329 6.811089 2.892416 4.277676 3.810842 13 C 4.690870 6.139953 2.742675 2.421592 2.516692 14 C 3.350319 4.911972 2.962613 1.379523 1.912003 15 C 3.672695 3.696247 2.422167 2.480042 2.915576 16 C 3.529951 2.338312 3.595451 2.806036 3.125344 17 C 4.630913 1.341323 3.983326 4.131400 4.341508 18 C 5.560856 2.407732 3.567461 5.047876 5.299878 19 C 5.762684 3.569358 2.346562 4.838796 5.070188 20 C 5.092036 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862823 3.273880 2.399984 3.205473 22 C 1.743887 5.000960 4.696149 2.898166 3.850846 23 C 1.714327 5.957925 7.077763 4.493882 5.399867 24 C 2.543478 6.139338 6.694453 4.927458 5.886307 25 C 3.989182 7.168913 7.759413 6.383226 7.345736 26 C 4.701613 8.069789 9.094847 7.342857 8.292089 27 C 6.077725 9.154646 10.147700 8.678327 9.634429 28 C 6.764319 9.432953 10.042275 9.152674 10.117328 29 C 6.301566 8.686997 8.859005 8.413569 9.368922 30 C 4.985122 7.535821 7.637074 7.028445 7.982464 31 C 8.197998 10.696620 11.307999 10.583766 11.548715 32 H 7.359637 6.751402 5.281398 4.629672 3.694521 33 H 7.416768 7.309827 2.677513 4.962924 4.650995 34 H 2.934860 2.588974 4.471175 2.437634 2.760695 35 H 6.167512 2.684423 4.499447 6.011996 6.316097 36 H 3.746197 5.607770 3.092461 3.329522 4.066193 37 H 2.445132 6.539949 8.106527 5.261956 6.109949 38 H 4.422997 8.097047 9.421677 7.191101 8.108107 39 H 6.776183 9.930841 11.161860 9.469989 10.413548 40 H 7.129303 9.154574 9.010590 9.037035 9.975299 41 H 4.921204 7.096688 6.714322 6.584917 7.511487 42 H 5.274713 6.512138 2.259936 3.356486 3.552071 43 H 4.719453 6.961882 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617658 6.142445 0.000000 10 N 15.687054 14.232509 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609450 2.431812 1.454708 4.896501 12.341245 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922480 3.706759 3.268941 3.606733 10.989354 16 C 5.563654 4.201034 4.199690 4.019381 11.130737 17 C 6.142138 5.140002 5.125377 4.814790 11.369267 18 C 6.390272 5.798597 5.483521 5.080209 11.231847 19 C 5.600099 5.264719 4.682392 5.041991 11.461946 20 C 4.699388 4.181923 3.470505 4.539572 11.508140 21 C 5.779415 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042709 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766164 24 C 9.303934 7.563775 7.249464 1.377726 6.863549 25 C 10.631861 8.976233 8.576401 2.459623 5.388564 26 C 11.808858 10.034551 9.739292 3.741036 4.831527 27 C 13.044152 11.337004 10.975076 4.879660 3.508948 28 C 13.218378 11.684900 11.179538 5.072718 2.596034 29 C 12.188292 10.800515 10.192089 4.226243 3.509628 30 C 10.859832 9.426204 8.851233 2.840472 4.833159 31 C 14.580456 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332485 14.510514 34 H 5.895697 4.210879 4.476897 4.112623 11.214893 35 H 7.432494 6.882907 6.562960 5.482136 10.940669 36 H 6.022578 4.875167 4.031636 2.566612 9.718060 37 H 10.053612 8.029473 8.069643 3.351218 7.730197 38 H 11.847456 9.944734 9.784561 4.095371 5.635198 39 H 13.955353 12.176190 11.878812 5.845190 3.487826 40 H 12.509886 11.279378 10.571321 4.860796 3.489042 41 H 10.082464 8.799902 8.125094 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126531 43 H 4.146899 2.792817 2.085987 5.114037 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643453 4.124103 2.680858 1.558251 0.000000 16 C 5.044072 5.059067 3.892165 2.586815 1.482898 17 C 5.750039 5.746706 4.983455 3.820584 2.455484 18 C 6.301528 5.866997 5.296093 4.364250 2.818222 19 C 5.736779 4.917235 4.478466 3.862045 2.419303 20 C 4.803528 3.856165 3.151696 2.664490 1.473073 21 C 5.478319 4.791878 2.596580 1.470829 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507768 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032530 4.829448 4.728083 25 C 10.201202 9.648700 7.309961 6.184378 5.971429 26 C 11.284955 10.869576 8.487007 7.328478 7.192487 27 C 12.578097 12.062118 9.691738 8.580188 8.371470 28 C 12.888237 12.166323 9.869887 8.845985 8.515241 29 C 11.961653 11.098208 8.886974 7.934161 7.522604 30 C 10.595877 9.793551 7.559024 6.563242 6.187776 31 C 14.288078 13.505551 11.231971 10.244191 9.878068 32 H 1.080307 3.136551 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068333 4.438783 34 H 5.145192 5.494976 4.171292 2.767290 2.225221 35 H 7.367441 6.915525 6.323492 5.352823 3.797246 36 H 5.947505 4.884285 2.758834 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210742 10.982422 8.583650 7.380120 7.363775 39 H 13.430768 13.001972 10.606512 9.474503 9.311885 40 H 12.393080 11.380193 9.274813 8.418425 7.924799 41 H 9.920186 8.982582 6.848571 5.939012 5.479315 42 H 4.144651 2.665351 1.087160 2.176873 2.906558 43 H 3.899539 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056134 3.629441 2.650219 22 C 3.091380 4.136460 4.653189 4.583650 3.877043 23 C 4.717546 5.571825 6.311921 6.615652 6.136516 24 C 4.830133 5.572411 6.004026 6.184092 5.776660 25 C 6.089663 6.658295 6.901680 7.105775 6.845827 26 C 7.166545 7.723486 8.080920 8.394255 8.152847 27 C 8.374525 8.828547 9.053148 9.367094 9.216994 28 C 8.649916 9.005302 9.004057 9.227828 9.162665 29 C 7.792788 8.121727 7.972626 8.082318 8.030882 30 C 6.479068 6.906819 6.853428 6.937767 6.789133 31 C 10.016982 10.301046 10.216692 10.444763 10.447318 32 H 5.567988 6.196308 6.874513 6.464348 5.641588 33 H 5.546614 6.151514 6.027426 4.908704 3.894608 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478396 4.387175 4.373176 3.697767 2.727722 37 H 5.536920 6.333490 7.163359 7.574203 7.140090 38 H 7.219666 7.850988 8.391754 8.768872 8.464171 39 H 9.239469 9.694902 9.991719 10.363400 10.213695 40 H 8.287948 8.528802 8.198521 8.225817 8.250258 41 H 5.925470 6.327796 6.123324 6.072036 5.924726 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672540 5.867711 6.283112 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330627 9.053267 9.468559 10.898856 33 H 5.003989 6.455422 8.789821 8.599759 9.773834 34 H 2.962808 3.063369 4.266272 4.680904 6.028100 35 H 4.866805 5.269597 6.682017 6.286931 6.999401 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293334 4.840446 2.722219 2.734422 2.162253 39 H 8.228326 6.868846 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471480 3.734006 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344294 43 H 3.083854 4.111744 6.089262 6.130086 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241760 13.624806 12.751712 11.375616 33 H 11.052172 12.175078 12.160365 11.019384 9.770327 34 H 6.958704 8.237764 8.685529 7.971891 6.641756 35 H 8.126925 8.983022 8.853397 7.840490 6.847870 36 H 6.263551 7.328270 7.311895 6.226949 4.936426 37 H 2.911914 4.245797 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603066 9.718235 9.743306 8.659608 7.392047 43 H 8.494857 9.710491 9.964011 9.061184 7.747558 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082520 5.538381 6.120265 0.000000 35 H 9.980192 7.909677 7.018556 4.186002 0.000000 36 H 8.631221 6.871823 4.861303 3.973706 5.112434 37 H 6.624395 9.746577 9.767509 4.957661 7.475111 38 H 4.586959 11.773167 11.262465 6.851258 8.501585 39 H 2.673584 14.054980 13.153416 9.021941 9.904670 40 H 2.673909 13.227821 11.204152 8.587554 8.001019 41 H 4.600792 10.747719 8.889144 6.239846 6.156416 42 H 11.051668 5.193964 2.567905 4.797550 6.237045 43 H 11.325494 4.806537 3.519907 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612544 2.250495 0.000000 39 H 8.327218 4.698249 2.460648 0.000000 40 H 6.549914 6.332832 4.958746 4.300927 0.000000 41 H 4.134337 4.786140 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830587 10.684810 8.928118 43 H 3.236235 6.968635 8.521802 10.577370 9.503004 41 42 43 41 H 0.000000 42 H 6.577487 0.000000 43 H 7.124361 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328374806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2465 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2284 1521. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000238 -0.000000140 -0.000000876 2 9 -0.000000238 0.000001147 0.000000385 3 9 -0.000000288 0.000001449 0.000000758 4 8 -0.000000007 0.000000931 -0.000000889 5 1 -0.000000111 0.000001300 -0.000001070 6 7 -0.000000437 0.000002657 -0.000000152 7 7 -0.000000303 0.000002163 -0.000000882 8 7 -0.000000142 0.000001809 -0.000000363 9 7 0.000000178 -0.000000682 -0.000000084 10 7 0.000000509 -0.000003815 0.000000954 11 6 -0.000000327 0.000002447 -0.000000868 12 6 -0.000000355 0.000002318 -0.000000049 13 6 -0.000000065 0.000001176 -0.000000374 14 6 -0.000000121 0.000000845 -0.000000274 15 6 -0.000000256 0.000000965 0.000000086 16 6 -0.000000027 0.000000891 0.000000078 17 6 -0.000000269 0.000001096 0.000000467 18 6 -0.000000357 0.000000911 0.000001098 19 6 -0.000000279 0.000001298 0.000001136 20 6 -0.000000353 0.000000913 0.000000751 21 6 0.000000008 0.000000298 -0.000000092 22 6 0.000000034 -0.000000147 -0.000000361 23 6 0.000000176 -0.000000956 -0.000000819 24 6 0.000000222 -0.000001127 -0.000000271 25 6 0.000000284 -0.000001712 -0.000000018 26 6 0.000000360 -0.000002143 -0.000000233 27 6 0.000000505 -0.000002663 -0.000000101 28 6 0.000000386 -0.000002740 0.000000555 29 6 0.000000224 -0.000002390 0.000000778 30 6 0.000000224 -0.000001667 0.000000577 31 6 0.000000441 -0.000003371 0.000000602 32 1 -0.000000357 0.000002884 -0.000000993 33 1 -0.000000371 0.000002124 0.000000257 34 1 -0.000000101 0.000000910 -0.000000368 35 1 -0.000000343 0.000000851 0.000001378 36 1 -0.000000079 0.000000167 0.000000228 37 1 0.000000318 -0.000001140 -0.000001077 38 1 0.000000453 -0.000002072 -0.000000763 39 1 0.000000558 -0.000003032 -0.000000311 40 1 0.000000211 -0.000002410 0.000001192 41 1 0.000000112 -0.000001433 0.000000736 42 1 -0.000000176 0.000001055 0.000000020 43 1 -0.000000075 0.000001033 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 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 0.000000144 RMS 0.000000042 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 50 DE= 5.00D-11 DEPred=-5.20D-12 R=-9.63D+00 Trust test=-9.63D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00074 0.00221 0.00625 0.00689 Eigenvalues --- 0.00871 0.01471 0.01570 0.01682 0.01715 Eigenvalues --- 0.01806 0.01873 0.01930 0.01955 0.02087 Eigenvalues --- 0.02097 0.02127 0.02145 0.02163 0.02189 Eigenvalues --- 0.02194 0.02208 0.02232 0.02253 0.02296 Eigenvalues --- 0.02411 0.02510 0.02554 0.02595 0.02751 Eigenvalues --- 0.02928 0.03440 0.03972 0.04915 0.05377 Eigenvalues --- 0.05675 0.05898 0.06634 0.06654 0.07099 Eigenvalues --- 0.08011 0.08327 0.08502 0.09138 0.11819 Eigenvalues --- 0.13007 0.13501 0.15563 0.15696 0.15864 Eigenvalues --- 0.15972 0.15998 0.16005 0.16009 0.16111 Eigenvalues --- 0.16305 0.16656 0.18029 0.19555 0.20872 Eigenvalues --- 0.21863 0.22088 0.22515 0.22810 0.23678 Eigenvalues --- 0.23754 0.24114 0.24320 0.24631 0.24962 Eigenvalues --- 0.25130 0.25247 0.26037 0.27174 0.27733 Eigenvalues --- 0.28562 0.29593 0.30720 0.31406 0.31593 Eigenvalues --- 0.32537 0.33342 0.34150 0.34707 0.34894 Eigenvalues --- 0.34997 0.35087 0.35246 0.35288 0.35392 Eigenvalues --- 0.35420 0.35449 0.35537 0.35721 0.35940 Eigenvalues --- 0.36065 0.36128 0.36717 0.39771 0.41693 Eigenvalues --- 0.42214 0.42514 0.45040 0.45752 0.46038 Eigenvalues --- 0.46457 0.47138 0.47893 0.48662 0.49108 Eigenvalues --- 0.50316 0.50985 0.51805 0.52502 0.53171 Eigenvalues --- 0.54529 0.55458 0.56713 0.58660 0.60312 Eigenvalues --- 0.64382 0.66247 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.72791370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24463 0.75537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53474 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60692 0.00000 -0.00000 -0.00001 -0.00001 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74899 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05443 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00002 0.00002 2.94469 R22 2.77946 -0.00000 -0.00000 -0.00001 -0.00001 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00001 -0.00001 2.80226 R24 2.78370 -0.00000 -0.00000 -0.00001 -0.00001 2.78370 R25 2.97857 -0.00000 0.00000 0.00001 0.00001 2.97858 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00001 -0.00001 2.74827 R29 2.54085 0.00000 0.00000 0.00001 0.00001 2.54086 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00001 0.00001 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64676 R39 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04956 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79463 A4 1.79465 0.00000 0.00000 -0.00000 0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15918 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A13 2.21663 0.00000 -0.00000 -0.00000 -0.00000 2.21662 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00001 -0.00001 1.92506 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.11667 A59 2.08727 0.00000 -0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 -0.00000 -0.00000 0.00000 0.00000 2.10660 A62 2.10045 0.00000 -0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 0.00000 0.00000 2.10277 A66 2.09308 0.00000 -0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09950 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 -0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 -0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00001 -0.00001 0.00926 D2 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D3 -0.01047 0.00000 -0.00000 0.00002 0.00001 -0.01046 D4 3.12688 -0.00000 -0.00000 0.00001 0.00001 3.12688 D5 -0.89312 -0.00000 -0.00000 -0.00001 -0.00001 -0.89314 D6 1.65300 -0.00000 -0.00000 -0.00003 -0.00003 1.65298 D7 2.87283 -0.00000 -0.00000 -0.00003 -0.00003 2.87281 D8 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00703 D9 3.13433 -0.00000 -0.00000 0.00001 0.00001 3.13433 D10 0.00593 0.00000 0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 -0.00000 -0.00000 0.00002 0.00002 -3.12953 D12 -0.00107 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D13 3.13399 0.00000 0.00000 -0.00002 -0.00002 3.13397 D14 0.00511 -0.00000 -0.00000 0.00001 0.00001 0.00512 D15 -3.13625 -0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00327 -0.00000 -0.00000 0.00001 0.00001 -0.00326 D17 3.13253 -0.00000 -0.00000 -0.00001 -0.00001 3.13252 D18 -3.13745 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.224965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612602 5.315300 7.281474 2 9 0 -1.115629 7.945761 3.831379 3 9 0 3.888902 9.618389 3.864595 4 8 0 3.105121 5.629110 4.901131 5 1 0 3.257141 5.388177 3.965613 6 7 0 5.276942 7.434600 0.956546 7 7 0 4.369421 6.034494 2.467783 8 7 0 4.958047 7.079245 3.088866 9 7 0 2.047239 7.544740 8.477747 10 7 0 -0.367855 9.397713 15.460497 11 6 0 4.583699 6.294088 1.190444 12 6 0 5.490484 7.903005 2.173882 13 6 0 4.934269 7.174445 4.540258 14 6 0 3.530696 6.931639 5.060442 15 6 0 2.415927 8.011391 4.920413 16 6 0 1.057832 7.521362 4.582149 17 6 0 0.114275 8.377751 4.147401 18 6 0 0.348438 9.808747 4.259090 19 6 0 1.637530 10.186836 4.203020 20 6 0 2.661797 9.350691 4.358492 21 6 0 3.062608 7.583935 6.292810 22 6 0 2.279467 6.924800 7.358545 23 6 0 0.980609 5.534012 8.859976 24 6 0 1.311225 6.769169 9.346595 25 6 0 0.950148 7.317839 10.667414 26 6 0 0.332396 6.522234 11.641473 27 6 0 -0.010225 7.052521 12.874979 28 6 0 0.268292 8.396500 13.151323 29 6 0 0.890077 9.200416 12.189997 30 6 0 1.227015 8.659672 10.958149 31 6 0 -0.084088 8.951211 14.430508 32 1 0 4.227102 5.638322 0.409500 33 1 0 6.007547 8.813882 2.438663 34 1 0 0.825991 6.470165 4.700574 35 1 0 -0.477023 10.446077 4.570717 36 1 0 3.689947 8.376037 6.689453 37 1 0 0.405316 4.750839 9.331476 38 1 0 0.122453 5.476889 11.442759 39 1 0 -0.487483 6.433584 13.626222 40 1 0 1.104022 10.240034 12.411320 41 1 0 1.708303 9.272527 10.205414 42 1 0 5.317426 8.152081 4.821921 43 1 0 5.576994 6.395770 4.959989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125009 0.000000 3 F 5.947535 5.276752 0.000000 4 O 2.827034 4.932136 4.195601 0.000000 5 H 3.701993 5.067580 4.278320 0.977933 0.000000 6 N 7.610751 7.027867 3.892601 4.851428 4.161962 7 N 5.593649 5.966415 3.876376 2.771999 1.974434 8 N 5.646367 6.179945 2.862182 2.969938 2.553718 9 N 2.567174 5.635005 5.382649 4.192963 5.145288 10 N 9.353327 11.743241 12.354498 11.737297 12.702336 11 C 6.847342 6.494991 4.322593 4.049394 3.206555 12 C 6.915322 6.811010 2.892425 4.277668 3.810837 13 C 4.690859 6.139927 2.742659 2.421585 2.516690 14 C 3.350316 4.911962 2.962598 1.379520 1.912003 15 C 3.672717 3.696239 2.422158 2.480045 2.915567 16 C 3.529991 2.338311 3.595464 2.806023 3.125309 17 C 4.630982 1.341324 3.983336 4.131380 4.341451 18 C 5.560932 2.407726 3.567456 5.047859 5.299822 19 C 5.762756 3.569372 2.346559 4.838807 5.070170 20 C 5.092054 4.064557 1.349586 3.786973 4.026202 21 C 2.868218 4.862841 3.273835 2.399983 3.205471 22 C 1.743886 5.000993 4.696103 2.898171 3.850849 23 C 1.714327 5.957980 7.077721 4.493890 5.399875 24 C 2.543480 6.139348 6.694385 4.927469 5.886315 25 C 3.989185 7.168897 7.759326 6.383238 7.345744 26 C 4.701618 8.069744 9.094764 7.342880 8.292107 27 C 6.077730 9.154589 10.147605 8.678348 9.634445 28 C 6.764325 9.432908 10.042168 9.152689 10.117336 29 C 6.301568 8.686973 8.858891 8.413573 9.368919 30 C 4.985122 7.535815 7.636969 7.028447 7.982459 31 C 8.198005 10.696566 11.307886 10.583781 11.548725 32 H 7.359618 6.751170 5.281382 4.629652 3.694500 33 H 7.416767 7.309783 2.677532 4.962923 4.650996 34 H 2.934879 2.588970 4.471197 2.437629 2.760681 35 H 6.167625 2.684403 4.499441 6.011997 6.316049 36 H 3.746192 5.607787 3.092385 3.329523 4.066194 37 H 2.445131 6.540020 8.106491 5.261963 6.109958 38 H 4.423002 8.096992 9.421609 7.191132 8.108135 39 H 6.776190 9.930770 11.161769 9.470015 10.413571 40 H 7.129304 9.154558 9.010466 9.037033 9.975290 41 H 4.921202 7.096705 6.714210 6.584908 7.511471 42 H 5.274699 6.512138 2.259914 3.356479 3.552071 43 H 4.719439 6.961855 3.799318 2.588704 2.717673 6 7 8 9 10 6 N 0.000000 7 N 2.251161 0.000000 8 N 2.185122 1.350455 0.000000 9 N 8.186060 6.617631 6.142437 0.000000 10 N 15.687006 14.232486 13.667399 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816812 15.420273 12 C 1.321707 2.198748 1.341367 7.191871 14.597549 13 C 3.609446 2.431809 1.454705 4.896518 12.341275 14 C 4.488241 2.868835 2.438490 3.775515 11.377230 15 C 4.922432 3.706704 3.268920 3.606705 10.989300 16 C 5.563579 4.200945 4.199648 4.019348 11.130667 17 C 6.142004 5.139867 5.125304 4.814785 11.369209 18 C 6.390111 5.798453 5.483439 5.080228 11.231809 19 C 5.599975 5.264620 4.682339 5.042006 11.461897 20 C 4.699321 4.181856 3.470473 4.539538 11.508064 21 C 5.779385 4.328898 3.756682 2.409660 9.955117 22 C 7.087336 5.392597 5.042698 1.300335 8.874979 23 C 9.194287 7.252217 7.177288 2.307992 7.766172 24 C 9.303904 7.563754 7.249458 1.377724 6.863552 25 C 10.631827 8.976210 8.576396 2.459621 5.388567 26 C 11.808836 10.034543 9.739302 3.741038 4.831530 27 C 13.044124 11.336993 10.975084 4.879660 3.508950 28 C 13.218336 11.684877 11.179535 5.072717 2.596035 29 C 12.188236 10.800478 10.192072 4.226237 3.509629 30 C 10.859778 9.426166 8.851213 2.840464 4.833162 31 C 14.580411 13.093807 12.552300 6.477351 1.157915 32 H 2.151288 2.100889 3.128824 8.572213 16.179591 33 H 2.152411 3.226345 2.129127 7.332483 14.510506 34 H 5.895664 4.210827 4.476882 4.112565 11.214800 35 H 7.432317 6.882762 6.562883 5.482202 10.940671 36 H 6.022548 4.875142 4.031622 2.566620 9.718066 37 H 10.053594 8.029457 8.069635 3.351216 7.730210 38 H 11.847449 9.944740 9.784582 4.095376 5.635200 39 H 13.955333 12.176188 11.878828 5.845193 3.487827 40 H 12.509819 11.279332 10.571294 4.860788 3.489042 41 H 10.082397 8.799849 8.125060 2.466771 5.651725 42 H 3.931608 3.305277 2.069689 4.942474 12.126555 43 H 4.146897 2.792821 2.085985 5.114090 12.434370 11 12 13 14 15 11 C 0.000000 12 C 2.092372 0.000000 13 C 3.481262 2.537698 0.000000 14 C 4.061056 3.621678 1.516432 0.000000 15 C 4.643386 4.124086 2.680867 1.558263 0.000000 16 C 5.043967 5.059032 3.892156 2.586812 1.482893 17 C 5.749870 5.746632 4.983435 3.820578 2.455477 18 C 6.301337 5.866905 5.296079 4.364250 2.818216 19 C 5.736638 4.917168 4.478473 3.862067 2.419321 20 C 4.803442 3.856136 3.151701 2.664495 1.473069 21 C 5.478281 4.791864 2.596582 1.470825 1.576195 22 C 6.614586 6.176427 3.879824 2.616657 2.672787 23 C 8.507743 8.405650 6.081316 4.784638 4.870082 24 C 8.801000 8.378521 6.032543 4.829447 4.728063 25 C 10.201163 9.648687 7.309981 6.184376 5.971394 26 C 11.284930 10.869576 8.487041 7.328485 7.192450 27 C 12.578065 12.062115 9.691773 8.580194 8.371426 28 C 12.888192 12.166308 9.869914 8.845985 8.515194 29 C 11.961595 11.098179 8.886988 7.934152 7.522556 30 C 10.595819 9.793522 7.559032 6.563231 6.187734 31 C 14.288031 13.505535 11.232001 10.244192 9.878018 32 H 1.080307 3.136553 4.463510 4.877388 5.409265 33 H 3.151945 1.080352 2.873392 4.068336 4.438785 34 H 5.145133 5.494971 4.171291 2.767290 2.225220 35 H 7.367236 6.915430 6.323495 5.352842 3.797254 36 H 5.947471 4.884269 2.758841 2.182962 2.210339 37 H 9.279919 9.328785 7.024319 5.724126 5.842194 38 H 11.210731 10.982435 8.583693 7.380134 7.363744 39 H 13.430746 13.001976 10.606555 9.474513 9.311841 40 H 12.393010 11.380154 9.274818 8.418410 7.924749 41 H 9.920116 8.982539 6.848563 5.938991 5.479274 42 H 4.144650 2.665352 1.087160 2.176873 2.906577 43 H 3.899544 3.168854 1.093436 2.117683 3.550231 16 17 18 19 20 16 C 0.000000 17 C 1.346368 0.000000 18 C 2.416554 1.454323 0.000000 19 C 2.754004 2.365626 1.344564 0.000000 20 C 2.443189 2.735149 2.360365 1.331328 0.000000 21 C 2.636173 3.731701 4.056171 3.629486 2.650220 22 C 3.091384 4.136492 4.653240 4.583700 3.877041 23 C 4.717555 5.571871 6.311984 6.615705 6.136513 24 C 4.830109 5.572418 6.004057 6.184116 5.776632 25 C 6.089620 6.658278 6.901687 7.105774 6.845782 26 C 7.166490 7.723447 8.080903 8.394240 8.152797 27 C 8.374461 8.828497 9.053119 9.367065 9.216933 28 C 8.649855 9.005258 9.004036 9.227797 9.162599 29 C 7.792735 8.121698 7.972622 8.082295 8.030818 30 C 6.479024 6.906805 6.853441 6.937761 6.789079 31 C 10.016917 10.300994 10.216662 10.444723 10.447247 32 H 5.567864 6.196105 6.874287 6.464183 5.641489 33 H 5.546605 6.151476 6.027373 4.908667 3.894605 34 H 1.082955 2.109840 3.401337 3.836639 3.432876 35 H 3.303009 2.192442 1.088434 2.161883 3.331231 36 H 3.478394 4.387192 4.373213 3.697804 2.727714 37 H 5.536938 6.333548 7.163432 7.574264 7.140092 38 H 7.219611 7.850943 8.391731 8.768859 8.464128 39 H 9.239401 9.694841 9.991679 10.363364 10.213633 40 H 8.287897 8.528778 8.198522 8.225791 8.250190 41 H 5.925437 6.327801 6.123359 6.072043 5.924674 42 H 4.312707 5.251541 5.268032 4.250282 2.950220 43 H 4.672531 5.867694 6.283109 5.519471 4.194249 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889376 2.423967 0.000000 24 C 3.613418 2.216768 1.368108 0.000000 25 C 4.865229 3.587504 2.539646 1.475119 0.000000 26 C 6.098316 4.721930 3.022166 2.507099 1.401212 27 C 7.283519 5.974115 4.405437 3.778361 2.421994 28 C 7.450346 6.306109 5.207389 4.267536 2.792533 29 C 6.489199 5.518312 4.953762 3.764739 2.421975 30 C 5.127573 4.132142 3.772639 2.485598 1.400607 31 C 8.831380 7.726927 6.621303 5.705644 4.230653 32 H 6.305140 7.330588 9.053239 9.468517 10.898807 33 H 5.003987 6.455420 8.789819 8.599757 9.773831 34 H 2.962795 3.063347 4.266252 4.680851 6.028029 35 H 4.866873 5.269688 6.682126 6.287010 6.999457 36 H 1.085498 2.131484 4.486511 3.911617 4.944740 37 H 4.931645 3.482959 1.080109 2.212365 2.944667 38 H 6.293340 4.840451 2.722217 2.734423 2.162252 39 H 8.228328 6.868849 5.067705 4.654371 3.406352 40 H 6.951769 6.156541 5.896942 4.634908 3.406481 41 H 4.471461 3.733995 4.039336 2.676199 2.146869 42 H 2.751456 4.143655 6.478283 6.199578 7.344308 43 H 3.083874 4.111766 6.089275 6.130132 7.404904 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790080 2.427591 1.398944 0.000000 30 C 2.415764 2.790687 2.407990 1.386859 0.000000 31 C 3.721841 2.455636 1.438120 2.455808 3.723071 32 H 11.920874 13.241717 13.624748 12.751641 11.375547 33 H 11.052181 12.175084 12.160359 11.019366 9.770308 34 H 6.958622 8.237675 8.685444 7.971814 6.641687 35 H 8.126948 8.983033 8.853420 7.840539 6.847940 36 H 6.263564 7.328281 7.311901 6.226945 4.936421 37 H 2.911915 4.245802 5.282126 5.310826 4.312799 38 H 1.084578 2.133419 3.385940 3.874567 3.403676 39 H 2.149253 1.084078 2.156332 3.408193 3.874737 40 H 3.874288 3.408338 2.155149 1.084234 2.150436 41 H 3.394038 3.874059 3.394028 2.147850 1.083438 42 H 8.603093 9.718263 9.743327 8.659617 7.392051 43 H 8.494941 9.710582 9.964094 9.061249 7.747612 31 32 33 34 35 31 C 0.000000 32 H 15.038293 0.000000 33 H 13.451068 4.167933 0.000000 34 H 10.082432 5.538306 6.120277 0.000000 35 H 9.980205 7.909426 7.018502 4.185999 0.000000 36 H 8.631228 6.871785 4.861296 3.973692 5.112508 37 H 6.624407 9.746554 9.767507 4.957650 7.475231 38 H 4.586961 11.773147 11.262487 6.851176 8.501598 39 H 2.673584 14.054945 13.153430 9.021848 9.904665 40 H 2.673909 13.227738 11.204123 8.587480 8.001075 41 H 4.600796 10.747638 8.889111 6.239789 6.156515 42 H 11.051692 5.193963 2.567911 4.797558 6.237079 43 H 11.325583 4.806546 3.519905 4.758662 7.294356 36 37 38 39 40 36 H 0.000000 37 H 5.559779 0.000000 38 H 6.612563 2.250484 0.000000 39 H 8.327233 4.698252 2.460650 0.000000 40 H 6.549905 6.332843 4.958744 4.300923 0.000000 41 H 4.134319 4.786147 4.295673 4.958124 2.483394 42 H 2.487272 7.485543 8.830623 10.684845 8.928118 43 H 3.236271 6.968640 8.521893 10.577471 9.503061 41 42 43 41 H 0.000000 42 H 6.577475 0.000000 43 H 7.124393 1.780749 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270236 0.0637337 0.0618233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7367751768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000125 -0.000063 0.000043 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2022 751. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 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 0.000000954 -0.000000384 0.000000000 2 9 -0.000000128 0.000001434 0.000000678 3 9 -0.000000326 0.000001272 0.000001103 4 8 -0.000000878 -0.000000777 -0.000000945 5 1 -0.000000069 0.000002041 0.000000308 6 7 -0.000000028 0.000003026 -0.000001382 7 7 -0.000000973 0.000003039 -0.000001400 8 7 0.000000981 0.000001523 -0.000001366 9 7 0.000001305 -0.000000336 -0.000000056 10 7 0.000000311 -0.000003515 0.000002007 11 6 0.000001198 0.000002234 -0.000000876 12 6 -0.000002327 0.000002552 -0.000000450 13 6 0.000001068 0.000001002 0.000000005 14 6 -0.000001096 0.000002144 -0.000000040 15 6 0.000001182 -0.000000672 0.000001049 16 6 -0.000000251 0.000001735 0.000000220 17 6 -0.000000471 -0.000001186 -0.000000280 18 6 -0.000001038 0.000004439 0.000000996 19 6 0.000000044 -0.000002282 0.000001980 20 6 0.000000068 0.000002803 -0.000000269 21 6 0.000000040 0.000001068 -0.000000929 22 6 -0.000001108 0.000001002 -0.000001444 23 6 -0.000001262 -0.000001433 -0.000000837 24 6 0.000000224 -0.000002070 0.000000138 25 6 0.000000179 -0.000002101 -0.000000326 26 6 -0.000000114 -0.000003113 0.000000423 27 6 0.000000162 -0.000003958 0.000000053 28 6 0.000000383 -0.000002355 0.000001044 29 6 0.000000697 -0.000001550 0.000000170 30 6 0.000000472 -0.000000196 0.000001182 31 6 0.000000866 -0.000003924 -0.000001524 32 1 -0.000000428 0.000002987 -0.000000490 33 1 -0.000000214 0.000001395 0.000000414 34 1 0.000000187 0.000001018 -0.000000408 35 1 -0.000000384 0.000000576 0.000001537 36 1 -0.000000089 -0.000000391 0.000000084 37 1 0.000000453 -0.000000949 -0.000001115 38 1 0.000000395 -0.000001640 -0.000000543 39 1 0.000000602 -0.000003127 -0.000000597 40 1 0.000000317 -0.000002476 0.000001011 41 1 -0.000000069 -0.000001481 0.000001212 42 1 0.000000017 0.000000998 0.000000091 43 1 -0.000000854 0.000001626 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004439 RMS 0.000001408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002573 RMS 0.000000547 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 2.13D-10 DEPred=-6.22D-12 R=-3.42D+01 Trust test=-3.42D+01 RLast= 3.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00109 0.00313 0.00601 0.00781 Eigenvalues --- 0.01024 0.01502 0.01601 0.01710 0.01718 Eigenvalues --- 0.01804 0.01903 0.01936 0.01979 0.02078 Eigenvalues --- 0.02099 0.02114 0.02144 0.02152 0.02185 Eigenvalues --- 0.02196 0.02208 0.02221 0.02260 0.02406 Eigenvalues --- 0.02479 0.02516 0.02554 0.02608 0.02691 Eigenvalues --- 0.02957 0.03465 0.04457 0.05143 0.05453 Eigenvalues --- 0.05669 0.05899 0.06682 0.06995 0.07178 Eigenvalues --- 0.08041 0.08333 0.09143 0.10361 0.12222 Eigenvalues --- 0.12865 0.13719 0.15660 0.15717 0.15943 Eigenvalues --- 0.15975 0.15999 0.16006 0.16011 0.16120 Eigenvalues --- 0.16412 0.16751 0.18025 0.19618 0.20851 Eigenvalues --- 0.21708 0.22073 0.22759 0.22826 0.23729 Eigenvalues --- 0.23899 0.24209 0.24359 0.24683 0.24992 Eigenvalues --- 0.25116 0.25734 0.26190 0.27310 0.27908 Eigenvalues --- 0.29181 0.29778 0.30788 0.31363 0.32339 Eigenvalues --- 0.32685 0.33385 0.34336 0.34813 0.34868 Eigenvalues --- 0.35034 0.35085 0.35248 0.35298 0.35405 Eigenvalues --- 0.35426 0.35459 0.35545 0.35731 0.35959 Eigenvalues --- 0.36055 0.36229 0.36875 0.39893 0.41606 Eigenvalues --- 0.42118 0.42517 0.45230 0.45773 0.46170 Eigenvalues --- 0.46533 0.47711 0.48056 0.49013 0.49282 Eigenvalues --- 0.50363 0.51155 0.51337 0.52605 0.52822 Eigenvalues --- 0.54437 0.55370 0.56794 0.58688 0.60426 Eigenvalues --- 0.64413 0.67269 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.83017688D-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= 2.76963120D-04 Quartic linear search produced a step of -0.94597. Iteration 1 RMS(Cart)= 0.00013884 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 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00001 1.84802 R6 2.60692 0.00000 0.00001 0.00000 0.00001 2.60692 R7 2.56060 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74899 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05443 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94469 -0.00000 -0.00002 -0.00000 -0.00002 2.94467 R22 2.77946 -0.00000 0.00001 0.00000 0.00001 2.77946 R23 2.80226 0.00000 0.00001 0.00000 0.00001 2.80227 R24 2.78370 -0.00000 0.00001 0.00000 0.00001 2.78370 R25 2.97858 -0.00000 -0.00001 -0.00000 -0.00001 2.97857 R26 2.54427 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74827 0.00000 0.00001 0.00000 0.00002 2.74829 R29 2.54086 -0.00000 -0.00001 -0.00000 -0.00001 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00001 -0.00000 -0.00001 2.51583 R32 2.79242 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64676 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87040 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79463 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15918 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12490 A12 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21662 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92506 0.00000 0.00001 0.00000 0.00001 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 -0.00000 1.91110 A21 1.97915 0.00000 0.00000 -0.00000 0.00000 1.97916 A22 2.00774 -0.00000 0.00001 0.00000 0.00001 2.00775 A23 2.00129 -0.00000 -0.00001 -0.00000 -0.00001 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10711 -0.00000 -0.00001 -0.00000 -0.00001 2.10710 A26 2.03388 0.00000 0.00001 0.00000 0.00001 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 0.00000 2.14703 A28 1.94582 -0.00000 -0.00001 -0.00000 -0.00001 1.94581 A29 2.07687 -0.00000 -0.00000 0.00000 -0.00000 2.07687 A30 2.10625 0.00000 -0.00000 0.00000 0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00001 2.10053 A32 2.08505 -0.00000 -0.00001 -0.00000 -0.00001 2.08504 A33 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 -0.00000 -0.00000 0.00000 -0.00000 2.07445 A36 2.08086 -0.00000 -0.00000 -0.00000 -0.00000 2.08086 A37 2.01291 -0.00000 -0.00002 -0.00000 -0.00003 2.01289 A38 2.06694 0.00000 0.00001 0.00000 0.00001 2.06694 A39 2.18265 0.00000 0.00001 0.00000 0.00001 2.18267 A40 2.16053 0.00000 0.00003 0.00000 0.00004 2.16057 A41 2.06202 0.00000 0.00001 0.00000 0.00001 2.06203 A42 2.13202 0.00000 0.00001 0.00000 0.00001 2.13203 A43 2.07962 -0.00000 -0.00002 -0.00000 -0.00003 2.07960 A44 2.18356 0.00000 -0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13116 -0.00000 0.00000 0.00000 0.00001 2.13117 A47 1.93625 0.00000 0.00001 0.00000 0.00001 1.93626 A48 1.94792 0.00000 -0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 -0.00000 0.00000 -0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 0.00000 0.00001 2.10110 A54 2.24987 0.00000 -0.00000 -0.00000 -0.00000 2.24986 A55 1.99656 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 -0.00000 -0.00000 -0.00001 2.20822 A58 2.11667 -0.00000 -0.00000 -0.00000 -0.00000 2.11666 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07924 0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10660 -0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 -0.00000 -0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09950 0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A70 2.08782 -0.00000 -0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 -0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 D1 0.00926 0.00000 0.00001 0.00000 0.00002 0.00927 D2 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D3 -0.01046 -0.00000 -0.00001 -0.00001 -0.00002 -0.01048 D4 3.12688 -0.00000 -0.00001 -0.00002 -0.00003 3.12686 D5 -0.89314 -0.00000 0.00001 -0.00001 0.00000 -0.89313 D6 1.65298 0.00000 0.00003 -0.00001 0.00002 1.65300 D7 2.87281 -0.00000 0.00003 -0.00001 0.00002 2.87283 D8 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00702 D9 3.13433 -0.00000 -0.00001 -0.00000 -0.00001 3.13433 D10 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D11 -3.12953 -0.00000 -0.00002 -0.00000 -0.00002 -3.12955 D12 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D13 3.13397 0.00000 0.00002 0.00000 0.00002 3.13399 D14 0.00512 -0.00000 -0.00001 -0.00000 -0.00001 0.00511 D15 -3.13625 -0.00000 0.00000 0.00000 0.00000 -3.13624 D16 -0.00326 -0.00000 -0.00001 -0.00000 -0.00001 -0.00327 D17 3.13252 0.00000 0.00001 0.00000 0.00001 3.13253 D18 -3.13743 -0.00000 -0.00002 -0.00000 -0.00002 -3.13745 D19 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D20 -0.83581 -0.00000 -0.00002 0.00001 -0.00001 -0.83582 D21 -2.98795 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-0.00000 -0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56115 -0.00000 -0.00001 0.00000 -0.00001 -2.56116 D41 2.45294 0.00000 0.00002 -0.00000 0.00002 2.45296 D42 -0.06662 0.00000 0.00001 0.00000 0.00002 -0.06660 D43 0.07398 -0.00000 -0.00001 0.00000 -0.00000 0.07398 D44 2.66666 -0.00000 -0.00002 -0.00000 -0.00002 2.66665 D45 -2.39359 -0.00000 0.00001 0.00000 0.00001 -2.39358 D46 0.19909 -0.00000 -0.00001 0.00000 -0.00001 0.19909 D47 -2.87805 -0.00000 -0.00004 0.00000 -0.00004 -2.87810 D48 0.27825 -0.00000 -0.00005 0.00000 -0.00004 0.27821 D49 -0.28929 -0.00000 -0.00004 -0.00000 -0.00004 -0.28932 D50 2.86702 -0.00000 -0.00004 -0.00000 -0.00004 2.86698 D51 2.28825 -0.00000 -0.00006 0.00000 -0.00005 2.28819 D52 -0.83863 -0.00000 -0.00006 0.00000 -0.00006 -0.83869 D53 0.07745 -0.00000 0.00007 -0.00000 0.00006 0.07751 D54 3.07442 -0.00000 0.00005 -0.00000 0.00004 3.07447 D55 -2.46945 -0.00000 0.00006 0.00000 0.00006 -2.46939 D56 0.52753 -0.00000 0.00003 -0.00000 0.00003 0.52757 D57 1.24699 0.00000 0.00008 -0.00000 0.00008 1.24707 D58 -2.03922 0.00000 0.00006 -0.00000 0.00005 -2.03916 D59 -0.20144 0.00000 0.00003 0.00000 0.00003 -0.20141 D60 -2.55546 -0.00000 0.00001 -0.00000 0.00001 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03066 -0.00000 -0.00001 0.00000 -0.00001 -0.03067 D63 3.13526 0.00000 0.00001 -0.00000 0.00001 3.13527 D64 -0.20820 -0.00000 0.00001 -0.00000 0.00001 -0.20819 D65 -0.02115 0.00000 0.00001 0.00000 0.00001 -0.02114 D66 2.91857 -0.00000 0.00001 0.00000 0.00001 2.91858 D67 -2.82940 -0.00000 0.00001 0.00000 0.00001 -2.82938 D68 0.51820 -0.00000 0.00003 0.00000 0.00004 0.51823 D69 0.50988 -0.00000 0.00001 0.00000 0.00001 0.50989 D70 -2.42571 0.00000 0.00003 0.00000 0.00004 -2.42568 D71 -0.27437 0.00000 -0.00001 -0.00000 -0.00001 -0.27438 D72 2.64567 -0.00000 -0.00003 -0.00000 -0.00004 2.64563 D73 2.73694 0.00000 -0.00004 0.00000 -0.00004 2.73691 D74 -0.25398 -0.00000 -0.00002 0.00000 -0.00002 -0.25400 D75 -0.12651 0.00000 -0.00004 -0.00001 -0.00005 -0.12656 D76 3.00208 -0.00000 -0.00006 -0.00002 -0.00007 3.00201 D77 1.19194 -0.00000 -0.00005 -0.00001 -0.00006 1.19188 D78 -1.96266 -0.00000 -0.00006 -0.00002 -0.00008 -1.96274 D79 -2.74181 0.00000 -0.00003 -0.00001 -0.00004 -2.74184 D80 0.38678 -0.00000 -0.00005 -0.00001 -0.00006 0.38672 D81 0.01005 0.00000 0.00001 0.00001 0.00002 0.01007 D82 -3.13932 0.00000 0.00001 -0.00000 0.00001 -3.13931 D83 -3.12683 -0.00000 0.00001 0.00002 0.00003 -3.12680 D84 0.00699 -0.00000 0.00000 0.00001 0.00001 0.00700 D85 -3.01779 -0.00000 0.00006 0.00017 0.00023 -3.01756 D86 0.12471 -0.00000 0.00006 0.00016 0.00022 0.12493 D87 0.13191 0.00000 0.00007 0.00017 0.00024 0.13215 D88 -3.00878 0.00000 0.00006 0.00017 0.00024 -3.00855 D89 -3.13357 -0.00000 0.00000 0.00001 0.00001 -3.13356 D90 0.01695 -0.00000 0.00001 0.00002 0.00002 0.01697 D91 0.00712 0.00000 0.00000 0.00001 0.00001 0.00714 D92 -3.12554 -0.00000 0.00001 0.00002 0.00003 -3.12551 D93 3.13508 -0.00000 -0.00000 -0.00001 -0.00001 3.13507 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00563 -0.00000 -0.00000 -0.00001 -0.00001 -0.00564 D96 3.13735 -0.00000 -0.00000 -0.00001 -0.00001 3.13734 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00001 -0.00368 D98 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 -0.00000 -0.00002 -0.00002 3.12910 D100 -0.00812 0.00000 -0.00000 -0.00001 -0.00001 -0.00814 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14048 D103 3.13593 0.00000 -0.00000 -0.00001 -0.00001 3.13592 D104 -0.00322 0.00000 -0.00000 -0.00000 -0.00001 -0.00323 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000770 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-3.162911D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612433 5.315380 7.281408 2 9 0 -1.115657 7.945873 3.831340 3 9 0 3.888900 9.618370 3.864491 4 8 0 3.105058 5.629124 4.901130 5 1 0 3.257106 5.388173 3.965624 6 7 0 5.277091 7.434494 0.956577 7 7 0 4.369478 6.034437 2.467807 8 7 0 4.958079 7.079200 3.088892 9 7 0 2.047202 7.544764 8.477738 10 7 0 -0.367740 9.397618 15.460574 11 6 0 4.583833 6.293990 1.190473 12 6 0 5.490565 7.902933 2.173912 13 6 0 4.934242 7.174435 4.540284 14 6 0 3.530648 6.931653 5.060429 15 6 0 2.415909 8.011415 4.920372 16 6 0 1.057800 7.521420 4.582092 17 6 0 0.114255 8.377832 4.147367 18 6 0 0.348447 9.808828 4.259090 19 6 0 1.637549 10.186861 4.203005 20 6 0 2.661810 9.350710 4.358441 21 6 0 3.062546 7.583967 6.292786 22 6 0 2.279378 6.924847 7.358511 23 6 0 0.980461 5.534081 8.859919 24 6 0 1.311161 6.769202 9.346574 25 6 0 0.950131 7.317846 10.667416 26 6 0 0.332599 6.522163 11.641551 27 6 0 -0.009990 7.052425 12.875077 28 6 0 0.268344 8.396455 13.151361 29 6 0 0.889917 9.200448 12.189961 30 6 0 1.226824 8.659729 10.958096 31 6 0 -0.084001 8.951139 14.430565 32 1 0 4.227271 5.638202 0.409533 33 1 0 6.007628 8.813808 2.438698 34 1 0 0.825946 6.470222 4.700486 35 1 0 -0.476986 10.446169 4.570767 36 1 0 3.689895 8.376054 6.689441 37 1 0 0.405113 4.750936 9.331398 38 1 0 0.122820 5.476777 11.442886 39 1 0 -0.487075 6.433428 13.626381 40 1 0 1.103722 10.240104 12.411242 41 1 0 1.707948 9.272641 10.205304 42 1 0 5.317396 8.152076 4.821938 43 1 0 5.576943 6.395768 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827027 4.932161 4.195607 0.000000 5 H 3.701982 5.067635 4.278313 0.977930 0.000000 6 N 7.610771 7.028015 3.892602 4.851452 4.161986 7 N 5.593665 5.966533 3.876372 2.772021 1.974458 8 N 5.646379 6.180018 2.862181 2.969952 2.553731 9 N 2.567174 5.635032 5.382726 4.192953 5.145282 10 N 9.353315 11.743339 12.354629 11.737279 12.702323 11 C 6.847363 6.495159 4.322593 4.049419 3.206582 12 C 6.915335 6.811100 2.892423 4.277683 3.810852 13 C 4.690870 6.139951 2.742673 2.421593 2.516694 14 C 3.350318 4.911971 2.962611 1.379524 1.912003 15 C 3.672692 3.696248 2.422167 2.480042 2.915572 16 C 3.529949 2.338313 3.595452 2.806035 3.125336 17 C 4.630913 1.341323 3.983327 4.131399 4.341498 18 C 5.560858 2.407732 3.567462 5.047875 5.299869 19 C 5.762683 3.569357 2.346562 4.838794 5.070180 20 C 5.092034 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862826 3.273878 2.399984 3.205472 22 C 1.743887 5.000969 4.696148 2.898165 3.850844 23 C 1.714327 5.957941 7.077764 4.493879 5.399863 24 C 2.543477 6.139366 6.694455 4.927455 5.886303 25 C 3.989181 7.168949 7.759418 6.383223 7.345732 26 C 4.701612 8.069932 9.094858 7.342842 8.292077 27 C 6.077723 9.154776 10.147713 8.678314 9.634418 28 C 6.764315 9.432989 10.042284 9.152671 10.117323 29 C 6.301562 8.686935 8.859007 8.413576 9.368925 30 C 4.985118 7.535745 7.637073 7.028454 7.982468 31 C 8.197993 10.696656 11.308009 10.583762 11.548711 32 H 7.359637 6.751370 5.281380 4.629675 3.694526 33 H 7.416776 7.309853 2.677539 4.962932 4.651005 34 H 2.934856 2.588973 4.471176 2.437633 2.760687 35 H 6.167515 2.684424 4.499448 6.011996 6.316088 36 H 3.746198 5.607774 3.092458 3.329521 4.066192 37 H 2.445134 6.539954 8.106526 5.261957 6.109948 38 H 4.422997 8.097277 9.421689 7.191072 8.108085 39 H 6.776183 9.931033 11.161877 9.469969 10.413533 40 H 7.129298 9.154445 9.010589 9.037049 9.975307 41 H 4.921200 7.096512 6.714312 6.584936 7.511497 42 H 5.274712 6.512141 2.259939 3.356486 3.552074 43 H 4.719452 6.961877 3.799332 2.588712 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186098 6.617652 6.142443 0.000000 10 N 15.687061 14.232505 13.667403 7.617415 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420322 12 C 1.321707 2.198747 1.341367 7.191888 14.597575 13 C 3.609450 2.431812 1.454708 4.896498 12.341243 14 C 4.488263 2.868853 2.438501 3.775515 11.377232 15 C 4.922486 3.706744 3.268941 3.606738 10.989363 16 C 5.563661 4.201015 4.199688 4.019393 11.130752 17 C 6.142141 5.139975 5.125373 4.814810 11.369297 18 C 6.390272 5.798570 5.483515 5.080231 11.231886 19 C 5.600096 5.264691 4.682384 5.042007 11.461978 20 C 4.699389 4.181901 3.470499 4.539580 11.508159 21 C 5.779418 4.328923 3.756697 2.409663 9.955125 22 C 7.087367 5.392618 5.042708 1.300336 8.874979 23 C 9.194314 7.252233 7.177297 2.307996 7.766157 24 C 9.303937 7.563770 7.249461 1.377726 6.863547 25 C 10.631866 8.976227 8.576399 2.459623 5.388562 26 C 11.808853 10.034533 9.739268 3.741028 4.831526 27 C 13.044150 11.336988 10.975056 4.879655 3.508946 28 C 13.218384 11.684894 11.179537 5.072718 2.596034 29 C 12.188306 10.800520 10.192109 4.226251 3.509627 30 C 10.859845 9.426210 8.851255 2.840483 4.833158 31 C 14.580462 13.093823 12.552302 6.477351 1.157915 32 H 2.151289 2.100886 3.128822 8.572259 16.179653 33 H 2.152412 3.226342 2.129124 7.332492 14.510527 34 H 5.895707 4.210865 4.476898 4.112632 11.214901 35 H 7.432493 6.882880 6.562954 5.482161 10.940716 36 H 6.022578 4.875160 4.031633 2.566610 9.718064 37 H 10.053620 8.029474 8.069647 3.351219 7.730184 38 H 11.847440 9.944703 9.784513 4.095354 5.635198 39 H 13.955345 12.176168 11.878779 5.845182 3.487825 40 H 12.509907 11.279392 10.571356 4.860809 3.489041 41 H 10.082485 8.799918 8.125137 2.466807 5.651722 42 H 3.931610 3.305279 2.069690 4.942456 12.126529 43 H 4.146896 2.792823 2.085988 5.114030 12.434271 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621690 1.516433 0.000000 15 C 4.643446 4.124115 2.680859 1.558251 0.000000 16 C 5.044063 5.059080 3.892165 2.586814 1.482899 17 C 5.750021 5.746717 4.983454 3.820583 2.455485 18 C 6.301507 5.867007 5.296094 4.364250 2.818224 19 C 5.736757 4.917243 4.478465 3.862043 2.419302 20 C 4.803513 3.856174 3.151696 2.664489 1.473073 21 C 5.478316 4.791883 2.596580 1.470829 1.576189 22 C 6.614619 6.176443 3.879820 2.616659 2.672787 23 C 8.507770 8.405664 6.081315 4.784641 4.870085 24 C 8.801033 8.378535 6.032525 4.829446 4.728089 25 C 10.201201 9.648703 7.309956 6.184376 5.971437 26 C 11.284950 10.869560 8.486965 7.328463 7.192517 27 C 12.578092 12.062106 9.691703 8.580177 8.371498 28 C 12.888237 12.166329 9.869883 8.845985 8.515250 29 C 11.961657 11.098232 8.887005 7.934174 7.522591 30 C 10.595881 9.793576 7.559059 6.563256 6.187758 31 C 14.288077 13.505557 11.231968 10.244192 9.878077 32 H 1.080307 3.136552 4.463510 4.877411 5.409330 33 H 3.151943 1.080351 2.873389 4.068342 4.438804 34 H 5.145188 5.494989 4.171292 2.767289 2.225221 35 H 7.367419 6.915535 6.323492 5.352823 3.797247 36 H 5.947500 4.884287 2.758833 2.182964 2.210341 37 H 9.279945 9.328801 7.024325 5.724131 5.842190 38 H 11.210729 10.982386 8.583574 7.380089 7.363820 39 H 13.430761 13.001949 10.606457 9.474484 9.311925 40 H 12.393088 11.380232 9.274869 8.418448 7.924772 41 H 9.920194 8.982625 6.848642 5.939040 5.479271 42 H 4.144651 2.665352 1.087160 2.176873 2.906562 43 H 3.899541 3.168854 1.093435 2.117680 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753977 2.365609 1.344558 0.000000 20 C 2.443189 2.735157 2.360379 1.331322 0.000000 21 C 2.636170 3.731684 4.056139 3.629443 2.650219 22 C 3.091384 4.136467 4.653198 4.583655 3.877046 23 C 4.717553 5.571838 6.311936 6.615661 6.136521 24 C 4.830146 5.572434 6.004052 6.184110 5.776669 25 C 6.089680 6.658325 6.901714 7.105800 6.845841 26 C 7.166617 7.723599 8.081037 8.394336 8.152889 27 C 8.374589 8.828650 9.053257 9.367172 9.217034 28 C 8.649931 9.005331 9.004094 9.227857 9.162681 29 C 7.792753 8.121679 7.972580 8.082291 8.030871 30 C 6.479024 6.906758 6.853368 6.937729 6.789115 31 C 10.016997 10.301075 10.216729 10.444795 10.447335 32 H 5.567972 6.196280 6.874481 6.464317 5.641566 33 H 5.546638 6.151542 6.027455 4.908731 3.894634 34 H 1.082955 2.109838 3.401342 3.836611 3.432871 35 H 3.303006 2.192453 1.088433 2.161885 3.331239 36 H 3.478396 4.387179 4.373182 3.697771 2.727723 37 H 5.536921 6.333494 7.163365 7.574206 7.140091 38 H 7.219782 7.851165 8.391931 8.768989 8.464230 39 H 9.239563 9.695050 9.991874 10.363508 10.213751 40 H 8.287879 8.528700 8.198415 8.225749 8.250227 41 H 5.925368 6.327649 6.123169 6.071931 5.924673 42 H 4.312703 5.251541 5.268024 4.250258 2.950201 43 H 4.672537 5.867708 6.283112 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539642 1.475119 0.000000 26 C 6.098306 4.721921 3.022170 2.507097 1.401213 27 C 7.283514 5.974110 4.405435 3.778358 2.421993 28 C 7.450353 6.306109 5.207377 4.267532 2.792529 29 C 6.489222 5.518322 4.953748 3.764738 2.421975 30 C 5.127598 4.132155 3.772627 2.485600 1.400608 31 C 8.831386 7.726926 6.621289 5.705637 4.230647 32 H 6.305177 7.330623 9.053267 9.468557 10.898854 33 H 5.003999 6.455430 8.789829 8.599765 9.773841 34 H 2.962807 3.063371 4.266277 4.680914 6.028112 35 H 4.866809 5.269607 6.682034 6.286961 6.999442 36 H 1.085497 2.131482 4.486515 3.911611 4.944734 37 H 4.931651 3.482964 1.080108 2.212363 2.944658 38 H 6.293312 4.840431 2.722233 2.734418 2.162252 39 H 8.228315 6.868839 5.067706 4.654368 3.406351 40 H 6.951802 6.156556 5.896926 4.634909 3.406481 41 H 4.471504 3.734019 4.039322 2.676203 2.146871 42 H 2.751452 4.143652 6.478286 6.199563 7.344287 43 H 3.083855 4.111741 6.089256 6.130076 7.404830 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790084 2.427596 1.398945 0.000000 30 C 2.415768 2.790690 2.407988 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723066 32 H 11.920910 13.241760 13.624803 12.751707 11.375610 33 H 11.052153 12.175065 12.160375 11.019418 9.770362 34 H 6.958770 8.237821 8.685539 7.971854 6.641711 35 H 8.127068 8.983159 8.853442 7.840431 6.847795 36 H 6.263525 7.328250 7.311898 6.226976 4.936458 37 H 2.911925 4.245800 5.282105 5.310798 4.312773 38 H 1.084577 2.133419 3.385940 3.874570 3.403679 39 H 2.149253 1.084077 2.156334 3.408197 3.874739 40 H 3.874292 3.408342 2.155151 1.084233 2.150435 41 H 3.394042 3.874062 3.394026 2.147848 1.083438 42 H 8.603020 9.718196 9.743302 8.659643 7.392086 43 H 8.494788 9.710432 9.964003 9.061230 7.747611 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451085 4.167933 0.000000 34 H 10.082529 5.538371 6.120286 0.000000 35 H 9.980239 7.909643 7.018585 4.186001 0.000000 36 H 8.631224 6.871816 4.861309 3.973706 5.112441 37 H 6.624382 9.746580 9.767518 4.957660 7.475117 38 H 4.586960 11.773167 11.262422 6.851371 8.501802 39 H 2.673584 14.054982 13.153388 9.022027 9.904863 40 H 2.673908 13.227815 11.204206 8.587486 8.000883 41 H 4.600791 10.747710 8.889203 6.239752 6.156225 42 H 11.051666 5.193963 2.567906 4.797552 6.237051 43 H 11.325487 4.806541 3.519897 4.758665 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612494 2.250536 0.000000 39 H 8.327185 4.698260 2.460651 0.000000 40 H 6.549960 6.332807 4.958747 4.300928 0.000000 41 H 4.134402 4.786115 4.295675 4.958127 2.483392 42 H 2.487266 7.485553 8.830504 10.684748 8.928182 43 H 3.236237 6.968636 8.521679 10.577279 9.503089 41 42 43 41 H 0.000000 42 H 6.577569 0.000000 43 H 7.124471 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325043944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000099 0.000071 -0.000048 Rot= 1.000000 -0.000001 0.000001 0.000004 Ang= -0.00 deg. B after Tr= -0.000248 0.000153 -0.000104 Rot= 1.000000 -0.000003 0.000000 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2132 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 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 0.000000065 -0.000000090 -0.000000954 2 9 -0.000000428 0.000001031 0.000000413 3 9 -0.000000503 0.000001445 0.000000737 4 8 0.000000046 0.000001325 -0.000000587 5 1 -0.000000077 0.000001248 -0.000001479 6 7 -0.000000497 0.000002564 -0.000000234 7 7 -0.000000048 0.000002158 -0.000000768 8 7 -0.000000275 0.000001675 -0.000000464 9 7 -0.000000047 -0.000000842 0.000000028 10 7 0.000000575 -0.000003892 0.000000766 11 6 -0.000000383 0.000002665 -0.000000805 12 6 -0.000000376 0.000002106 0.000000125 13 6 -0.000000366 0.000001220 -0.000000346 14 6 0.000000080 0.000000470 -0.000000365 15 6 -0.000000496 0.000001178 -0.000000057 16 6 -0.000000110 0.000000757 0.000000017 17 6 0.000000068 0.000001518 0.000000515 18 6 -0.000000466 0.000000255 0.000000956 19 6 -0.000000197 0.000001892 0.000001151 20 6 -0.000000091 0.000000708 0.000000855 21 6 0.000000028 0.000000278 0.000000147 22 6 0.000000094 -0.000000338 -0.000000300 23 6 0.000000442 -0.000000736 -0.000000721 24 6 0.000000149 -0.000000963 -0.000000313 25 6 0.000000299 -0.000001558 -0.000000008 26 6 0.000000477 -0.000001919 -0.000000432 27 6 0.000000515 -0.000002521 -0.000000172 28 6 0.000000456 -0.000002899 0.000000370 29 6 0.000000212 -0.000002492 0.000000893 30 6 0.000000196 -0.000002125 0.000000377 31 6 0.000000263 -0.000003112 0.000001189 32 1 -0.000000297 0.000002901 -0.000001087 33 1 -0.000000403 0.000002207 0.000000174 34 1 -0.000000120 0.000000815 -0.000000386 35 1 -0.000000317 0.000000964 0.000001439 36 1 -0.000000036 0.000000276 0.000000231 37 1 0.000000343 -0.000001220 -0.000001084 38 1 0.000000396 -0.000002142 -0.000000808 39 1 0.000000501 -0.000003020 -0.000000264 40 1 0.000000256 -0.000002387 0.000001249 41 1 0.000000187 -0.000001427 0.000000699 42 1 -0.000000204 0.000001087 0.000000025 43 1 0.000000091 0.000000941 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003892 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000098 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 52 DE= -2.14D-10 DEPred=-3.16D-10 R= 6.76D-01 Trust test= 6.76D-01 RLast= 5.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00124 0.00209 0.00493 0.00774 Eigenvalues --- 0.01012 0.01480 0.01590 0.01713 0.01726 Eigenvalues --- 0.01800 0.01884 0.01918 0.01956 0.02079 Eigenvalues --- 0.02096 0.02118 0.02142 0.02150 0.02183 Eigenvalues --- 0.02196 0.02208 0.02224 0.02259 0.02407 Eigenvalues --- 0.02460 0.02498 0.02550 0.02611 0.02630 Eigenvalues --- 0.03007 0.03465 0.04742 0.04977 0.05361 Eigenvalues --- 0.05658 0.05901 0.06672 0.06845 0.07163 Eigenvalues --- 0.08006 0.08373 0.09110 0.09972 0.12001 Eigenvalues --- 0.13005 0.13998 0.15550 0.15682 0.15898 Eigenvalues --- 0.15982 0.15998 0.16003 0.16007 0.16087 Eigenvalues --- 0.16389 0.16628 0.17895 0.18986 0.20995 Eigenvalues --- 0.21852 0.22245 0.22569 0.22788 0.23595 Eigenvalues --- 0.23899 0.24200 0.24324 0.24606 0.24983 Eigenvalues --- 0.25189 0.25580 0.26065 0.26815 0.27656 Eigenvalues --- 0.28399 0.29443 0.30786 0.31266 0.32206 Eigenvalues --- 0.32594 0.33289 0.34257 0.34675 0.34897 Eigenvalues --- 0.34974 0.35091 0.35251 0.35285 0.35381 Eigenvalues --- 0.35416 0.35446 0.35542 0.35708 0.35931 Eigenvalues --- 0.36060 0.36107 0.36940 0.39749 0.41953 Eigenvalues --- 0.42496 0.43885 0.45400 0.45739 0.45972 Eigenvalues --- 0.46281 0.47211 0.47923 0.48406 0.49344 Eigenvalues --- 0.49632 0.50722 0.51428 0.52420 0.52755 Eigenvalues --- 0.54829 0.55105 0.56776 0.58700 0.60043 Eigenvalues --- 0.64364 0.66181 1.29527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.13286066D-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= 3.25588148D-04 Quartic linear search produced a step of -0.23177. Iteration 1 RMS(Cart)= 0.00023348 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53474 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00001 0.00001 1.84803 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00001 -0.00001 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49767 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60353 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00001 -0.00001 -0.00001 2.94466 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77947 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78371 R25 2.97857 0.00000 0.00000 0.00000 0.00001 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51583 0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79243 0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04956 R41 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 0.00000 1.55334 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00001 0.00001 1.79463 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00001 0.00001 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00001 -0.00001 1.99909 A10 2.15919 -0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21662 A14 2.14192 0.00000 0.00000 0.00001 0.00001 2.14192 A15 1.92507 0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 -0.00000 -0.00000 1.97915 A22 2.00775 -0.00000 -0.00000 -0.00001 -0.00001 2.00774 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00128 A24 2.11809 0.00000 -0.00000 0.00001 0.00001 2.11810 A25 2.10710 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-0.00000 -0.01048 D4 3.12686 0.00000 0.00001 0.00003 0.00004 3.12690 D5 -0.89313 -0.00000 -0.00000 0.00004 0.00004 -0.89310 D6 1.65300 -0.00000 -0.00001 0.00004 0.00003 1.65303 D7 2.87283 -0.00000 -0.00001 0.00004 0.00003 2.87286 D8 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D9 3.13433 0.00000 0.00000 -0.00000 -0.00000 3.13432 D10 0.00593 0.00000 -0.00000 0.00001 0.00001 0.00594 D11 -3.12955 0.00000 0.00000 -0.00001 -0.00000 -3.12956 D12 -0.00106 -0.00000 -0.00000 0.00002 0.00001 -0.00105 D13 3.13399 -0.00000 -0.00000 -0.00000 -0.00001 3.13399 D14 0.00511 0.00000 0.00000 -0.00001 -0.00001 0.00510 D15 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00327 0.00000 0.00000 -0.00001 -0.00001 -0.00328 D17 3.13253 -0.00000 -0.00000 -0.00000 -0.00000 3.13253 D18 -3.13745 0.00000 0.00000 0.00000 0.00001 -3.13744 D19 -0.00165 -0.00000 -0.00000 0.00002 0.00002 -0.00164 D20 -0.83582 -0.00000 0.00000 -0.00007 -0.00007 -0.83589 D21 -2.98796 -0.00000 0.00000 -0.00008 -0.00008 -2.98804 D22 1.21802 -0.00000 0.00000 -0.00008 -0.00007 1.21794 D23 2.29770 -0.00000 -0.00000 -0.00009 -0.00009 2.29760 D24 0.14555 -0.00000 -0.00000 -0.00010 -0.00010 0.14545 D25 -1.93165 -0.00000 -0.00000 -0.00010 -0.00010 -1.93175 D26 -0.00529 0.00000 0.00000 -0.00002 -0.00002 -0.00530 D27 -3.13527 -0.00000 -0.00000 -0.00001 -0.00001 -3.13528 D28 -0.00314 0.00000 0.00000 0.00001 0.00001 -0.00313 D29 -3.13758 -0.00000 -0.00000 -0.00000 -0.00000 -3.13758 D30 1.20272 -0.00000 0.00000 -0.00002 -0.00002 1.20270 D31 -1.30146 -0.00000 0.00001 -0.00001 -0.00000 -1.30146 D32 -2.60509 -0.00000 0.00001 -0.00002 -0.00002 -2.60511 D33 -2.97224 -0.00000 0.00000 -0.00001 -0.00001 -2.97225 D34 0.80677 -0.00000 0.00001 -0.00001 -0.00000 0.80677 D35 -0.49686 0.00000 0.00001 -0.00002 -0.00001 -0.49687 D36 -0.86949 -0.00000 0.00000 -0.00002 -0.00001 -0.86950 D37 2.90952 -0.00000 0.00001 -0.00001 -0.00000 2.90952 D38 1.60589 0.00000 0.00001 -0.00002 -0.00001 1.60588 D39 -0.04160 0.00000 0.00000 0.00001 0.00001 -0.04159 D40 -2.56116 0.00000 0.00000 -0.00001 -0.00001 -2.56117 D41 2.45296 0.00000 -0.00000 0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 -0.00000 -0.00002 -0.00002 -0.06662 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00001 0.00001 2.66666 D45 -2.39358 -0.00000 -0.00000 0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 0.00001 0.00001 0.19910 D47 -2.87810 -0.00000 0.00001 -0.00002 -0.00002 -2.87811 D48 0.27821 0.00000 0.00001 -0.00002 -0.00001 0.27820 D49 -0.28932 -0.00000 0.00001 -0.00001 -0.00000 -0.28932 D50 2.86698 0.00000 0.00001 -0.00000 0.00001 2.86699 D51 2.28819 -0.00000 0.00001 -0.00003 -0.00002 2.28818 D52 -0.83869 0.00000 0.00001 -0.00002 -0.00001 -0.83870 D53 0.07751 0.00000 -0.00001 0.00003 0.00002 0.07753 D54 3.07447 0.00000 -0.00001 0.00003 0.00002 3.07449 D55 -2.46939 0.00000 -0.00001 0.00001 0.00000 -2.46939 D56 0.52757 0.00000 -0.00001 0.00001 0.00000 0.52757 D57 1.24707 -0.00000 -0.00002 0.00003 0.00001 1.24708 D58 -2.03916 -0.00000 -0.00001 0.00003 0.00002 -2.03915 D59 -0.20141 -0.00000 -0.00001 0.00001 0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00001 0.00000 -2.55544 D61 2.32337 -0.00000 -0.00000 -0.00001 -0.00001 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00001 -0.00001 -0.03068 D63 3.13527 0.00000 -0.00000 0.00001 0.00001 3.13528 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 -0.00000 0.00001 0.00000 -0.02113 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00001 2.91858 D67 -2.82938 -0.00000 -0.00000 -0.00001 -0.00002 -2.82940 D68 0.51823 -0.00000 -0.00001 -0.00000 -0.00001 0.51822 D69 0.50989 0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 -0.00001 0.00001 0.00000 -2.42567 D71 -0.27438 0.00000 0.00000 0.00001 0.00001 -0.27437 D72 2.64563 0.00000 0.00001 -0.00001 0.00000 2.64563 D73 2.73691 -0.00000 0.00001 -0.00001 -0.00000 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00001 -0.00001 -0.25401 D75 -0.12656 -0.00000 0.00001 0.00001 0.00002 -0.12654 D76 3.00201 0.00000 0.00002 -0.00000 0.00001 3.00203 D77 1.19188 -0.00000 0.00001 -0.00000 0.00001 1.19189 D78 -1.96274 0.00000 0.00002 -0.00001 0.00000 -1.96273 D79 -2.74184 -0.00000 0.00001 -0.00000 0.00001 -2.74184 D80 0.38672 -0.00000 0.00001 -0.00001 0.00000 0.38672 D81 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00001 0.00001 -3.13930 D83 -3.12680 -0.00000 -0.00001 -0.00005 -0.00005 -3.12686 D84 0.00700 -0.00000 -0.00000 -0.00003 -0.00004 0.00696 D85 -3.01756 -0.00000 -0.00005 -0.00034 -0.00039 -3.01795 D86 0.12493 -0.00000 -0.00005 -0.00033 -0.00039 0.12454 D87 0.13215 -0.00000 -0.00006 -0.00035 -0.00041 0.13174 D88 -3.00855 -0.00000 -0.00006 -0.00035 -0.00040 -3.00895 D89 -3.13356 0.00000 -0.00000 -0.00001 -0.00002 -3.13358 D90 0.01697 -0.00000 -0.00001 -0.00004 -0.00005 0.01692 D91 0.00714 0.00000 -0.00000 -0.00002 -0.00002 0.00712 D92 -3.12551 -0.00000 -0.00001 -0.00005 -0.00005 -3.12557 D93 3.13507 0.00000 0.00000 0.00001 0.00001 3.13508 D94 -0.00513 -0.00000 0.00000 0.00001 0.00001 -0.00512 D95 -0.00564 0.00000 0.00000 0.00001 0.00002 -0.00563 D96 3.13734 -0.00000 0.00000 0.00001 0.00001 3.13736 D97 -0.00368 -0.00000 0.00000 0.00001 0.00001 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14092 D99 3.12910 0.00000 0.00000 0.00004 0.00004 3.12914 D100 -0.00814 0.00000 0.00000 0.00002 0.00003 -0.00811 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14048 0.00000 -0.00000 -0.00001 -0.00001 -3.14049 D103 3.13592 0.00000 0.00000 0.00002 0.00002 3.13593 D104 -0.00323 -0.00000 0.00000 0.00001 0.00001 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00001 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00001 -3.14011 D107 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14123 D108 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001360 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-1.296002D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612563 5.315351 7.281449 2 9 0 -1.115694 7.945686 3.831399 3 9 0 3.888792 9.618421 3.864463 4 8 0 3.105139 5.629144 4.901143 5 1 0 3.257218 5.388178 3.965641 6 7 0 5.277006 7.434542 0.956547 7 7 0 4.369597 6.034411 2.467822 8 7 0 4.958087 7.079257 3.088875 9 7 0 2.047214 7.544773 8.477737 10 7 0 -0.367744 9.397652 15.460559 11 6 0 4.583897 6.293957 1.190475 12 6 0 5.490446 7.903039 2.173865 13 6 0 4.934257 7.174524 4.540265 14 6 0 3.530678 6.931693 5.060428 15 6 0 2.415888 8.011396 4.920366 16 6 0 1.057799 7.521334 4.582106 17 6 0 0.114208 8.377703 4.147396 18 6 0 0.348333 9.808708 4.259114 19 6 0 1.637417 10.186801 4.203015 20 6 0 2.661723 9.350702 4.358431 21 6 0 3.062556 7.583996 6.292785 22 6 0 2.279421 6.924853 7.358519 23 6 0 0.980566 5.534049 8.859951 24 6 0 1.311200 6.769196 9.346584 25 6 0 0.950146 7.317850 10.667415 26 6 0 0.332221 6.522288 11.641401 27 6 0 -0.010367 7.052557 12.874922 28 6 0 0.268350 8.396478 13.151355 29 6 0 0.890304 9.200351 12.190102 30 6 0 1.227211 8.659625 10.958240 31 6 0 -0.084003 8.951174 14.430552 32 1 0 4.227402 5.638109 0.409554 33 1 0 6.007403 8.813984 2.438615 34 1 0 0.825997 6.470126 4.700510 35 1 0 -0.477122 10.446014 4.570806 36 1 0 3.689869 8.376121 6.689422 37 1 0 0.405289 4.750863 9.331449 38 1 0 0.122101 5.476993 11.442613 39 1 0 -0.487763 6.433652 13.626105 40 1 0 1.104402 10.239924 12.411492 41 1 0 1.708626 9.272449 10.205562 42 1 0 5.317377 8.152185 4.821895 43 1 0 5.576993 6.395891 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947556 5.276743 0.000000 4 O 2.827031 4.932155 4.195611 0.000000 5 H 3.701996 5.067665 4.278327 0.977934 0.000000 6 N 7.610749 7.027991 3.892614 4.851423 4.161946 7 N 5.593683 5.966635 3.876456 2.772030 1.974454 8 N 5.646377 6.180037 2.862217 2.969942 2.553707 9 N 2.567168 5.634995 5.382724 4.192955 5.145291 10 N 9.353323 11.743295 12.354606 11.737284 12.702337 11 C 6.847368 6.495231 4.322666 4.049414 3.206565 12 C 6.915310 6.811044 2.892396 4.277655 3.810812 13 C 4.690870 6.139958 2.742689 2.421591 2.516680 14 C 3.350322 4.911971 2.962615 1.379525 1.912008 15 C 3.672697 3.696246 2.422170 2.480032 2.915580 16 C 3.529954 2.338313 3.595456 2.806023 3.125352 17 C 4.630913 1.341324 3.983330 4.131389 4.341521 18 C 5.560849 2.407731 3.567465 5.047864 5.299889 19 C 5.762672 3.569357 2.346563 4.838783 5.070195 20 C 5.092036 4.064568 1.349584 3.786971 4.026226 21 C 2.868221 4.862819 3.273881 2.399985 3.205480 22 C 1.743885 5.000947 4.696149 2.898167 3.850854 23 C 1.714328 5.957905 7.077766 4.493887 5.399879 24 C 2.543475 6.139316 6.694454 4.927462 5.886318 25 C 3.989182 7.168890 7.759409 6.383230 7.345747 26 C 4.701612 8.069612 9.094834 7.342878 8.292111 27 C 6.077724 9.154492 10.147683 8.678343 9.634446 28 C 6.764322 9.432940 10.042266 9.152678 10.117338 29 C 6.301568 8.687124 8.859005 8.413557 9.368922 30 C 4.985124 7.535965 7.637079 7.028432 7.982464 31 C 8.198001 10.696608 11.307986 10.583768 11.548725 32 H 7.359653 6.751489 5.281471 4.629678 3.694520 33 H 7.416745 7.309740 2.677439 4.962902 4.650965 34 H 2.934865 2.588976 4.471180 2.437620 2.760703 35 H 6.167501 2.684425 4.499448 6.011984 6.316108 36 H 3.746199 5.607762 3.092454 3.329525 4.066198 37 H 2.445130 6.539942 8.106532 5.261956 6.109956 38 H 4.422996 8.096737 9.421664 7.191140 8.108141 39 H 6.776181 9.930599 11.161838 9.470013 10.413571 40 H 7.129305 9.154799 9.010594 9.037013 9.975292 41 H 4.921208 7.096974 6.714340 6.584891 7.511479 42 H 5.274721 6.512152 2.259951 3.356489 3.552064 43 H 4.719443 6.961881 3.799348 2.588713 2.717664 6 7 8 9 10 6 N 0.000000 7 N 2.251157 0.000000 8 N 2.185123 1.350456 0.000000 9 N 8.186087 6.617684 6.142452 0.000000 10 N 15.687045 14.232534 13.667406 7.617413 0.000000 11 C 1.355011 1.320947 2.088214 7.816872 15.420342 12 C 1.321707 2.198745 1.341367 7.191871 14.597551 13 C 3.609450 2.431814 1.454709 4.896508 12.341245 14 C 4.488247 2.868886 2.438502 3.775518 11.377231 15 C 4.922460 3.706807 3.268947 3.606737 10.989358 16 C 5.563624 4.201088 4.199692 4.019382 11.130745 17 C 6.142113 5.140070 5.125387 4.814783 11.369267 18 C 6.390261 5.798673 5.483538 5.080194 11.231834 19 C 5.600098 5.264793 4.682412 5.041973 11.461925 20 C 4.699383 4.181988 3.470522 4.539568 11.508133 21 C 5.779408 4.328962 3.756705 2.409663 9.955119 22 C 7.087351 5.392647 5.042713 1.300335 8.874980 23 C 9.194296 7.252256 7.177302 2.307994 7.766170 24 C 9.303925 7.563800 7.249472 1.377727 6.863551 25 C 10.631853 8.976258 8.576409 2.459622 5.388565 26 C 11.808862 10.034590 9.739330 3.741049 4.831525 27 C 13.044152 11.337039 10.975106 4.879667 3.508947 28 C 13.218370 11.684925 11.179544 5.072717 2.596033 29 C 12.188273 10.800527 10.192067 4.226231 3.509630 30 C 10.859813 9.426216 8.851209 2.840457 4.833161 31 C 14.580446 13.093853 12.552305 6.477349 1.157915 32 H 2.151288 2.100890 3.128829 8.572290 16.179687 33 H 2.152410 3.226343 2.129127 7.332462 14.510486 34 H 5.895663 4.210921 4.476894 4.112624 11.214904 35 H 7.432484 6.882984 6.562977 5.482114 10.940646 36 H 6.022577 4.875197 4.031646 2.566617 9.718055 37 H 10.053594 8.029485 8.069642 3.351220 7.730215 38 H 11.847474 9.944789 9.784628 4.095396 5.635194 39 H 13.955359 12.176232 11.878859 5.845202 3.487825 40 H 12.509859 11.279381 10.571277 4.860778 3.489046 41 H 10.082437 8.799903 8.125043 2.466756 5.651724 42 H 3.931610 3.305286 2.069691 4.942479 12.126540 43 H 4.146910 2.792793 2.085987 5.114036 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092374 0.000000 13 C 3.481270 2.537702 0.000000 14 C 4.061097 3.621664 1.516434 0.000000 15 C 4.643483 4.124065 2.680860 1.558246 0.000000 16 C 5.044103 5.059019 3.892165 2.586812 1.482898 17 C 5.750086 5.746657 4.983459 3.820581 2.455483 18 C 6.301588 5.866955 5.296099 4.364245 2.818221 19 C 5.736843 4.917199 4.478471 3.862035 2.419296 20 C 4.803581 3.856129 3.151703 2.664487 1.473074 21 C 5.478342 4.791861 2.596585 1.470830 1.576193 22 C 6.614635 6.176420 3.879825 2.616661 2.672787 23 C 8.507780 8.405646 6.081325 4.784648 4.870085 24 C 8.801051 8.378519 6.032539 4.829453 4.728086 25 C 10.201220 9.648687 7.309969 6.184381 5.971431 26 C 11.284978 10.869590 8.487065 7.328502 7.192456 27 C 12.578117 12.062126 9.691784 8.580205 8.371443 28 C 12.888257 12.166308 9.869890 8.845986 8.515245 29 C 11.961670 11.098168 8.886930 7.934144 7.522638 30 C 10.595893 9.793510 7.558976 6.563223 6.187817 31 C 14.288097 13.505533 11.231971 10.244190 9.878070 32 H 1.080307 3.136556 4.463517 4.877439 5.409389 33 H 3.151945 1.080351 2.873397 4.068304 4.438718 34 H 5.145211 5.494931 4.171290 2.767288 2.225220 35 H 7.367505 6.915484 6.323496 5.352816 3.797245 36 H 5.947529 4.884275 2.758843 2.182965 2.210342 37 H 9.279944 9.328775 7.024324 5.724133 5.842195 38 H 11.210771 10.982464 8.583756 7.380165 7.363720 39 H 13.430790 13.001995 10.606586 9.474530 9.311840 40 H 12.393093 11.380133 9.274734 8.418394 7.924854 41 H 9.920201 8.982517 6.848472 5.938975 5.479396 42 H 4.144661 2.665350 1.087161 2.176877 2.906571 43 H 3.899532 3.168885 1.093435 2.117679 3.550213 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454329 0.000000 19 C 2.753975 2.365607 1.344559 0.000000 20 C 2.443192 2.735159 2.360382 1.331321 0.000000 21 C 2.636171 3.731678 4.056127 3.629428 2.650215 22 C 3.091378 4.136451 4.653174 4.583631 3.877038 23 C 4.717545 5.571815 6.311904 6.615633 6.136515 24 C 4.830132 5.572400 6.004006 6.184071 5.776656 25 C 6.089662 6.658283 6.901657 7.105750 6.845821 26 C 7.166464 7.723355 8.080778 8.394151 8.152800 27 C 8.374457 8.828434 9.053020 9.366998 9.216949 28 C 8.649921 9.005298 9.004040 9.227805 9.162657 29 C 7.792866 8.121835 7.972728 8.082377 8.030915 30 C 6.479158 6.906943 6.853547 6.937838 6.789174 31 C 10.016988 10.301041 10.216673 10.444738 10.447308 32 H 5.568043 6.196385 6.874604 6.464438 5.641660 33 H 5.546538 6.151425 6.027335 4.908616 3.894527 34 H 1.082955 2.109841 3.401342 3.836610 3.432875 35 H 3.303008 2.192455 1.088433 2.161883 3.331240 36 H 3.478395 4.387169 4.373164 3.697748 2.727712 37 H 5.536926 6.333491 7.163353 7.574193 7.140093 38 H 7.219517 7.850756 8.391519 8.768708 8.464097 39 H 9.239358 9.694722 9.991525 10.363259 10.213629 40 H 8.288076 8.528989 8.198711 8.225936 8.250319 41 H 5.925643 6.328043 6.123579 6.072206 5.924817 42 H 4.312710 5.251549 5.268034 4.250267 2.950210 43 H 4.672534 5.867709 6.283113 5.519453 4.194241 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889385 2.423976 0.000000 24 C 3.613425 2.216773 1.368108 0.000000 25 C 4.865234 3.587508 2.539645 1.475120 0.000000 26 C 6.098332 4.721941 3.022157 2.507100 1.401213 27 C 7.283531 5.974123 4.405429 3.778360 2.421993 28 C 7.450349 6.306111 5.207389 4.267536 2.792533 29 C 6.489194 5.518309 4.953768 3.764739 2.421975 30 C 5.127567 4.132139 3.772648 2.485601 1.400608 31 C 8.831380 7.726927 6.621302 5.705642 4.230651 32 H 6.305215 7.330651 9.053285 9.468584 10.898883 33 H 5.003960 6.455395 8.789803 8.599740 9.773814 34 H 2.962810 3.063368 4.266272 4.680904 6.028101 35 H 4.866794 5.269577 6.681992 6.286902 6.999368 36 H 1.085497 2.131486 4.486523 3.911621 4.944739 37 H 4.931653 3.482967 1.080109 2.212368 2.944673 38 H 6.293368 4.840470 2.722197 2.734426 2.162255 39 H 8.228344 6.868858 5.067691 4.654370 3.406352 40 H 6.951756 6.156534 5.896952 4.634909 3.406481 41 H 4.471446 3.733989 4.039353 2.676204 2.146871 42 H 2.751467 4.143668 6.478307 6.199590 7.344313 43 H 3.083854 4.111741 6.089262 6.130089 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385686 0.000000 28 C 2.407619 1.400080 0.000000 29 C 2.790081 2.427593 1.398944 0.000000 30 C 2.415766 2.790688 2.407990 1.386858 0.000000 31 C 3.721840 2.455637 1.438119 2.455805 3.723067 32 H 11.920930 13.241780 13.624836 12.751748 11.375653 33 H 11.052187 12.175085 12.160339 11.019324 9.770265 34 H 6.958628 8.237702 8.685538 7.971966 6.641842 35 H 8.126744 8.982859 8.853369 7.840612 6.848010 36 H 6.263592 7.328300 7.311893 6.226909 4.936382 37 H 2.911900 4.245794 5.282134 5.310845 4.312821 38 H 1.084578 2.133415 3.385939 3.874567 3.403680 39 H 2.149251 1.084078 2.156335 3.408195 3.874738 40 H 3.874290 3.408341 2.155150 1.084234 2.150434 41 H 3.394040 3.874060 3.394026 2.147847 1.083437 42 H 8.603139 9.718296 9.743318 8.659567 7.392001 43 H 8.494940 9.710558 9.964007 9.061106 7.747472 31 32 33 34 35 31 C 0.000000 32 H 15.038383 0.000000 33 H 13.451045 4.167934 0.000000 34 H 10.082530 5.538421 6.120198 0.000000 35 H 9.980164 7.909773 7.018464 4.186004 0.000000 36 H 8.631216 6.871855 4.861281 3.973707 5.112417 37 H 6.624415 9.746587 9.767488 4.957666 7.475100 38 H 4.586959 11.773183 11.262517 6.851111 8.501292 39 H 2.673589 14.054994 13.153445 9.021836 9.904423 40 H 2.673907 13.227863 11.204063 8.587673 8.001253 41 H 4.600790 10.747764 8.889047 6.240004 6.156722 42 H 11.051677 5.193975 2.567906 4.797557 6.237059 43 H 11.325488 4.806525 3.519955 4.758659 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559790 0.000000 38 H 6.612619 2.250438 0.000000 39 H 8.327266 4.698232 2.460644 0.000000 40 H 6.549847 6.332868 4.958745 4.300927 0.000000 41 H 4.134244 4.786178 4.295677 4.958125 2.483389 42 H 2.487285 7.485565 8.830711 10.684901 8.928035 43 H 3.236242 6.968625 8.521959 10.577482 9.502873 41 42 43 41 H 0.000000 42 H 6.577382 0.000000 43 H 7.124198 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637332 0.0618232 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7320680994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000282 -0.000208 0.000141 Rot= 1.000000 0.000004 -0.000002 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2481 1673. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 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 -0.000001111 -0.000001467 -0.000002073 2 9 0.000000307 0.000001189 0.000000040 3 9 -0.000000085 0.000001042 0.000000524 4 8 0.000001505 0.000000287 -0.000003226 5 1 -0.000000538 0.000001844 0.000001742 6 7 0.000001303 0.000005188 -0.000002328 7 7 -0.000000020 -0.000000069 0.000000260 8 7 -0.000001853 0.000002067 -0.000001316 9 7 -0.000000462 0.000000481 0.000000520 10 7 0.000000092 -0.000002998 0.000001614 11 6 -0.000001329 0.000003753 0.000002905 12 6 0.000000514 0.000000799 -0.000001307 13 6 -0.000000226 0.000001140 -0.000000693 14 6 -0.000000607 -0.000001071 -0.000000396 15 6 0.000001115 0.000003038 0.000000599 16 6 -0.000000686 0.000001344 -0.000000146 17 6 -0.000001089 0.000000110 0.000001109 18 6 0.000000325 0.000002139 0.000001523 19 6 -0.000000612 0.000002748 -0.000000128 20 6 -0.000001619 -0.000000667 0.000001757 21 6 -0.000000396 -0.000000185 -0.000001415 22 6 0.000001022 -0.000000850 0.000001372 23 6 0.000001563 -0.000001358 -0.000001749 24 6 0.000000460 -0.000000329 -0.000000570 25 6 0.000000251 -0.000001401 -0.000000105 26 6 0.000000555 -0.000002877 -0.000001328 27 6 -0.000000233 -0.000001976 0.000001529 28 6 0.000000185 -0.000002720 0.000000074 29 6 0.000000391 -0.000001292 0.000001147 30 6 0.000000149 -0.000002243 0.000000272 31 6 0.000001051 -0.000004990 0.000000095 32 1 -0.000000302 0.000002921 -0.000000582 33 1 -0.000000514 0.000002150 0.000000650 34 1 -0.000000116 0.000001214 -0.000000606 35 1 -0.000000254 0.000000166 0.000001327 36 1 -0.000000195 -0.000000032 0.000000521 37 1 0.000000449 -0.000000683 -0.000001204 38 1 0.000000734 -0.000001635 -0.000000589 39 1 0.000000671 -0.000002841 -0.000000474 40 1 0.000000116 -0.000002800 0.000001162 41 1 0.000000132 -0.000001518 0.000000703 42 1 -0.000000690 0.000001083 -0.000000048 43 1 0.000000047 0.000001299 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005188 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002839 RMS 0.000000604 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 2.35D-10 DEPred=-1.30D-10 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00174 0.00248 0.00589 0.00815 Eigenvalues --- 0.01223 0.01456 0.01582 0.01649 0.01753 Eigenvalues --- 0.01803 0.01889 0.01922 0.01977 0.02096 Eigenvalues --- 0.02105 0.02143 0.02150 0.02167 0.02184 Eigenvalues --- 0.02198 0.02209 0.02230 0.02258 0.02381 Eigenvalues --- 0.02472 0.02505 0.02552 0.02601 0.02654 Eigenvalues --- 0.03038 0.03485 0.04691 0.05129 0.05523 Eigenvalues --- 0.05652 0.05914 0.06718 0.06940 0.07168 Eigenvalues --- 0.07996 0.08328 0.08966 0.09577 0.11940 Eigenvalues --- 0.13040 0.13477 0.15643 0.15777 0.15969 Eigenvalues --- 0.15993 0.16003 0.16006 0.16017 0.16089 Eigenvalues --- 0.16386 0.16709 0.17963 0.19209 0.20870 Eigenvalues --- 0.21859 0.22232 0.22771 0.22829 0.23568 Eigenvalues --- 0.23906 0.24181 0.24362 0.24648 0.24995 Eigenvalues --- 0.25088 0.25730 0.26207 0.27428 0.28520 Eigenvalues --- 0.29783 0.29974 0.30950 0.31406 0.32592 Eigenvalues --- 0.33239 0.33556 0.34319 0.34774 0.34926 Eigenvalues --- 0.34986 0.35071 0.35254 0.35297 0.35410 Eigenvalues --- 0.35430 0.35457 0.35550 0.35736 0.35957 Eigenvalues --- 0.36069 0.36306 0.37217 0.40023 0.42039 Eigenvalues --- 0.42498 0.43448 0.45299 0.45786 0.46260 Eigenvalues --- 0.46554 0.47166 0.47861 0.49137 0.49663 Eigenvalues --- 0.50225 0.50978 0.51870 0.52660 0.52886 Eigenvalues --- 0.54843 0.55577 0.56704 0.58681 0.60567 Eigenvalues --- 0.64360 0.66916 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.12981167D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52948 0.47052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011091 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 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00001 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00001 2.56061 R8 2.49767 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60353 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94466 0.00000 0.00000 0.00001 0.00001 2.94467 R22 2.77947 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78371 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51583 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55334 -0.00000 -0.00000 -0.00000 -0.00001 1.55333 A2 1.87040 0.00000 -0.00000 0.00000 0.00000 1.87040 A3 1.79463 -0.00000 -0.00000 -0.00000 -0.00001 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A7 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27428 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00001 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21662 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00001 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 -0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 -0.00000 -0.00000 -0.00001 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97915 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0.00001 3.14147 A77 3.14161 -0.00000 -0.00000 -0.00000 -0.00001 3.14161 D1 0.00928 -0.00000 -0.00001 -0.00001 -0.00002 0.00927 D2 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D3 -0.01048 0.00000 0.00000 0.00001 0.00001 -0.01047 D4 3.12690 0.00000 -0.00002 0.00000 -0.00002 3.12688 D5 -0.89310 0.00000 -0.00002 0.00000 -0.00002 -0.89311 D6 1.65303 -0.00000 -0.00001 0.00000 -0.00001 1.65302 D7 2.87286 0.00000 -0.00002 0.00000 -0.00001 2.87285 D8 -0.00702 -0.00000 -0.00000 -0.00000 -0.00001 -0.00702 D9 3.13432 0.00000 0.00000 0.00000 0.00001 3.13433 D10 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00593 D11 -3.12956 0.00000 0.00000 0.00001 0.00001 -3.12955 D12 -0.00105 -0.00000 -0.00001 -0.00001 -0.00001 -0.00107 D13 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D14 0.00510 0.00000 0.00000 0.00001 0.00001 0.00511 D15 -3.13625 0.00000 0.00000 -0.00000 0.00000 -3.13625 D16 -0.00328 0.00000 0.00001 0.00001 0.00001 -0.00327 D17 3.13253 0.00000 0.00000 -0.00000 0.00000 3.13253 D18 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0.00712 0.00000 0.00001 -0.00000 0.00001 0.00713 D92 -3.12557 0.00000 0.00002 0.00000 0.00003 -3.12554 D93 3.13508 0.00000 -0.00001 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 -0.00001 0.00000 -0.00001 -0.00563 D96 3.13736 -0.00000 -0.00001 -0.00000 -0.00001 3.13735 D97 -0.00367 -0.00000 -0.00001 -0.00000 -0.00001 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12914 -0.00000 -0.00002 -0.00000 -0.00002 3.12912 D100 -0.00811 -0.00000 -0.00001 -0.00000 -0.00001 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00001 0.00000 0.00001 -3.14049 D103 3.13593 -0.00000 -0.00001 -0.00000 -0.00001 3.13593 D104 -0.00322 0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00001 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000644 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-3.158975D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612513 5.315354 7.281433 2 9 0 -1.115671 7.945778 3.831364 3 9 0 3.888847 9.618391 3.864486 4 8 0 3.105103 5.629130 4.901137 5 1 0 3.257167 5.388172 3.965634 6 7 0 5.277037 7.434526 0.956561 7 7 0 4.369526 6.034432 2.467818 8 7 0 4.958078 7.079235 3.088884 9 7 0 2.047211 7.544766 8.477737 10 7 0 -0.367751 9.397644 15.460559 11 6 0 4.583845 6.293986 1.190478 12 6 0 5.490504 7.902989 2.173887 13 6 0 4.934249 7.174481 4.540273 14 6 0 3.530665 6.931668 5.060430 15 6 0 2.415898 8.011406 4.920376 16 6 0 1.057800 7.521377 4.582107 17 6 0 0.114233 8.377766 4.147383 18 6 0 0.348394 9.808767 4.259094 19 6 0 1.637486 10.186835 4.203001 20 6 0 2.661764 9.350704 4.358440 21 6 0 3.062556 7.583975 6.292787 22 6 0 2.279410 6.924842 7.358519 23 6 0 0.980535 5.534055 8.859941 24 6 0 1.311188 6.769195 9.346580 25 6 0 0.950140 7.317846 10.667415 26 6 0 0.332398 6.522229 11.641471 27 6 0 -0.010195 7.052497 12.874992 28 6 0 0.268341 8.396470 13.151354 29 6 0 0.890118 9.200398 12.190031 30 6 0 1.227028 8.659673 10.958170 31 6 0 -0.084010 8.951160 14.430554 32 1 0 4.227309 5.638170 0.409548 33 1 0 6.007518 8.813896 2.438657 34 1 0 0.825969 6.470175 4.700510 35 1 0 -0.477055 10.446090 4.570766 36 1 0 3.689888 8.376079 6.689435 37 1 0 0.405229 4.750888 9.331435 38 1 0 0.122441 5.476890 11.442743 39 1 0 -0.487446 6.433551 13.626232 40 1 0 1.104078 10.240010 12.411370 41 1 0 1.708308 9.272536 10.205438 42 1 0 5.317379 8.152134 4.821918 43 1 0 5.576974 6.395834 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124948 0.000000 3 F 5.947549 5.276735 0.000000 4 O 2.827028 4.932160 4.195605 0.000000 5 H 3.701987 5.067651 4.278318 0.977931 0.000000 6 N 7.610757 7.027986 3.892604 4.851436 4.161966 7 N 5.593665 5.966564 3.876402 2.772017 1.974450 8 N 5.646374 6.180016 2.862189 2.969946 2.553720 9 N 2.567174 5.635017 5.382716 4.192955 5.145286 10 N 9.353322 11.743316 12.354605 11.737283 12.702330 11 C 6.847354 6.495166 4.322616 4.049407 3.206566 12 C 6.915323 6.811065 2.892410 4.277670 3.810835 13 C 4.690867 6.139950 2.742671 2.421592 2.516688 14 C 3.350317 4.911971 2.962610 1.379522 1.912004 15 C 3.672698 3.696246 2.422165 2.480043 2.915583 16 C 3.529958 2.338313 3.595452 2.806035 3.125351 17 C 4.630927 1.341323 3.983327 4.131398 4.341513 18 C 5.560871 2.407731 3.567460 5.047874 5.299881 19 C 5.762698 3.569360 2.346561 4.838798 5.070195 20 C 5.092039 4.064560 1.349585 3.786975 4.026222 21 C 2.868220 4.862827 3.273873 2.399984 3.205475 22 C 1.743887 5.000971 4.696143 2.898166 3.850848 23 C 1.714327 5.957942 7.077757 4.493881 5.399868 24 C 2.543478 6.139349 6.694445 4.927458 5.886309 25 C 3.989183 7.168924 7.759403 6.383227 7.345738 26 C 4.701614 8.069769 9.094836 7.342862 8.292094 27 C 6.077726 9.154630 10.147688 8.678331 9.634433 28 C 6.764321 9.432965 10.042264 9.152675 10.117330 29 C 6.301568 8.687036 8.858995 8.413566 9.368922 30 C 4.985123 7.535864 7.637065 7.028442 7.982464 31 C 8.198000 10.696633 11.307987 10.583766 11.548718 32 H 7.359631 6.751394 5.281412 4.629665 3.694513 33 H 7.416761 7.309794 2.677493 4.962918 4.650987 34 H 2.934864 2.588974 4.471176 2.437634 2.760706 35 H 6.167533 2.684419 4.499447 6.011997 6.316101 36 H 3.746196 5.607774 3.092452 3.329521 4.066193 37 H 2.445131 6.539972 8.106523 5.261955 6.109951 38 H 4.422998 8.097001 9.421667 7.191110 8.108115 39 H 6.776184 9.930808 11.161847 9.469994 10.413553 40 H 7.129305 9.154632 9.010581 9.037030 9.975298 41 H 4.921205 7.096757 6.714316 6.584911 7.511484 42 H 5.274710 6.512136 2.259931 3.356485 3.552068 43 H 4.719449 6.961879 3.799329 2.588716 2.717674 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186087 6.617658 6.142443 0.000000 10 N 15.687046 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420318 12 C 1.321707 2.198747 1.341368 7.191879 14.597561 13 C 3.609449 2.431809 1.454707 4.896501 12.341243 14 C 4.488254 2.868860 2.438499 3.775515 11.377230 15 C 4.922473 3.706769 3.268943 3.606730 10.989350 16 C 5.563640 4.201042 4.199688 4.019380 11.130736 17 C 6.142116 5.140007 5.125372 4.814796 11.369275 18 C 6.390248 5.798602 5.483514 5.080219 11.231861 19 C 5.600082 5.264728 4.682389 5.042001 11.461955 20 C 4.699380 4.181933 3.470505 4.539570 11.508136 21 C 5.779409 4.328931 3.756696 2.409662 9.955121 22 C 7.087356 5.392623 5.042706 1.300335 8.874979 23 C 9.194299 7.252233 7.177293 2.307994 7.766167 24 C 9.303926 7.563774 7.249462 1.377726 6.863550 25 C 10.631854 8.976232 8.576400 2.459623 5.388564 26 C 11.808854 10.034553 9.739297 3.741039 4.831527 27 C 13.044147 11.337006 10.975080 4.879662 3.508947 28 C 13.218371 11.684900 11.179536 5.072718 2.596034 29 C 12.188282 10.800512 10.192081 4.226240 3.509628 30 C 10.859822 9.426201 8.851225 2.840468 4.833159 31 C 14.580449 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179652 33 H 2.152412 3.226343 2.129124 7.332477 14.510505 34 H 5.895687 4.210889 4.476898 4.112618 11.214887 35 H 7.432467 6.882911 6.562954 5.482155 10.940694 36 H 6.022575 4.875169 4.031635 2.566612 9.718058 37 H 10.053603 8.029470 8.069639 3.351218 7.730200 38 H 11.847456 9.944740 9.784572 4.095376 5.635197 39 H 13.955350 12.176194 11.878819 5.845193 3.487826 40 H 12.509875 11.279373 10.571308 4.860792 3.489042 41 H 10.082451 8.799895 8.125079 2.466777 5.651723 42 H 3.931612 3.305280 2.069690 4.942460 12.126528 43 H 4.146900 2.792807 2.085985 5.114038 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481262 2.537701 0.000000 14 C 4.061078 3.621680 1.516433 0.000000 15 C 4.643454 4.124095 2.680861 1.558254 0.000000 16 C 5.044069 5.059053 3.892165 2.586815 1.482898 17 C 5.750031 5.746685 4.983453 3.820583 2.455483 18 C 6.301519 5.866973 5.296092 4.364251 2.818221 19 C 5.736777 4.917215 4.478468 3.862049 2.419306 20 C 4.803531 3.856154 3.151697 2.664491 1.473072 21 C 5.478316 4.791872 2.596579 1.470828 1.576190 22 C 6.614615 6.176432 3.879820 2.616658 2.672788 23 C 8.507762 8.405652 6.081314 4.784639 4.870083 24 C 8.801029 8.378526 6.032529 4.829447 4.728082 25 C 10.201197 9.648695 7.309961 6.184377 5.971426 26 C 11.284952 10.869577 8.487018 7.328482 7.192478 27 C 12.578093 12.062118 9.691746 8.580191 8.371461 28 C 12.888233 12.166317 9.869886 8.845984 8.515237 29 C 11.961648 11.098197 8.886964 7.934156 7.522606 30 C 10.595872 9.793540 7.559013 6.563237 6.187779 31 C 14.288074 13.505545 11.231970 10.244190 9.878064 32 H 1.080307 3.136552 4.463508 4.877413 5.409347 33 H 3.151943 1.080352 2.873392 4.068327 4.438767 34 H 5.145192 5.494967 4.171293 2.767290 2.225221 35 H 7.367430 6.915501 6.323493 5.352827 3.797248 36 H 5.947504 4.884281 2.758834 2.182964 2.210341 37 H 9.279933 9.328786 7.024319 5.724127 5.842192 38 H 11.210740 10.982429 8.583670 7.380127 7.363762 39 H 13.430765 13.001975 10.606526 9.474508 9.311872 40 H 12.393075 11.380178 9.274796 8.418418 7.924805 41 H 9.920180 8.982565 6.848548 5.939002 5.479326 42 H 4.144652 2.665354 1.087160 2.176873 2.906560 43 H 3.899534 3.168865 1.093435 2.117681 3.550218 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753983 2.365613 1.344560 0.000000 20 C 2.443188 2.735154 2.360376 1.331323 0.000000 21 C 2.636170 3.731685 4.056141 3.629450 2.650219 22 C 3.091384 4.136469 4.653201 4.583662 3.877045 23 C 4.717551 5.571838 6.311938 6.615666 6.136518 24 C 4.830134 5.572420 6.004039 6.184104 5.776659 25 C 6.089662 6.658302 6.901692 7.105785 6.845825 26 C 7.166528 7.723469 8.080908 8.394249 8.152837 27 C 8.374510 8.828533 9.053138 9.367089 9.216983 28 C 8.649915 9.005309 9.004070 9.227837 9.162661 29 C 7.792801 8.121756 7.972662 8.082343 8.030887 30 C 6.479084 6.906852 6.853468 6.937795 6.789140 31 C 10.016981 10.301053 10.216705 10.444772 10.447314 32 H 5.567990 6.196304 6.874509 6.464351 5.641595 33 H 5.546593 6.151484 6.027391 4.908671 3.894586 34 H 1.082955 2.109839 3.401341 3.836618 3.432871 35 H 3.303007 2.192451 1.088433 2.161885 3.331237 36 H 3.478396 4.387179 4.373183 3.697775 2.727722 37 H 5.536929 6.333508 7.163380 7.574220 7.140094 38 H 7.219636 7.850951 8.391723 8.768854 8.464156 39 H 9.239446 9.694874 9.991696 10.363386 10.213681 40 H 8.287971 8.528847 8.198574 8.225853 8.250268 41 H 5.925501 6.327853 6.123391 6.072084 5.924742 42 H 4.312700 5.251536 5.268018 4.250256 2.950199 43 H 4.672539 5.867710 6.283112 5.519454 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889379 2.423970 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405434 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485600 1.400608 31 C 8.831383 7.726926 6.621298 5.705641 4.230650 32 H 6.305181 7.330623 9.053261 9.468554 10.898852 33 H 5.003981 6.455414 8.789813 8.599751 9.773827 34 H 2.962806 3.063368 4.266273 4.680900 6.028094 35 H 4.866817 5.269617 6.682042 6.286953 6.999423 36 H 1.085497 2.131482 4.486513 3.911613 4.944735 37 H 4.931648 3.482962 1.080108 2.212364 2.944663 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067701 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406482 41 H 4.471472 3.734002 4.039338 2.676202 2.146870 42 H 2.751452 4.143652 6.478286 6.199569 7.344294 43 H 3.083855 4.111743 6.089258 6.130086 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415766 2.790688 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920905 13.241755 13.624803 12.751710 11.375614 33 H 11.052172 12.175077 12.160356 11.019368 9.770311 34 H 6.958682 8.237745 8.685523 7.971898 6.641766 35 H 8.126916 8.983018 8.853420 7.840543 6.847928 36 H 6.263558 7.328275 7.311894 6.226940 4.936416 37 H 2.911909 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403678 39 H 2.149253 1.084078 2.156333 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150436 41 H 3.394040 3.874061 3.394027 2.147848 1.083438 42 H 8.603077 9.718244 9.743305 8.659596 7.392034 43 H 8.494876 9.710508 9.964013 9.061170 7.747543 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451065 4.167933 0.000000 34 H 10.082515 5.538384 6.120250 0.000000 35 H 9.980217 7.909670 7.018521 4.186001 0.000000 36 H 8.631219 6.871822 4.861297 3.973704 5.112448 37 H 6.624398 9.746570 9.767501 4.957665 7.475140 38 H 4.586958 11.773162 11.262473 6.851224 8.501554 39 H 2.673583 14.054974 13.153420 9.021913 9.904648 40 H 2.673909 13.227820 11.204130 8.587570 8.001095 41 H 4.600792 10.747718 8.889119 6.239870 6.156507 42 H 11.051666 5.193965 2.567908 4.797550 6.237049 43 H 11.325495 4.806530 3.519918 4.758669 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559781 0.000000 38 H 6.612557 2.250482 0.000000 39 H 8.327226 4.698245 2.460648 0.000000 40 H 6.549900 6.332838 4.958746 4.300926 0.000000 41 H 4.134316 4.786146 4.295675 4.958125 2.483392 42 H 2.487267 7.485549 8.830608 10.684825 8.928097 43 H 3.236237 6.968629 8.521835 10.577396 9.502980 41 42 43 41 H 0.000000 42 H 6.577460 0.000000 43 H 7.124329 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328273097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000126 0.000095 -0.000066 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2971 863. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3297 2696. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000520 -0.000000033 -0.000000687 2 9 -0.000000557 0.000001013 0.000000439 3 9 -0.000000612 0.000001434 0.000000962 4 8 -0.000000204 0.000000598 -0.000000592 5 1 -0.000000111 0.000001447 -0.000001123 6 7 -0.000000654 0.000002479 -0.000000607 7 7 -0.000000238 0.000002605 -0.000000817 8 7 -0.000000305 0.000001443 -0.000000935 9 7 0.000000266 -0.000000740 0.000000033 10 7 0.000000453 -0.000003840 0.000000945 11 6 0.000000164 0.000002541 -0.000001090 12 6 -0.000000581 0.000002195 0.000000544 13 6 0.000000007 0.000001181 -0.000000105 14 6 0.000000035 0.000001255 -0.000000499 15 6 -0.000000223 0.000000438 0.000000141 16 6 -0.000000203 0.000000942 0.000000150 17 6 0.000000261 0.000001209 0.000000365 18 6 -0.000000736 0.000001063 0.000000922 19 6 -0.000000194 0.000000496 0.000001530 20 6 0.000000324 0.000001641 0.000000268 21 6 0.000000031 0.000000439 0.000000166 22 6 -0.000000398 -0.000000045 -0.000000765 23 6 -0.000000188 -0.000000826 -0.000000585 24 6 0.000000320 -0.000001348 -0.000000260 25 6 0.000000275 -0.000001627 -0.000000027 26 6 0.000000363 -0.000002192 -0.000000122 27 6 0.000000452 -0.000002893 -0.000000213 28 6 0.000000388 -0.000002805 0.000000425 29 6 0.000000283 -0.000002289 0.000000795 30 6 0.000000230 -0.000001714 0.000000488 31 6 0.000000530 -0.000003204 0.000000708 32 1 -0.000000377 0.000002963 -0.000000980 33 1 -0.000000361 0.000002060 0.000000168 34 1 -0.000000049 0.000000830 -0.000000345 35 1 -0.000000289 0.000000971 0.000001437 36 1 -0.000000002 0.000000156 0.000000091 37 1 0.000000319 -0.000001189 -0.000001152 38 1 0.000000389 -0.000002053 -0.000000751 39 1 0.000000510 -0.000003065 -0.000000347 40 1 0.000000272 -0.000002375 0.000001172 41 1 0.000000122 -0.000001405 0.000000842 42 1 -0.000000093 0.000001120 0.000000028 43 1 -0.000000143 0.000001123 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003840 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000137 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 29 51 53 54 DE= -2.94D-10 DEPred=-3.16D-10 R= 9.31D-01 Trust test= 9.31D-01 RLast= 4.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00172 0.00262 0.00620 0.00870 Eigenvalues --- 0.01157 0.01499 0.01570 0.01723 0.01760 Eigenvalues --- 0.01798 0.01879 0.01917 0.02007 0.02095 Eigenvalues --- 0.02105 0.02144 0.02152 0.02169 0.02186 Eigenvalues --- 0.02200 0.02210 0.02241 0.02252 0.02368 Eigenvalues --- 0.02445 0.02508 0.02560 0.02602 0.02629 Eigenvalues --- 0.03111 0.03470 0.04848 0.05118 0.05599 Eigenvalues --- 0.05734 0.05906 0.06712 0.06741 0.07228 Eigenvalues --- 0.08046 0.08170 0.09104 0.10454 0.12309 Eigenvalues --- 0.12982 0.13914 0.15622 0.15825 0.15932 Eigenvalues --- 0.15987 0.15996 0.16005 0.16007 0.16105 Eigenvalues --- 0.16393 0.16827 0.17964 0.19587 0.20905 Eigenvalues --- 0.21951 0.22277 0.22808 0.22894 0.23775 Eigenvalues --- 0.23883 0.24336 0.24351 0.24626 0.24992 Eigenvalues --- 0.25202 0.25648 0.26271 0.27342 0.28548 Eigenvalues --- 0.28886 0.29789 0.31078 0.31367 0.31951 Eigenvalues --- 0.32679 0.33346 0.34349 0.34884 0.34924 Eigenvalues --- 0.35027 0.35084 0.35256 0.35300 0.35405 Eigenvalues --- 0.35433 0.35459 0.35554 0.35732 0.35959 Eigenvalues --- 0.36064 0.36207 0.36932 0.39919 0.42072 Eigenvalues --- 0.42501 0.43396 0.44841 0.45763 0.46309 Eigenvalues --- 0.46477 0.47629 0.48000 0.48987 0.49514 Eigenvalues --- 0.50699 0.51180 0.51552 0.52672 0.53010 Eigenvalues --- 0.54635 0.55405 0.56770 0.58659 0.60314 Eigenvalues --- 0.64412 0.66945 1.29624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.81879273D-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=F Rises=F RFO-DIIS coefs: 0.88736 0.11264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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-0.00096 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000020 0.000004 NO Predicted change in Energy=-1.879984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612533 5.315348 7.281440 2 9 0 -1.115677 7.945759 3.831393 3 9 0 3.888837 9.618391 3.864476 4 8 0 3.105115 5.629126 4.901140 5 1 0 3.257165 5.388172 3.965634 6 7 0 5.277040 7.434534 0.956554 7 7 0 4.369514 6.034446 2.467807 8 7 0 4.958076 7.079240 3.088876 9 7 0 2.047215 7.544766 8.477737 10 7 0 -0.367766 9.397656 15.460548 11 6 0 4.583838 6.294000 1.190467 12 6 0 5.490510 7.902992 2.173882 13 6 0 4.934252 7.174485 4.540267 14 6 0 3.530671 6.931667 5.060429 15 6 0 2.415901 8.011399 4.920377 16 6 0 1.057802 7.521366 4.582116 17 6 0 0.114230 8.377752 4.147401 18 6 0 0.348385 9.808754 4.259114 19 6 0 1.637476 10.186824 4.203015 20 6 0 2.661760 9.350699 4.358441 21 6 0 3.062564 7.583974 6.292788 22 6 0 2.279418 6.924840 7.358520 23 6 0 0.980547 5.534051 8.859945 24 6 0 1.311194 6.769193 9.346581 25 6 0 0.950141 7.317848 10.667413 26 6 0 0.332370 6.522240 11.641458 27 6 0 -0.010227 7.052510 12.874978 28 6 0 0.268335 8.396476 13.151348 29 6 0 0.890140 9.200395 12.190036 30 6 0 1.227053 8.659667 10.958176 31 6 0 -0.084020 8.951169 14.430545 32 1 0 4.227296 5.638190 0.409536 33 1 0 6.007534 8.813893 2.438654 34 1 0 0.825977 6.470163 4.700519 35 1 0 -0.477063 10.446074 4.570797 36 1 0 3.689895 8.376080 6.689433 37 1 0 0.405246 4.750881 9.331440 38 1 0 0.122390 5.476907 11.442723 39 1 0 -0.487500 6.433571 13.626209 40 1 0 1.104119 10.240001 12.411381 41 1 0 1.708355 9.272523 10.205453 42 1 0 5.317380 8.152140 4.821909 43 1 0 5.576981 6.395841 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947553 5.276737 0.000000 4 O 2.827028 4.932163 4.195609 0.000000 5 H 3.701984 5.067644 4.278317 0.977931 0.000000 6 N 7.610765 7.028007 3.892603 4.851445 4.161978 7 N 5.593667 5.966558 3.876390 2.772021 1.974457 8 N 5.646377 6.180021 2.862187 2.969949 2.553726 9 N 2.567173 5.634997 5.382719 4.192955 5.145284 10 N 9.353322 11.743279 12.354605 11.737283 12.702328 11 C 6.847362 6.495173 4.322607 4.049416 3.206577 12 C 6.915328 6.811085 2.892414 4.277676 3.810843 13 C 4.690868 6.139952 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962613 1.379523 1.912004 15 C 3.672698 3.696247 2.422166 2.480043 2.915575 16 C 3.529956 2.338313 3.595453 2.806036 3.125342 17 C 4.630921 1.341323 3.983327 4.131400 4.341505 18 C 5.560865 2.407732 3.567461 5.047876 5.299875 19 C 5.762690 3.569359 2.346561 4.838797 5.070188 20 C 5.092039 4.064562 1.349584 3.786977 4.026217 21 C 2.868220 4.862823 3.273878 2.399984 3.205473 22 C 1.743887 5.000957 4.696147 2.898166 3.850846 23 C 1.714327 5.957921 7.077761 4.493881 5.399866 24 C 2.543478 6.139325 6.694449 4.927459 5.886307 25 C 3.989183 7.168894 7.759406 6.383228 7.345736 26 C 4.701613 8.069719 9.094837 7.342864 8.292093 27 C 6.077726 9.154580 10.147689 8.678333 9.634432 28 C 6.764321 9.432931 10.042265 9.152676 10.117328 29 C 6.301568 8.687020 8.858998 8.413565 9.368919 30 C 4.985124 7.535853 7.637069 7.028441 7.982461 31 C 8.198000 10.696597 11.307988 10.583767 11.548715 32 H 7.359638 6.751396 5.281399 4.629674 3.694523 33 H 7.416767 7.309823 2.677511 4.962924 4.650996 34 H 2.934863 2.588974 4.471177 2.437634 2.760694 35 H 6.167523 2.684421 4.499447 6.011997 6.316094 36 H 3.746196 5.607770 3.092458 3.329522 4.066193 37 H 2.445131 6.539952 8.106525 5.261954 6.109947 38 H 4.422997 8.096937 9.421669 7.191114 8.108116 39 H 6.776183 9.930747 11.161847 9.469997 10.413553 40 H 7.129305 9.154629 9.010584 9.037028 9.975294 41 H 4.921206 7.096767 6.714321 6.584908 7.511480 42 H 5.274711 6.512138 2.259936 3.356486 3.552071 43 H 4.719449 6.961880 3.799333 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617658 6.142447 0.000000 10 N 15.687050 14.232510 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420320 12 C 1.321707 2.198746 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454708 4.896505 12.341249 14 C 4.488260 2.868860 2.438501 3.775516 11.377231 15 C 4.922477 3.706757 3.268940 3.606728 10.989346 16 C 5.563651 4.201032 4.199688 4.019371 11.130723 17 C 6.142131 5.139997 5.125374 4.814780 11.369249 18 C 6.390263 5.798592 5.483517 5.080201 11.231829 19 C 5.600093 5.264715 4.682389 5.041984 11.461930 20 C 4.699384 4.181920 3.470502 4.539566 11.508128 21 C 5.779414 4.328930 3.756697 2.409663 9.955121 22 C 7.087362 5.392623 5.042709 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766167 24 C 9.303933 7.563776 7.249465 1.377726 6.863550 25 C 10.631860 8.976234 8.576403 2.459623 5.388564 26 C 11.808863 10.034559 9.739306 3.741041 4.831527 27 C 13.044155 11.337010 10.975087 4.879663 3.508948 28 C 13.218376 11.684901 11.179540 5.072717 2.596034 29 C 12.188285 10.800511 10.192081 4.226239 3.509628 30 C 10.859825 9.426199 8.851224 2.840467 4.833159 31 C 14.580453 13.093829 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179652 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895698 4.210880 4.476897 4.112611 11.214877 35 H 7.432484 6.882902 6.562956 5.482129 10.940649 36 H 6.022578 4.875168 4.031635 2.566615 9.718060 37 H 10.053611 8.029472 8.069642 3.351218 7.730203 38 H 11.847467 9.944749 9.784584 4.095380 5.635197 39 H 13.955358 12.176200 11.878829 5.845195 3.487827 40 H 12.509875 11.279369 10.571305 4.860790 3.489042 41 H 10.082453 8.799891 8.125075 2.466774 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126534 43 H 4.146899 2.792816 2.085987 5.114045 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643451 4.124100 2.680858 1.558252 0.000000 16 C 5.044070 5.059064 3.892164 2.586815 1.482898 17 C 5.750033 5.746700 4.983454 3.820583 2.455484 18 C 6.301520 5.866990 5.296093 4.364251 2.818222 19 C 5.736774 4.917229 4.478466 3.862046 2.419303 20 C 4.803525 3.856161 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879823 2.616659 2.672785 23 C 8.507768 8.405658 6.081318 4.784640 4.870082 24 C 8.801034 8.378532 6.032534 4.829448 4.728079 25 C 10.201202 9.648700 7.309967 6.184378 5.971423 26 C 11.284959 10.869586 8.487029 7.328486 7.192471 27 C 12.578098 12.062126 9.691757 8.580194 8.371454 28 C 12.888236 12.166322 9.869892 8.845986 8.515234 29 C 11.961649 11.098198 8.886964 7.934156 7.522606 30 C 10.595873 9.793541 7.559012 6.563236 6.187781 31 C 14.288076 13.505549 11.231976 10.244191 9.878060 32 H 1.080307 3.136551 4.463511 4.877415 5.409340 33 H 3.151942 1.080351 2.873390 4.068333 4.438780 34 H 5.145194 5.494976 4.171292 2.767290 2.225221 35 H 7.367433 6.915518 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758835 2.182964 2.210342 37 H 9.279940 9.328791 7.024322 5.724128 5.842191 38 H 11.210750 10.982441 8.583688 7.380134 7.363752 39 H 13.430772 13.001985 10.606541 9.474512 9.311863 40 H 12.393073 11.380177 9.274791 8.418416 7.924808 41 H 9.920180 8.982563 6.848541 5.938999 5.479332 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168860 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056137 3.629443 2.650219 22 C 3.091377 4.136458 4.653189 4.583650 3.877042 23 C 4.717543 5.571824 6.311922 6.615652 6.136515 24 C 4.830124 5.572402 6.004019 6.184087 5.776655 25 C 6.089651 6.658281 6.901668 7.105765 6.845820 26 C 7.166507 7.723433 8.080869 8.394220 8.152827 27 C 8.374489 8.828497 9.053098 9.367059 9.216973 28 C 8.649902 9.005285 9.004041 9.227814 9.162654 29 C 7.792798 8.121747 7.972648 8.082330 8.030885 30 C 6.479083 6.906846 6.853458 6.937785 6.789140 31 C 10.016968 10.301028 10.216674 10.444748 10.447307 32 H 5.567986 6.196301 6.874504 6.464342 5.641585 33 H 5.546611 6.151509 6.027420 4.908698 3.894604 34 H 1.082955 2.109839 3.401342 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727722 37 H 5.536921 6.333494 7.163365 7.574207 7.140091 38 H 7.219608 7.850904 8.391675 8.768819 8.464143 39 H 9.239420 9.694830 9.991648 10.363350 10.213668 40 H 8.287974 8.528847 8.198570 8.225847 8.250269 41 H 5.925512 6.327863 6.123398 6.072086 5.924748 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475119 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230649 32 H 6.305182 7.330626 9.053267 9.468558 10.898855 33 H 5.003988 6.455421 8.789820 8.599759 9.773835 34 H 2.962805 3.063363 4.266266 4.680892 6.028085 35 H 4.866809 5.269599 6.682020 6.286925 6.999388 36 H 1.085497 2.131483 4.486515 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840453 2.722212 2.734423 2.162254 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951775 6.156543 5.896943 4.634909 3.406481 41 H 4.471469 3.734000 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478291 6.199574 7.344299 43 H 3.083855 4.111747 6.089264 6.130094 7.404851 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920909 13.241758 13.624804 12.751710 11.375614 33 H 11.052184 12.175088 12.160364 11.019372 9.770314 34 H 6.958664 8.237727 8.685514 7.971898 6.641767 35 H 8.126863 8.982964 8.853379 7.840521 6.847910 36 H 6.263566 7.328281 7.311897 6.226938 4.936414 37 H 2.911908 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603090 9.718256 9.743311 8.659595 7.392032 43 H 8.494895 9.710526 9.964023 9.061171 7.747541 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082505 5.538383 6.120264 0.000000 35 H 9.980173 7.909667 7.018549 4.186002 0.000000 36 H 8.631221 6.871822 4.861301 3.973704 5.112439 37 H 6.624401 9.746576 9.767507 4.957658 7.475120 38 H 4.586958 11.773168 11.262489 6.851198 8.501490 39 H 2.673585 14.054977 13.153433 9.021890 9.904584 40 H 2.673909 13.227818 11.204130 8.587575 8.001085 41 H 4.600791 10.747718 8.889119 6.239881 6.156510 42 H 11.051672 5.193964 2.567905 4.797550 6.237048 43 H 11.325505 4.806537 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612568 2.250475 0.000000 39 H 8.327235 4.698243 2.460647 0.000000 40 H 6.549895 6.332843 4.958746 4.300927 0.000000 41 H 4.134309 4.786151 4.295675 4.958125 2.483391 42 H 2.487268 7.485552 8.830627 10.684841 8.928091 43 H 3.236237 6.968633 8.521863 10.577420 9.502974 41 42 43 41 H 0.000000 42 H 6.577451 0.000000 43 H 7.124318 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331800740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000036 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000128 -0.000000146 -0.000000949 2 9 -0.000000165 0.000001135 0.000000318 3 9 -0.000000311 0.000001386 0.000000744 4 8 -0.000000046 0.000001005 -0.000001002 5 1 -0.000000075 0.000001293 -0.000001027 6 7 -0.000000449 0.000002719 -0.000000233 7 7 -0.000000104 0.000002047 -0.000000904 8 7 -0.000000315 0.000001796 -0.000000345 9 7 0.000000175 -0.000000693 -0.000000044 10 7 0.000000498 -0.000003821 0.000000979 11 6 -0.000000533 0.000002338 -0.000000707 12 6 -0.000000201 0.000002391 0.000000073 13 6 -0.000000098 0.000001162 -0.000000400 14 6 0.000000046 0.000000878 -0.000000363 15 6 -0.000000270 0.000000805 0.000000194 16 6 -0.000000116 0.000000924 0.000000026 17 6 -0.000000328 0.000001157 0.000000551 18 6 -0.000000278 0.000000864 0.000001182 19 6 -0.000000423 0.000001277 0.000001003 20 6 -0.000000241 0.000001078 0.000000763 21 6 -0.000000163 0.000000314 -0.000000053 22 6 0.000000214 -0.000000213 -0.000000249 23 6 0.000000256 -0.000000951 -0.000000809 24 6 0.000000215 -0.000001079 -0.000000331 25 6 0.000000272 -0.000001712 -0.000000010 26 6 0.000000390 -0.000002156 -0.000000256 27 6 0.000000522 -0.000002440 -0.000000001 28 6 0.000000352 -0.000002773 0.000000585 29 6 0.000000153 -0.000002439 0.000000912 30 6 0.000000173 -0.000001671 0.000000568 31 6 0.000000521 -0.000003440 0.000000418 32 1 -0.000000318 0.000002862 -0.000001026 33 1 -0.000000392 0.000002204 0.000000258 34 1 -0.000000102 0.000000873 -0.000000382 35 1 -0.000000315 0.000000863 0.000001356 36 1 -0.000000076 0.000000192 0.000000230 37 1 0.000000291 -0.000001135 -0.000001078 38 1 0.000000490 -0.000002100 -0.000000770 39 1 0.000000592 -0.000003043 -0.000000328 40 1 0.000000188 -0.000002429 0.000001160 41 1 0.000000101 -0.000001417 0.000000706 42 1 -0.000000202 0.000001051 0.000000014 43 1 -0.000000056 0.000001042 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 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 0.000000323 RMS 0.000000073 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 55 DE= 2.50D-11 DEPred=-1.88D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00188 0.00289 0.00631 0.00743 Eigenvalues --- 0.01180 0.01544 0.01584 0.01680 0.01774 Eigenvalues --- 0.01800 0.01892 0.01909 0.01963 0.02097 Eigenvalues --- 0.02101 0.02143 0.02146 0.02155 0.02185 Eigenvalues --- 0.02199 0.02210 0.02234 0.02258 0.02389 Eigenvalues --- 0.02461 0.02502 0.02559 0.02572 0.02622 Eigenvalues --- 0.03029 0.03493 0.04647 0.05240 0.05650 Eigenvalues --- 0.05806 0.05909 0.06682 0.06854 0.07247 Eigenvalues --- 0.08028 0.08193 0.09087 0.09971 0.12132 Eigenvalues --- 0.13030 0.14192 0.15598 0.15821 0.15956 Eigenvalues --- 0.15988 0.16002 0.16005 0.16017 0.16099 Eigenvalues --- 0.16333 0.16854 0.17954 0.19543 0.20938 Eigenvalues --- 0.21980 0.22326 0.22860 0.22926 0.23784 Eigenvalues --- 0.23912 0.24294 0.24325 0.24610 0.24995 Eigenvalues --- 0.25201 0.25706 0.26206 0.27422 0.28739 Eigenvalues --- 0.29742 0.30461 0.30987 0.31479 0.32579 Eigenvalues --- 0.33120 0.33343 0.34321 0.34873 0.34965 Eigenvalues --- 0.35082 0.35185 0.35256 0.35307 0.35414 Eigenvalues --- 0.35444 0.35500 0.35554 0.35754 0.35972 Eigenvalues --- 0.36070 0.37061 0.37137 0.39819 0.42007 Eigenvalues --- 0.42502 0.43792 0.44898 0.45794 0.46242 Eigenvalues --- 0.46615 0.47734 0.48102 0.49015 0.49154 Eigenvalues --- 0.50490 0.51136 0.51831 0.52626 0.53540 Eigenvalues --- 0.54943 0.55437 0.56832 0.58667 0.60583 Eigenvalues --- 0.64409 0.68588 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.04944070D-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: 0.13791 0.86209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 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0.00000 -0.00000 -0.00096 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-2.316035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612520 5.315353 7.281435 2 9 0 -1.115674 7.945769 3.831384 3 9 0 3.888843 9.618390 3.864478 4 8 0 3.105109 5.629127 4.901139 5 1 0 3.257162 5.388172 3.965634 6 7 0 5.277042 7.434530 0.956557 7 7 0 4.369515 6.034442 2.467809 8 7 0 4.958077 7.079236 3.088879 9 7 0 2.047215 7.544765 8.477738 10 7 0 -0.367762 9.397650 15.460552 11 6 0 4.583840 6.293996 1.190470 12 6 0 5.490511 7.902988 2.173885 13 6 0 4.934251 7.174481 4.540269 14 6 0 3.530669 6.931666 5.060430 15 6 0 2.415902 8.011402 4.920377 16 6 0 1.057802 7.521371 4.582113 17 6 0 0.114232 8.377759 4.147395 18 6 0 0.348390 9.808761 4.259109 19 6 0 1.637482 10.186827 4.203012 20 6 0 2.661764 9.350700 4.358440 21 6 0 3.062562 7.583974 6.292787 22 6 0 2.279414 6.924841 7.358520 23 6 0 0.980536 5.534055 8.859941 24 6 0 1.311191 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332391 6.522232 11.641467 27 6 0 -0.010205 7.052502 12.874987 28 6 0 0.268337 8.396473 13.151350 29 6 0 0.890122 9.200399 12.190031 30 6 0 1.227034 8.659672 10.958170 31 6 0 -0.084017 8.951166 14.430548 32 1 0 4.227298 5.638186 0.409538 33 1 0 6.007535 8.813889 2.438657 34 1 0 0.825974 6.470168 4.700515 35 1 0 -0.477056 10.446082 4.570790 36 1 0 3.689894 8.376078 6.689434 37 1 0 0.405228 4.750888 9.331434 38 1 0 0.122429 5.476895 11.442738 39 1 0 -0.487462 6.433557 13.626225 40 1 0 1.104086 10.240010 12.411370 41 1 0 1.708320 9.272533 10.205441 42 1 0 5.317382 8.152135 4.821912 43 1 0 5.576978 6.395835 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701985 5.067645 4.278317 0.977931 0.000000 6 N 7.610764 7.028002 3.892602 4.851443 4.161976 7 N 5.593667 5.966558 3.876392 2.772021 1.974456 8 N 5.646377 6.180020 2.862188 2.969949 2.553725 9 N 2.567173 5.635004 5.382721 4.192955 5.145284 10 N 9.353321 11.743291 12.354608 11.737283 12.702328 11 C 6.847361 6.495171 4.322608 4.049415 3.206576 12 C 6.915327 6.811081 2.892413 4.277675 3.810841 13 C 4.690869 6.139951 2.742674 2.421592 2.516691 14 C 3.350318 4.911971 2.962613 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480043 2.915577 16 C 3.529953 2.338313 3.595453 2.806036 3.125343 17 C 4.630918 1.341323 3.983327 4.131399 4.341506 18 C 5.560863 2.407732 3.567461 5.047875 5.299876 19 C 5.762688 3.569358 2.346561 4.838796 5.070188 20 C 5.092037 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000960 4.696147 2.898166 3.850846 23 C 1.714327 5.957923 7.077761 4.493881 5.399866 24 C 2.543478 6.139332 6.694449 4.927458 5.886307 25 C 3.989183 7.168904 7.759407 6.383227 7.345737 26 C 4.701613 8.069742 9.094839 7.342862 8.292092 27 C 6.077725 9.154603 10.147691 8.678331 9.634431 28 C 6.764320 9.432941 10.042267 9.152675 10.117328 29 C 6.301567 8.687018 8.859000 8.413566 9.368920 30 C 4.985123 7.535849 7.637070 7.028442 7.982462 31 C 8.197999 10.696608 11.307990 10.583766 11.548715 32 H 7.359637 6.751394 5.281400 4.629673 3.694522 33 H 7.416766 7.309817 2.677507 4.962923 4.650994 34 H 2.934860 2.588974 4.471177 2.437634 2.760696 35 H 6.167521 2.684422 4.499447 6.011997 6.316095 36 H 3.746196 5.607771 3.092458 3.329521 4.066193 37 H 2.445131 6.539950 8.106525 5.261955 6.109948 38 H 4.422997 8.096971 9.421671 7.191110 8.108114 39 H 6.776183 9.930777 11.161850 9.469995 10.413551 40 H 7.129304 9.154618 9.010585 9.037030 9.975296 41 H 4.921206 7.096749 6.714321 6.584911 7.511482 42 H 5.274712 6.512138 2.259936 3.356486 3.552071 43 H 4.719451 6.961879 3.799333 2.588715 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142446 0.000000 10 N 15.687050 14.232510 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420320 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609450 2.431812 1.454708 4.896504 12.341248 14 C 4.488258 2.868860 2.438500 3.775516 11.377231 15 C 4.922476 3.706759 3.268941 3.606729 10.989347 16 C 5.563648 4.201034 4.199688 4.019376 11.130727 17 C 6.142128 5.139998 5.125373 4.814787 11.369257 18 C 6.390261 5.798593 5.483517 5.080208 11.231839 19 C 5.600090 5.264716 4.682389 5.041989 11.461938 20 C 4.699383 4.181922 3.470502 4.539569 11.508133 21 C 5.779413 4.328930 3.756697 2.409663 9.955122 22 C 7.087361 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177297 2.307994 7.766166 24 C 9.303932 7.563776 7.249465 1.377726 6.863549 25 C 10.631859 8.976234 8.576403 2.459623 5.388564 26 C 11.808860 10.034556 9.739302 3.741040 4.831527 27 C 13.044152 11.337008 10.975084 4.879662 3.508947 28 C 13.218375 11.684901 11.179539 5.072717 2.596034 29 C 12.188285 10.800512 10.192083 4.226240 3.509628 30 C 10.859826 9.426201 8.851227 2.840468 4.833159 31 C 14.580452 13.093829 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332483 14.510511 34 H 5.895695 4.210881 4.476897 4.112615 11.214881 35 H 7.432481 6.882903 6.562956 5.482137 10.940661 36 H 6.022577 4.875168 4.031635 2.566614 9.718060 37 H 10.053609 8.029472 8.069642 3.351218 7.730201 38 H 11.847462 9.944745 9.784577 4.095377 5.635197 39 H 13.955355 12.176197 11.878824 5.845193 3.487826 40 H 12.509877 11.279372 10.571309 4.860792 3.489042 41 H 10.082455 8.799895 8.125080 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126534 43 H 4.146899 2.792815 2.085987 5.114042 12.434285 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621683 1.516433 0.000000 15 C 4.643452 4.124099 2.680859 1.558252 0.000000 16 C 5.044069 5.059062 3.892164 2.586815 1.482898 17 C 5.750032 5.746697 4.983454 3.820583 2.455484 18 C 6.301520 5.866987 5.296093 4.364251 2.818222 19 C 5.736774 4.917226 4.478466 3.862045 2.419303 20 C 4.803525 3.856159 3.151696 2.664491 1.473072 21 C 5.478319 4.791875 2.596580 1.470828 1.576190 22 C 6.614619 6.176435 3.879822 2.616659 2.672786 23 C 8.507768 8.405657 6.081318 4.784641 4.870081 24 C 8.801033 8.378530 6.032533 4.829448 4.728080 25 C 10.201201 9.648699 7.309965 6.184378 5.971424 26 C 11.284957 10.869582 8.487023 7.328484 7.192475 27 C 12.578097 12.062122 9.691752 8.580192 8.371458 28 C 12.888236 12.166321 9.869890 8.845986 8.515235 29 C 11.961650 11.098200 8.886967 7.934157 7.522605 30 C 10.595874 9.793543 7.559015 6.563237 6.187779 31 C 14.288076 13.505548 11.231974 10.244191 9.878062 32 H 1.080307 3.136551 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068331 4.438778 34 H 5.145193 5.494974 4.171292 2.767290 2.225221 35 H 7.367432 6.915515 6.323492 5.352824 3.797247 36 H 5.947505 4.884283 2.758834 2.182964 2.210341 37 H 9.279939 9.328791 7.024323 5.724128 5.842189 38 H 11.210747 10.982435 8.583677 7.380130 7.363758 39 H 13.430770 13.001980 10.606532 9.474510 9.311869 40 H 12.393075 11.380180 9.274797 8.418418 7.924805 41 H 9.920182 8.982567 6.848549 5.939003 5.479327 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735156 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056137 3.629443 2.650219 22 C 3.091378 4.136460 4.653191 4.583651 3.877043 23 C 4.717543 5.571824 6.311923 6.615652 6.136516 24 C 4.830127 5.572407 6.004025 6.184091 5.776657 25 C 6.089655 6.658288 6.901675 7.105771 6.845823 26 C 7.166518 7.723451 8.080887 8.394232 8.152833 27 C 8.374500 8.828514 9.053116 9.367071 9.216979 28 C 8.649907 9.005293 9.004050 9.227821 9.162658 29 C 7.792796 8.121744 7.972647 8.082330 8.030885 30 C 6.479080 6.906842 6.853455 6.937783 6.789139 31 C 10.016973 10.301036 10.216683 10.444756 10.447311 32 H 5.567986 6.196301 6.874505 6.464343 5.641586 33 H 5.546608 6.151505 6.027415 4.908693 3.894601 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727722 37 H 5.536919 6.333492 7.163364 7.574206 7.140090 38 H 7.219625 7.850930 8.391701 8.768836 8.464152 39 H 9.239434 9.694853 9.991672 10.363366 10.213676 40 H 8.287967 8.528838 8.198561 8.225842 8.250267 41 H 5.925501 6.327848 6.123383 6.072076 5.924743 42 H 4.312701 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953761 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053266 9.468558 10.898855 33 H 5.003986 6.455419 8.789819 8.599757 9.773833 34 H 2.962806 3.063364 4.266266 4.680895 6.028089 35 H 4.866809 5.269602 6.682021 6.286931 6.999398 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344298 43 H 3.083855 4.111745 6.089263 6.130091 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241758 13.624804 12.751710 11.375615 33 H 11.052179 12.175084 12.160362 11.019374 9.770316 34 H 6.958675 8.237737 8.685518 7.971896 6.641764 35 H 8.126886 8.982986 8.853390 7.840519 6.847905 36 H 6.263562 7.328278 7.311896 6.226941 4.936418 37 H 2.911910 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718250 9.743310 8.659599 7.392036 43 H 8.494884 9.710516 9.964019 9.061174 7.747546 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082508 5.538383 6.120261 0.000000 35 H 9.980185 7.909667 7.018545 4.186002 0.000000 36 H 8.631221 6.871823 4.861300 3.973704 5.112440 37 H 6.624399 9.746576 9.767506 4.957657 7.475118 38 H 4.586958 11.773167 11.262481 6.851214 8.501522 39 H 2.673585 14.054977 13.153427 9.021904 9.904613 40 H 2.673909 13.227819 11.204135 8.587568 8.001073 41 H 4.600791 10.747718 8.889124 6.239871 6.156491 42 H 11.051671 5.193965 2.567905 4.797550 6.237048 43 H 11.325502 4.806536 3.519910 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612562 2.250481 0.000000 39 H 8.327230 4.698245 2.460647 0.000000 40 H 6.549901 6.332840 4.958746 4.300927 0.000000 41 H 4.134317 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830616 10.684832 8.928099 43 H 3.236237 6.968635 8.521845 10.577405 9.502982 41 42 43 41 H 0.000000 42 H 6.577461 0.000000 43 H 7.124329 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331290489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2845 1357. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2497 2420. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000108 -0.000000207 -0.000000936 2 9 -0.000000172 0.000001128 0.000000377 3 9 -0.000000267 0.000001414 0.000000708 4 8 0.000000009 0.000000933 -0.000000989 5 1 -0.000000118 0.000001326 -0.000001000 6 7 -0.000000388 0.000002743 -0.000000227 7 7 -0.000000204 0.000001996 -0.000000817 8 7 -0.000000239 0.000001905 -0.000000413 9 7 0.000000116 -0.000000652 -0.000000008 10 7 0.000000486 -0.000003788 0.000000946 11 6 -0.000000413 0.000002560 -0.000000757 12 6 -0.000000277 0.000002179 -0.000000082 13 6 -0.000000136 0.000001135 -0.000000383 14 6 -0.000000069 0.000000908 -0.000000296 15 6 -0.000000238 0.000000757 0.000000047 16 6 -0.000000149 0.000000945 0.000000012 17 6 -0.000000301 0.000001160 0.000000504 18 6 -0.000000310 0.000000854 0.000001147 19 6 -0.000000428 0.000001401 0.000001024 20 6 -0.000000291 0.000000995 0.000000870 21 6 -0.000000030 0.000000286 0.000000018 22 6 0.000000113 -0.000000219 -0.000000272 23 6 0.000000318 -0.000000928 -0.000000818 24 6 0.000000173 -0.000001069 -0.000000321 25 6 0.000000278 -0.000001673 -0.000000012 26 6 0.000000374 -0.000002133 -0.000000349 27 6 0.000000438 -0.000002609 -0.000000041 28 6 0.000000370 -0.000002801 0.000000480 29 6 0.000000269 -0.000002333 0.000000803 30 6 0.000000237 -0.000001789 0.000000520 31 6 0.000000457 -0.000003385 0.000000738 32 1 -0.000000327 0.000002879 -0.000000984 33 1 -0.000000394 0.000002130 0.000000257 34 1 -0.000000089 0.000000870 -0.000000396 35 1 -0.000000291 0.000000837 0.000001387 36 1 -0.000000061 0.000000207 0.000000229 37 1 0.000000335 -0.000001126 -0.000001084 38 1 0.000000451 -0.000002057 -0.000000770 39 1 0.000000538 -0.000003018 -0.000000313 40 1 0.000000228 -0.000002424 0.000001209 41 1 0.000000138 -0.000001439 0.000000738 42 1 -0.000000205 0.000001074 0.000000021 43 1 -0.000000039 0.000001028 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003788 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 0.000000173 RMS 0.000000027 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 56 DE= -8.64D-12 DEPred=-2.32D-11 R= 3.73D-01 Trust test= 3.73D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00203 0.00263 0.00567 0.00839 Eigenvalues --- 0.01188 0.01536 0.01583 0.01718 0.01762 Eigenvalues --- 0.01795 0.01882 0.01904 0.01981 0.02095 Eigenvalues --- 0.02101 0.02138 0.02145 0.02153 0.02185 Eigenvalues --- 0.02198 0.02209 0.02231 0.02256 0.02391 Eigenvalues --- 0.02469 0.02506 0.02561 0.02590 0.02619 Eigenvalues --- 0.03075 0.03480 0.04624 0.05233 0.05661 Eigenvalues --- 0.05782 0.05921 0.06669 0.06755 0.07273 Eigenvalues --- 0.08045 0.08176 0.09147 0.10447 0.12354 Eigenvalues --- 0.12972 0.14100 0.15579 0.15814 0.15949 Eigenvalues --- 0.15989 0.15993 0.16001 0.16007 0.16094 Eigenvalues --- 0.16423 0.16772 0.17923 0.19536 0.20928 Eigenvalues --- 0.21955 0.22333 0.22829 0.22847 0.23730 Eigenvalues --- 0.23865 0.24265 0.24334 0.24613 0.24992 Eigenvalues --- 0.25197 0.25740 0.26220 0.27478 0.28643 Eigenvalues --- 0.29267 0.29776 0.30858 0.31467 0.32349 Eigenvalues --- 0.32627 0.33330 0.34330 0.34855 0.34962 Eigenvalues --- 0.35034 0.35086 0.35256 0.35296 0.35406 Eigenvalues --- 0.35433 0.35459 0.35550 0.35735 0.35965 Eigenvalues --- 0.36071 0.36271 0.37091 0.39902 0.42050 Eigenvalues --- 0.42502 0.43654 0.45620 0.45792 0.46247 Eigenvalues --- 0.46464 0.47750 0.48093 0.48957 0.49166 Eigenvalues --- 0.50417 0.51040 0.51714 0.52689 0.52963 Eigenvalues --- 0.54883 0.55445 0.56820 0.58677 0.60393 Eigenvalues --- 0.64402 0.67224 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.50434412D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94673 0.05327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 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-0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.756283D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612523 5.315350 7.281437 2 9 0 -1.115674 7.945769 3.831386 3 9 0 3.888843 9.618390 3.864482 4 8 0 3.105109 5.629126 4.901138 5 1 0 3.257160 5.388173 3.965632 6 7 0 5.277042 7.434532 0.956556 7 7 0 4.369511 6.034445 2.467807 8 7 0 4.958076 7.079237 3.088878 9 7 0 2.047215 7.544764 8.477738 10 7 0 -0.367765 9.397654 15.460549 11 6 0 4.583836 6.294000 1.190468 12 6 0 5.490513 7.902988 2.173885 13 6 0 4.934252 7.174480 4.540268 14 6 0 3.530669 6.931665 5.060429 15 6 0 2.415902 8.011401 4.920378 16 6 0 1.057803 7.521370 4.582114 17 6 0 0.114233 8.377759 4.147397 18 6 0 0.348391 9.808760 4.259112 19 6 0 1.637483 10.186828 4.203014 20 6 0 2.661765 9.350700 4.358443 21 6 0 3.062563 7.583972 6.292788 22 6 0 2.279415 6.924839 7.358520 23 6 0 0.980539 5.534053 8.859943 24 6 0 1.311192 6.769193 9.346581 25 6 0 0.950141 7.317847 10.667413 26 6 0 0.332391 6.522233 11.641467 27 6 0 -0.010206 7.052503 12.874987 28 6 0 0.268335 8.396475 13.151349 29 6 0 0.890120 9.200400 12.190029 30 6 0 1.227033 8.659673 10.958169 31 6 0 -0.084019 8.951168 14.430546 32 1 0 4.227293 5.638191 0.409535 33 1 0 6.007539 8.813888 2.438658 34 1 0 0.825975 6.470168 4.700515 35 1 0 -0.477056 10.446082 4.570793 36 1 0 3.689895 8.376076 6.689434 37 1 0 0.405232 4.750886 9.331436 38 1 0 0.122429 5.476895 11.442739 39 1 0 -0.487463 6.433559 13.626225 40 1 0 1.104083 10.240011 12.411368 41 1 0 1.708319 9.272533 10.205439 42 1 0 5.317383 8.152133 4.821912 43 1 0 5.576978 6.395833 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701986 5.067641 4.278317 0.977931 0.000000 6 N 7.610766 7.028003 3.892604 4.851444 4.161976 7 N 5.593668 5.966553 3.876390 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553725 9 N 2.567173 5.635003 5.382718 4.192956 5.145284 10 N 9.353321 11.743287 12.354604 11.737284 12.702328 11 C 6.847362 6.495168 4.322608 4.049415 3.206576 12 C 6.915328 6.811082 2.892415 4.277676 3.810842 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672698 3.696247 2.422166 2.480042 2.915575 16 C 3.529956 2.338313 3.595453 2.806035 3.125340 17 C 4.630921 1.341323 3.983327 4.131398 4.341503 18 C 5.560864 2.407732 3.567461 5.047874 5.299873 19 C 5.762691 3.569359 2.346562 4.838797 5.070187 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957925 7.077760 4.493882 5.399867 24 C 2.543478 6.139331 6.694447 4.927460 5.886308 25 C 3.989183 7.168902 7.759404 6.383228 7.345737 26 C 4.701613 8.069741 9.094837 7.342864 8.292094 27 C 6.077726 9.154601 10.147688 8.678333 9.634432 28 C 6.764320 9.432938 10.042263 9.152676 10.117329 29 C 6.301567 8.687015 8.858995 8.413567 9.368920 30 C 4.985123 7.535846 7.637066 7.028443 7.982462 31 C 8.197999 10.696604 11.307986 10.583767 11.548716 32 H 7.359639 6.751390 5.281400 4.629673 3.694522 33 H 7.416768 7.309821 2.677512 4.962924 4.650995 34 H 2.934863 2.588974 4.471177 2.437633 2.760693 35 H 6.167523 2.684422 4.499447 6.011996 6.316093 36 H 3.746196 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539953 8.106524 5.261956 6.109949 38 H 4.422997 8.096970 9.421668 7.191112 8.108115 39 H 6.776183 9.930775 11.161847 9.469996 10.413553 40 H 7.129304 9.154614 9.010580 9.037030 9.975296 41 H 4.921206 7.096746 6.714317 6.584911 7.511482 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719451 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142446 0.000000 10 N 15.687049 14.232509 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896504 12.341249 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922477 3.706757 3.268940 3.606729 10.989346 16 C 5.563649 4.201030 4.199687 4.019375 11.130725 17 C 6.142128 5.139994 5.125372 4.814785 11.369254 18 C 6.390261 5.798589 5.483515 5.080205 11.231834 19 C 5.600091 5.264713 4.682388 5.041988 11.461933 20 C 4.699384 4.181919 3.470502 4.539567 11.508129 21 C 5.779414 4.328929 3.756696 2.409663 9.955121 22 C 7.087362 5.392623 5.042709 1.300335 8.874979 23 C 9.194307 7.252237 7.177297 2.307994 7.766166 24 C 9.303932 7.563776 7.249465 1.377726 6.863549 25 C 10.631860 8.976233 8.576403 2.459623 5.388564 26 C 11.808861 10.034557 9.739302 3.741040 4.831527 27 C 13.044153 11.337009 10.975084 4.879662 3.508947 28 C 13.218375 11.684900 11.179540 5.072718 2.596034 29 C 12.188285 10.800511 10.192083 4.226240 3.509628 30 C 10.859825 9.426200 8.851226 2.840468 4.833159 31 C 14.580452 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179652 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895696 4.210878 4.476896 4.112614 11.214880 35 H 7.432481 6.882899 6.562954 5.482135 10.940656 36 H 6.022577 4.875167 4.031635 2.566614 9.718060 37 H 10.053611 8.029473 8.069643 3.351218 7.730201 38 H 11.847464 9.944746 9.784578 4.095377 5.635197 39 H 13.955356 12.176197 11.878825 5.845193 3.487826 40 H 12.509876 11.279371 10.571309 4.860792 3.489042 41 H 10.082454 8.799893 8.125080 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126534 43 H 4.146899 2.792816 2.085987 5.114044 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124101 2.680859 1.558252 0.000000 16 C 5.044067 5.059063 3.892164 2.586814 1.482898 17 C 5.750029 5.746699 4.983454 3.820583 2.455483 18 C 6.301517 5.866989 5.296093 4.364250 2.818222 19 C 5.736772 4.917228 4.478467 3.862046 2.419304 20 C 4.803524 3.856161 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507769 8.405659 6.081319 4.784641 4.870082 24 C 8.801034 8.378531 6.032533 4.829448 4.728080 25 C 10.201201 9.648699 7.309966 6.184378 5.971423 26 C 11.284958 10.869583 8.487024 7.328484 7.192474 27 C 12.578098 12.062123 9.691753 8.580193 8.371457 28 C 12.888236 12.166322 9.869891 8.845986 8.515234 29 C 11.961649 11.098200 8.886968 7.934157 7.522604 30 C 10.595873 9.793543 7.559016 6.563237 6.187778 31 C 14.288075 13.505549 11.231975 10.244191 9.878061 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145191 5.494975 4.171292 2.767289 2.225221 35 H 7.367429 6.915517 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758835 2.182964 2.210341 37 H 9.279941 9.328792 7.024323 5.724129 5.842190 38 H 11.210748 10.982436 8.583678 7.380130 7.363758 39 H 13.430771 13.001981 10.606534 9.474510 9.311868 40 H 12.393074 11.380180 9.274798 8.418418 7.924803 41 H 9.920180 8.982567 6.848549 5.939003 5.479326 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136460 4.653191 4.583652 3.877042 23 C 4.717544 5.571825 6.311923 6.615653 6.136515 24 C 4.830127 5.572406 6.004023 6.184090 5.776655 25 C 6.089654 6.658286 6.901672 7.105768 6.845820 26 C 7.166517 7.723449 8.080884 8.394230 8.152831 27 C 8.374499 8.828512 9.053112 9.367069 9.216977 28 C 8.649905 9.005290 9.004045 9.227818 9.162655 29 C 7.792794 8.121741 7.972642 8.082326 8.030882 30 C 6.479078 6.906838 6.853450 6.937780 6.789135 31 C 10.016971 10.301032 10.216678 10.444752 10.447307 32 H 5.567984 6.196298 6.874501 6.464340 5.641584 33 H 5.546611 6.151509 6.027419 4.908698 3.894605 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727722 37 H 5.536921 6.333494 7.163364 7.574207 7.140090 38 H 7.219624 7.850929 8.391698 8.768835 8.464150 39 H 9.239433 9.694850 9.991668 10.363364 10.213673 40 H 8.287965 8.528833 8.198556 8.225838 8.250263 41 H 5.925499 6.327844 6.123378 6.072072 5.924739 42 H 4.312701 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053267 9.468558 10.898855 33 H 5.003988 6.455421 8.789821 8.599759 9.773834 34 H 2.962806 3.063365 4.266268 4.680895 6.028089 35 H 4.866810 5.269602 6.682022 6.286930 6.999395 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344298 43 H 3.083856 4.111747 6.089264 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241758 13.624804 12.751709 11.375614 33 H 11.052180 12.175085 12.160363 11.019374 9.770317 34 H 6.958675 8.237737 8.685517 7.971895 6.641763 35 H 8.126883 8.982982 8.853386 7.840514 6.847901 36 H 6.263562 7.328278 7.311896 6.226941 4.936418 37 H 2.911910 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718250 9.743310 8.659599 7.392036 43 H 8.494887 9.710519 9.964022 9.061177 7.747548 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082508 5.538380 6.120264 0.000000 35 H 9.980180 7.909663 7.018549 4.186002 0.000000 36 H 8.631221 6.871822 4.861301 3.973704 5.112440 37 H 6.624399 9.746577 9.767508 4.957659 7.475119 38 H 4.586958 11.773168 11.262482 6.851215 8.501520 39 H 2.673584 14.054978 13.153428 9.021904 9.904610 40 H 2.673909 13.227818 11.204135 8.587567 8.001068 41 H 4.600791 10.747716 8.889125 6.239870 6.156486 42 H 11.051671 5.193965 2.567905 4.797550 6.237049 43 H 11.325505 4.806537 3.519908 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612561 2.250481 0.000000 39 H 8.327230 4.698245 2.460648 0.000000 40 H 6.549901 6.332840 4.958746 4.300927 0.000000 41 H 4.134317 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830616 10.684832 8.928099 43 H 3.236238 6.968636 8.521848 10.577408 9.502985 41 42 43 41 H 0.000000 42 H 6.577461 0.000000 43 H 7.124332 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331423166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3233 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1928 1810. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000151 -0.000000142 -0.000000937 2 9 -0.000000206 0.000001131 0.000000409 3 9 -0.000000236 0.000001421 0.000000706 4 8 -0.000000039 0.000000906 -0.000000869 5 1 -0.000000065 0.000001331 -0.000000999 6 7 -0.000000418 0.000002736 -0.000000203 7 7 -0.000000225 0.000001912 -0.000000751 8 7 -0.000000216 0.000001901 -0.000000422 9 7 0.000000161 -0.000000638 0.000000003 10 7 0.000000495 -0.000003815 0.000000957 11 6 -0.000000227 0.000002660 -0.000000811 12 6 -0.000000407 0.000002186 -0.000000176 13 6 -0.000000147 0.000001149 -0.000000359 14 6 -0.000000074 0.000000842 -0.000000421 15 6 -0.000000174 0.000000814 0.000000211 16 6 -0.000000202 0.000000960 0.000000039 17 6 -0.000000211 0.000001083 0.000000442 18 6 -0.000000358 0.000001034 0.000001046 19 6 -0.000000374 0.000001102 0.000001171 20 6 -0.000000328 0.000001127 0.000000744 21 6 -0.000000081 0.000000317 -0.000000083 22 6 0.000000058 -0.000000229 -0.000000307 23 6 0.000000230 -0.000000918 -0.000000818 24 6 0.000000221 -0.000001146 -0.000000303 25 6 0.000000280 -0.000001672 -0.000000024 26 6 0.000000362 -0.000002145 -0.000000294 27 6 0.000000461 -0.000002649 -0.000000069 28 6 0.000000383 -0.000002784 0.000000496 29 6 0.000000264 -0.000002352 0.000000800 30 6 0.000000231 -0.000001750 0.000000528 31 6 0.000000453 -0.000003350 0.000000695 32 1 -0.000000344 0.000002897 -0.000000952 33 1 -0.000000410 0.000002112 0.000000251 34 1 -0.000000085 0.000000865 -0.000000380 35 1 -0.000000297 0.000000837 0.000001412 36 1 -0.000000056 0.000000202 0.000000227 37 1 0.000000333 -0.000001125 -0.000001098 38 1 0.000000437 -0.000002055 -0.000000769 39 1 0.000000539 -0.000003025 -0.000000320 40 1 0.000000231 -0.000002415 0.000001202 41 1 0.000000129 -0.000001437 0.000000743 42 1 -0.000000178 0.000001094 0.000000022 43 1 -0.000000066 0.000001028 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 57 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00195 0.00283 0.00578 0.00790 Eigenvalues --- 0.01185 0.01519 0.01579 0.01706 0.01765 Eigenvalues --- 0.01794 0.01887 0.01905 0.01968 0.02096 Eigenvalues --- 0.02099 0.02136 0.02145 0.02153 0.02185 Eigenvalues --- 0.02198 0.02210 0.02230 0.02258 0.02385 Eigenvalues --- 0.02478 0.02505 0.02561 0.02578 0.02623 Eigenvalues --- 0.03070 0.03477 0.04694 0.05183 0.05675 Eigenvalues --- 0.05780 0.05925 0.06704 0.06728 0.07279 Eigenvalues --- 0.07999 0.08252 0.09119 0.10428 0.12175 Eigenvalues --- 0.13092 0.14037 0.15567 0.15831 0.15924 Eigenvalues --- 0.15986 0.15992 0.16001 0.16007 0.16097 Eigenvalues --- 0.16365 0.16811 0.17946 0.19525 0.20935 Eigenvalues --- 0.21952 0.22318 0.22722 0.22866 0.23729 Eigenvalues --- 0.23877 0.24271 0.24352 0.24630 0.24993 Eigenvalues --- 0.25211 0.25713 0.26233 0.27510 0.28747 Eigenvalues --- 0.29188 0.29850 0.31007 0.31464 0.32373 Eigenvalues --- 0.32619 0.33340 0.34353 0.34823 0.34961 Eigenvalues --- 0.35017 0.35091 0.35251 0.35298 0.35406 Eigenvalues --- 0.35430 0.35451 0.35555 0.35740 0.35966 Eigenvalues --- 0.36074 0.36220 0.37245 0.39900 0.42016 Eigenvalues --- 0.42503 0.43833 0.45579 0.45766 0.46286 Eigenvalues --- 0.46497 0.47743 0.47943 0.49122 0.49254 Eigenvalues --- 0.50453 0.50911 0.51817 0.52624 0.53021 Eigenvalues --- 0.54936 0.55537 0.56812 0.58711 0.60400 Eigenvalues --- 0.64391 0.67119 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.31641171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.00097630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 -0.00000 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D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00002 -0.00002 -0.12656 D76 3.00203 -0.00000 0.00000 -0.00002 -0.00002 3.00201 D77 1.19190 -0.00000 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-0.00563 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000022 0.000004 NO Predicted change in Energy=-6.661839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612488 5.315368 7.281423 2 9 0 -1.115677 7.945767 3.831356 3 9 0 3.888835 9.618394 3.864470 4 8 0 3.105105 5.629132 4.901141 5 1 0 3.257171 5.388171 3.965639 6 7 0 5.277057 7.434518 0.956566 7 7 0 4.369545 6.034425 2.467823 8 7 0 4.958084 7.079236 3.088888 9 7 0 2.047205 7.544771 8.477736 10 7 0 -0.367722 9.397632 15.460574 11 6 0 4.583873 6.293973 1.190483 12 6 0 5.490510 7.902989 2.173892 13 6 0 4.934246 7.174490 4.540278 14 6 0 3.530661 6.931673 5.060430 15 6 0 2.415893 8.011405 4.920368 16 6 0 1.057796 7.521373 4.582096 17 6 0 0.114226 8.377759 4.147374 18 6 0 0.348382 9.808761 4.259090 19 6 0 1.637473 10.186829 4.202997 20 6 0 2.661756 9.350704 4.358431 21 6 0 3.062546 7.583983 6.292783 22 6 0 2.279396 6.924850 7.358514 23 6 0 0.980510 5.534068 8.859932 24 6 0 1.311178 6.769201 9.346577 25 6 0 0.950138 7.317849 10.667415 26 6 0 0.332391 6.522232 11.641469 27 6 0 -0.010194 7.052496 12.874994 28 6 0 0.268356 8.396465 13.151362 29 6 0 0.890137 9.200393 12.190043 30 6 0 1.227038 8.659671 10.958177 31 6 0 -0.083987 8.951151 14.430566 32 1 0 4.227349 5.638150 0.409554 33 1 0 6.007516 8.813901 2.438661 34 1 0 0.825969 6.470169 4.700495 35 1 0 -0.477067 10.446081 4.570768 36 1 0 3.689874 8.376089 6.689431 37 1 0 0.405197 4.750903 9.331422 38 1 0 0.122425 5.476896 11.442736 39 1 0 -0.487448 6.433550 13.626232 40 1 0 1.104107 10.240002 12.411386 41 1 0 1.708322 9.272534 10.205447 42 1 0 5.317370 8.152147 4.821918 43 1 0 5.576974 6.395850 4.960064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124923 0.000000 3 F 5.947550 5.276734 0.000000 4 O 2.827030 4.932164 4.195609 0.000000 5 H 3.701986 5.067655 4.278320 0.977931 0.000000 6 N 7.610761 7.028005 3.892606 4.851439 4.161971 7 N 5.593671 5.966583 3.876408 2.772022 1.974456 8 N 5.646378 6.180025 2.862192 2.969948 2.553722 9 N 2.567173 5.635022 5.382726 4.192954 5.145285 10 N 9.353321 11.743341 12.354620 11.737280 12.702328 11 C 6.847361 6.495191 4.322622 4.049413 3.206573 12 C 6.915324 6.811074 2.892409 4.277671 3.810836 13 C 4.690873 6.139952 2.742675 2.421593 2.516690 14 C 3.350319 4.911972 2.962614 1.379523 1.912004 15 C 3.672691 3.696247 2.422167 2.480043 2.915581 16 C 3.529944 2.338312 3.595451 2.806037 3.125351 17 C 4.630905 1.341323 3.983325 4.131400 4.341516 18 C 5.560849 2.407732 3.567461 5.047876 5.299885 19 C 5.762678 3.569358 2.346562 4.838797 5.070195 20 C 5.092031 4.064561 1.349585 3.786977 4.026223 21 C 2.868220 4.862824 3.273879 2.399984 3.205474 22 C 1.743887 5.000963 4.696149 2.898166 3.850847 23 C 1.714327 5.957925 7.077762 4.493881 5.399868 24 C 2.543478 6.139348 6.694454 4.927457 5.886308 25 C 3.989183 7.168931 7.759414 6.383226 7.345737 26 C 4.701613 8.069772 9.094846 7.342860 8.292092 27 C 6.077725 9.154639 10.147699 8.678329 9.634430 28 C 6.764320 9.432984 10.042277 9.152673 10.117329 29 C 6.301567 8.687060 8.859011 8.413565 9.368922 30 C 4.985123 7.535884 7.637080 7.028442 7.982464 31 C 8.197999 10.696655 11.308001 10.583764 11.548716 32 H 7.359637 6.751426 5.281418 4.629672 3.694520 33 H 7.416762 7.309797 2.677489 4.962918 4.650988 34 H 2.934853 2.588973 4.471175 2.437634 2.760701 35 H 6.167504 2.684423 4.499447 6.011997 6.316104 36 H 3.746198 5.607771 3.092460 3.329521 4.066193 37 H 2.445131 6.539949 8.106526 5.261956 6.109950 38 H 4.422997 8.096994 9.421675 7.191107 8.108111 39 H 6.776183 9.930814 11.161858 9.469991 10.413550 40 H 7.129304 9.154663 9.010598 9.037029 9.975298 41 H 4.921206 7.096783 6.714331 6.584911 7.511485 42 H 5.274716 6.512135 2.259933 3.356486 3.552069 43 H 4.719459 6.961882 3.799333 2.588718 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617663 6.142444 0.000000 10 N 15.687052 14.232513 13.667398 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420327 12 C 1.321707 2.198747 1.341367 7.191879 14.597560 13 C 3.609450 2.431811 1.454707 4.896498 12.341235 14 C 4.488257 2.868865 2.438501 3.775515 11.377229 15 C 4.922477 3.706775 3.268944 3.606737 10.989362 16 C 5.563648 4.201053 4.199691 4.019390 11.130756 17 C 6.142132 5.140023 5.125379 4.814802 11.369297 18 C 6.390269 5.798621 5.483524 5.080220 11.231878 19 C 5.600099 5.264742 4.682396 5.041998 11.461966 20 C 4.699389 4.181943 3.470509 4.539576 11.508150 21 C 5.779413 4.328937 3.756698 2.409663 9.955121 22 C 7.087360 5.392628 5.042708 1.300335 8.874979 23 C 9.194304 7.252239 7.177296 2.307995 7.766166 24 C 9.303931 7.563780 7.249463 1.377726 6.863549 25 C 10.631859 8.976237 8.576400 2.459623 5.388564 26 C 11.808858 10.034557 9.739297 3.741039 4.831527 27 C 13.044152 11.337010 10.975079 4.879662 3.508947 28 C 13.218377 11.684904 11.179535 5.072718 2.596034 29 C 12.188289 10.800518 10.192081 4.226241 3.509628 30 C 10.859829 9.426207 8.851225 2.840469 4.833159 31 C 14.580454 13.093832 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572268 16.179665 33 H 2.152411 3.226342 2.129124 7.332475 14.510500 34 H 5.895690 4.210894 4.476897 4.112631 11.214911 35 H 7.432490 6.882931 6.562963 5.482149 10.940708 36 H 6.022578 4.875173 4.031636 2.566610 9.718055 37 H 10.053607 8.029475 8.069643 3.351218 7.730200 38 H 11.847459 9.944744 9.784572 4.095376 5.635197 39 H 13.955353 12.176197 11.878819 5.845193 3.487826 40 H 12.509882 11.279379 10.571307 4.860792 3.489042 41 H 10.082459 8.799903 8.125080 2.466778 5.651722 42 H 3.931611 3.305281 2.069690 4.942458 12.126521 43 H 4.146900 2.792808 2.085987 5.114030 12.434259 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537701 0.000000 14 C 4.061084 3.621680 1.516433 0.000000 15 C 4.643463 4.124094 2.680858 1.558252 0.000000 16 C 5.044083 5.059055 3.892165 2.586815 1.482898 17 C 5.750053 5.746691 4.983455 3.820584 2.455484 18 C 6.301545 5.866984 5.296094 4.364251 2.818222 19 C 5.736798 4.917224 4.478466 3.862046 2.419303 20 C 4.803544 3.856156 3.151696 2.664491 1.473073 21 C 5.478323 4.791873 2.596579 1.470828 1.576190 22 C 6.614622 6.176433 3.879820 2.616659 2.672787 23 C 8.507769 8.405654 6.081318 4.784641 4.870081 24 C 8.801037 8.378527 6.032528 4.829447 4.728086 25 C 10.201206 9.648695 7.309958 6.184377 5.971433 26 C 11.284959 10.869577 8.487015 7.328482 7.192483 27 C 12.578100 12.062117 9.691742 8.580191 8.371469 28 C 12.888242 12.166317 9.869880 8.845984 8.515248 29 C 11.961658 11.098197 8.886957 7.934157 7.522619 30 C 10.595882 9.793540 7.559007 6.563237 6.187792 31 C 14.288082 13.505544 11.231962 10.244190 9.878076 32 H 1.080307 3.136551 4.463510 4.877419 5.409357 33 H 3.151943 1.080351 2.873390 4.068325 4.438764 34 H 5.145199 5.494965 4.171292 2.767290 2.225221 35 H 7.367458 6.915512 6.323492 5.352824 3.797247 36 H 5.947509 4.884282 2.758833 2.182964 2.210341 37 H 9.279940 9.328788 7.024323 5.724129 5.842189 38 H 11.210746 10.982428 8.583669 7.380127 7.363764 39 H 13.430771 13.001974 10.606522 9.474507 9.311879 40 H 12.393085 11.380178 9.274787 8.418418 7.924820 41 H 9.920192 8.982566 6.848542 5.939003 5.479340 42 H 4.144653 2.665352 1.087160 2.176873 2.906557 43 H 3.899534 3.168865 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056135 3.629442 2.650218 22 C 3.091382 4.136462 4.653191 4.583651 3.877043 23 C 4.717545 5.571824 6.311920 6.615650 6.136515 24 C 4.830139 5.572420 6.004034 6.184098 5.776662 25 C 6.089673 6.658310 6.901695 7.105785 6.845832 26 C 7.166536 7.723473 8.080907 8.394246 8.152842 27 C 8.374521 8.828542 9.053142 9.367090 9.216991 28 C 8.649932 9.005326 9.004082 9.227845 9.162673 29 C 7.792822 8.121778 7.972680 8.082355 8.030901 30 C 6.479103 6.906870 6.853482 6.937804 6.789152 31 C 10.017000 10.301073 10.216719 10.444782 10.447327 32 H 5.568006 6.196332 6.874540 6.464375 5.641610 33 H 5.546591 6.151486 6.027396 4.908675 3.894584 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373178 3.697768 2.727722 37 H 5.536920 6.333490 7.163358 7.574202 7.140089 38 H 7.219639 7.850947 8.391715 8.768846 8.464158 39 H 9.239455 9.694880 9.991697 10.363385 10.213687 40 H 8.287995 8.528875 8.198599 8.225871 8.250285 41 H 5.925524 6.327876 6.123410 6.072097 5.924757 42 H 4.312698 5.251534 5.268016 4.250252 2.950194 43 H 4.672540 5.867711 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475120 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305189 7.330631 9.053269 9.468564 10.898863 33 H 5.003979 6.455412 8.789814 8.599750 9.773825 34 H 2.962808 3.063372 4.266273 4.680911 6.028110 35 H 4.866806 5.269600 6.682016 6.286941 6.999419 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734003 4.039339 2.676202 2.146871 42 H 2.751452 4.143654 6.478291 6.199569 7.344291 43 H 3.083853 4.111742 6.089262 6.130082 7.404833 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920914 13.241765 13.624815 12.751724 11.375627 33 H 11.052170 12.175074 12.160353 11.019364 9.770308 34 H 6.958696 8.237761 8.685545 7.971923 6.641789 35 H 8.126908 8.983016 8.853428 7.840557 6.847936 36 H 6.263558 7.328274 7.311891 6.226936 4.936413 37 H 2.911910 4.245796 5.282119 5.310823 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603076 9.718241 9.743299 8.659589 7.392027 43 H 8.494868 9.710496 9.963997 9.061153 7.747527 31 32 33 34 35 31 C 0.000000 32 H 15.038362 0.000000 33 H 13.451060 4.167932 0.000000 34 H 10.082537 5.538394 6.120245 0.000000 35 H 9.980228 7.909704 7.018526 4.186002 0.000000 36 H 8.631216 6.871829 4.861295 3.973707 5.112436 37 H 6.624398 9.746577 9.767501 4.957661 7.475110 38 H 4.586958 11.773168 11.262472 6.851231 8.501538 39 H 2.673584 14.054982 13.153417 9.021928 9.904643 40 H 2.673909 13.227835 11.204125 8.587597 8.001117 41 H 4.600791 10.747733 8.889116 6.239896 6.156521 42 H 11.051659 5.193965 2.567905 4.797549 6.237044 43 H 11.325477 4.806530 3.519917 4.758670 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612558 2.250482 0.000000 39 H 8.327225 4.698245 2.460648 0.000000 40 H 6.549895 6.332839 4.958746 4.300927 0.000000 41 H 4.134312 4.786147 4.295675 4.958125 2.483391 42 H 2.487267 7.485555 8.830609 10.684822 8.928087 43 H 3.236232 6.968636 8.521831 10.577386 9.502959 41 42 43 41 H 0.000000 42 H 6.577453 0.000000 43 H 7.124312 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270198 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7322847308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000032 0.000017 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3427 2691. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000255 -0.000000230 -0.000000961 2 9 -0.000000299 0.000001107 0.000000372 3 9 -0.000000477 0.000001402 0.000000818 4 8 -0.000000045 0.000000932 -0.000000854 5 1 -0.000000094 0.000001297 -0.000001146 6 7 -0.000000413 0.000002658 -0.000000505 7 7 -0.000000281 0.000002390 -0.000000873 8 7 -0.000000349 0.000001453 -0.000000448 9 7 -0.000000036 -0.000000773 0.000000028 10 7 0.000000460 -0.000003796 0.000000874 11 6 -0.000000455 0.000002493 -0.000000579 12 6 -0.000000175 0.000002217 0.000000195 13 6 -0.000000089 0.000001190 -0.000000366 14 6 0.000000036 0.000001007 -0.000000369 15 6 -0.000000230 0.000000891 0.000000003 16 6 0.000000000 0.000000843 0.000000094 17 6 -0.000000319 0.000001155 0.000000506 18 6 -0.000000293 0.000000891 0.000001071 19 6 -0.000000087 0.000001093 0.000001190 20 6 -0.000000292 0.000001192 0.000000595 21 6 -0.000000034 0.000000286 0.000000068 22 6 0.000000087 -0.000000164 -0.000000291 23 6 0.000000291 -0.000000824 -0.000000678 24 6 0.000000234 -0.000000973 -0.000000291 25 6 0.000000294 -0.000001683 -0.000000032 26 6 0.000000470 -0.000002057 -0.000000407 27 6 0.000000432 -0.000002832 -0.000000182 28 6 0.000000394 -0.000002777 0.000000405 29 6 0.000000316 -0.000002301 0.000000649 30 6 0.000000212 -0.000001905 0.000000485 31 6 0.000000402 -0.000003240 0.000001026 32 1 -0.000000382 0.000002929 -0.000001053 33 1 -0.000000302 0.000002198 0.000000231 34 1 -0.000000116 0.000000848 -0.000000370 35 1 -0.000000388 0.000000919 0.000001419 36 1 -0.000000081 0.000000183 0.000000204 37 1 0.000000322 -0.000001179 -0.000001093 38 1 0.000000434 -0.000002069 -0.000000751 39 1 0.000000509 -0.000003037 -0.000000263 40 1 0.000000210 -0.000002377 0.000001227 41 1 0.000000125 -0.000001437 0.000000777 42 1 -0.000000172 0.000001044 0.000000023 43 1 -0.000000073 0.000001038 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003796 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000098 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 58 DE= -2.96D-11 DEPred=-6.66D-12 R= 4.44D+00 Trust test= 4.44D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00192 0.00256 0.00628 0.00838 Eigenvalues --- 0.01198 0.01499 0.01580 0.01718 0.01757 Eigenvalues --- 0.01803 0.01887 0.01909 0.01996 0.02096 Eigenvalues --- 0.02108 0.02142 0.02152 0.02158 0.02189 Eigenvalues --- 0.02201 0.02215 0.02231 0.02260 0.02404 Eigenvalues --- 0.02456 0.02506 0.02560 0.02586 0.02611 Eigenvalues --- 0.03070 0.03564 0.04780 0.05274 0.05670 Eigenvalues --- 0.05854 0.05926 0.06663 0.06938 0.07272 Eigenvalues --- 0.08030 0.08304 0.09099 0.10392 0.12408 Eigenvalues --- 0.13012 0.13917 0.15573 0.15819 0.15950 Eigenvalues --- 0.15986 0.15998 0.16007 0.16009 0.16098 Eigenvalues --- 0.16398 0.16860 0.17995 0.19548 0.20988 Eigenvalues --- 0.21977 0.22301 0.22818 0.23047 0.23752 Eigenvalues --- 0.23915 0.24319 0.24364 0.24627 0.24986 Eigenvalues --- 0.25216 0.25662 0.26211 0.27429 0.28780 Eigenvalues --- 0.29668 0.29887 0.31038 0.31557 0.32492 Eigenvalues --- 0.33020 0.33358 0.34332 0.34819 0.34939 Eigenvalues --- 0.35070 0.35091 0.35262 0.35297 0.35406 Eigenvalues --- 0.35437 0.35478 0.35566 0.35739 0.35968 Eigenvalues --- 0.36072 0.36444 0.37306 0.39948 0.42112 Eigenvalues --- 0.42506 0.43788 0.45594 0.45774 0.46289 Eigenvalues --- 0.46470 0.47723 0.48129 0.49022 0.49242 Eigenvalues --- 0.50419 0.51159 0.51848 0.52652 0.53036 Eigenvalues --- 0.55106 0.55565 0.56806 0.58729 0.60489 Eigenvalues --- 0.64384 0.67707 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.95428274D-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= 6.65595178D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55035 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79464 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99910 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12490 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14191 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00001 -0.00001 2.13116 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 -0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19256 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24986 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 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0.00006 0.00006 1.21805 D23 2.29766 0.00000 0.00000 0.00007 0.00007 2.29773 D24 0.14552 0.00000 0.00000 0.00008 0.00008 0.14559 D25 -1.93169 0.00000 0.00000 0.00007 0.00007 -1.93161 D26 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00001 0.00001 -3.13757 D30 1.20271 0.00000 0.00000 0.00002 0.00002 1.20272 D31 -1.30147 0.00000 0.00000 0.00002 0.00002 -1.30145 D32 -2.60510 0.00000 0.00000 0.00002 0.00002 -2.60508 D33 -2.97225 0.00000 0.00000 0.00001 0.00001 -2.97224 D34 0.80676 0.00000 0.00000 0.00001 0.00001 0.80677 D35 -0.49687 0.00000 0.00000 0.00001 0.00001 -0.49685 D36 -0.86950 0.00000 0.00000 0.00001 0.00001 -0.86948 D37 2.90951 0.00000 0.00000 0.00001 0.00001 2.90952 D38 1.60588 0.00000 0.00000 0.00001 0.00001 1.60590 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04159 D40 -2.56116 0.00000 0.00000 0.00001 0.00001 -2.56116 D41 2.45296 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0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73690 0.00000 0.00000 0.00001 0.00001 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 0.00000 0.00005 0.00005 -0.12651 D76 3.00201 0.00000 0.00000 0.00005 0.00005 3.00207 D77 1.19188 0.00000 0.00000 0.00005 0.00005 1.19192 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0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-8.484184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612570 5.315324 7.281453 2 9 0 -1.115669 7.945805 3.831452 3 9 0 3.888867 9.618371 3.864483 4 8 0 3.105110 5.629110 4.901134 5 1 0 3.257125 5.388172 3.965620 6 7 0 5.277037 7.434541 0.956539 7 7 0 4.369429 6.034486 2.467776 8 7 0 4.958061 7.079232 3.088858 9 7 0 2.047236 7.544753 8.477740 10 7 0 -0.367852 9.397686 15.460503 11 6 0 4.583761 6.294048 1.190440 12 6 0 5.490545 7.902963 2.173875 13 6 0 4.934259 7.174453 4.540250 14 6 0 3.530681 6.931646 5.060427 15 6 0 2.415923 8.011394 4.920395 16 6 0 1.057813 7.521381 4.582148 17 6 0 0.114246 8.377780 4.147449 18 6 0 0.348422 9.808779 4.259165 19 6 0 1.637517 10.186833 4.203048 20 6 0 2.661792 9.350693 4.358460 21 6 0 3.062595 7.583951 6.292794 22 6 0 2.279448 6.924820 7.358529 23 6 0 0.980579 5.534034 8.859955 24 6 0 1.311216 6.769182 9.346585 25 6 0 0.950146 7.317844 10.667409 26 6 0 0.332446 6.522216 11.641483 27 6 0 -0.010174 7.052495 12.874993 28 6 0 0.268294 8.396488 13.151323 29 6 0 0.890030 9.200427 12.189983 30 6 0 1.226967 8.659690 10.958133 31 6 0 -0.084085 8.951190 14.430510 32 1 0 4.227170 5.638275 0.409500 33 1 0 6.007629 8.813826 2.438661 34 1 0 0.825975 6.470180 4.700550 35 1 0 -0.477013 10.446108 4.570862 36 1 0 3.689940 8.376046 6.689439 37 1 0 0.405272 4.750868 9.331451 38 1 0 0.122546 5.476861 11.442780 39 1 0 -0.487392 6.433541 13.626248 40 1 0 1.103937 10.240055 12.411297 41 1 0 1.708216 9.272561 10.205388 42 1 0 5.317403 8.152099 4.821903 43 1 0 5.576983 6.395794 4.960006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124961 0.000000 3 F 5.947556 5.276736 0.000000 4 O 2.827022 4.932167 4.195607 0.000000 5 H 3.701975 5.067624 4.278307 0.977930 0.000000 6 N 7.610777 7.028030 3.892591 4.851461 4.161999 7 N 5.593653 5.966494 3.876334 2.772015 1.974457 8 N 5.646374 6.180015 2.862166 2.969954 2.553738 9 N 2.567175 5.634962 5.382716 4.192957 5.145279 10 N 9.353320 11.743169 12.354596 11.737286 12.702322 11 C 6.847359 6.495133 4.322558 4.049420 3.206587 12 C 6.915340 6.811128 2.892430 4.277692 3.810865 13 C 4.690860 6.139951 2.742670 2.421592 2.516700 14 C 3.350314 4.911972 2.962612 1.379523 1.912001 15 C 3.672706 3.696247 2.422165 2.480045 2.915563 16 C 3.529970 2.338312 3.595452 2.806040 3.125325 17 C 4.630939 1.341323 3.983327 4.131404 4.341487 18 C 5.560884 2.407732 3.567461 5.047879 5.299857 19 C 5.762707 3.569359 2.346561 4.838800 5.070172 20 C 5.092048 4.064561 1.349584 3.786978 4.026203 21 C 2.868220 4.862822 3.273880 2.399985 3.205468 22 C 1.743888 5.000950 4.696148 2.898166 3.850840 23 C 1.714327 5.957914 7.077761 4.493878 5.399857 24 C 2.543479 6.139292 6.694446 4.927458 5.886300 25 C 3.989183 7.168837 7.759401 6.383229 7.345730 26 C 4.701613 8.069711 9.094836 7.342861 8.292085 27 C 6.077726 9.154549 10.147686 8.678332 9.634425 28 C 6.764320 9.432839 10.042258 9.152678 10.117322 29 C 6.301567 8.686883 8.858987 8.413572 9.368915 30 C 4.985123 7.535726 7.637058 7.028447 7.982457 31 C 8.197998 10.696494 11.307980 10.583770 11.548710 32 H 7.359631 6.751325 5.281337 4.629674 3.694527 33 H 7.416785 7.309904 2.677576 4.962943 4.651020 34 H 2.934874 2.588973 4.471176 2.437639 2.760679 35 H 6.167544 2.684422 4.499447 6.012000 6.316076 36 H 3.746193 5.607769 3.092463 3.329522 4.066191 37 H 2.445131 6.539944 8.106525 5.261952 6.109939 38 H 4.422998 8.096985 9.421670 7.191105 8.108105 39 H 6.776184 9.930745 11.161847 9.469994 10.413545 40 H 7.129304 9.154451 9.010569 9.037037 9.975292 41 H 4.921205 7.096595 6.714305 6.584918 7.511477 42 H 5.274700 6.512139 2.259938 3.356484 3.552078 43 H 4.719439 6.961879 3.799330 2.588712 2.717692 6 7 8 9 10 6 N 0.000000 7 N 2.251165 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186099 6.617640 6.142447 0.000000 10 N 15.687054 14.232495 13.667413 7.617414 0.000000 11 C 1.355015 1.320946 2.088206 7.816838 15.420303 12 C 1.321707 2.198747 1.341367 7.191898 14.597586 13 C 3.609450 2.431812 1.454708 4.896513 12.341275 14 C 4.488269 2.868839 2.438500 3.775518 11.377236 15 C 4.922487 3.706709 3.268932 3.606714 10.989317 16 C 5.563670 4.200979 4.199684 4.019345 11.130662 17 C 6.142150 5.139933 5.125367 4.814749 11.369161 18 C 6.390273 5.798522 5.483504 5.080172 11.231741 19 C 5.600092 5.264646 4.682372 5.041968 11.461874 20 C 4.699384 4.181858 3.470486 4.539555 11.508097 21 C 5.779420 4.328906 3.756693 2.409663 9.955124 22 C 7.087371 5.392604 5.042708 1.300335 8.874979 23 C 9.194317 7.252222 7.177295 2.307995 7.766164 24 C 9.303940 7.563760 7.249466 1.377726 6.863549 25 C 10.631866 8.976218 8.576407 2.459623 5.388564 26 C 11.808867 10.034542 9.739301 3.741038 4.831527 27 C 13.044160 11.336995 10.975086 4.879661 3.508948 28 C 13.218381 11.684885 11.179547 5.072718 2.596034 29 C 12.188291 10.800496 10.192096 4.226243 3.509627 30 C 10.859832 9.426184 8.851238 2.840472 4.833158 31 C 14.580458 13.093814 12.552312 6.477351 1.157915 32 H 2.151289 2.100885 3.128820 8.572238 16.179620 33 H 2.152412 3.226342 2.129123 7.332512 14.510549 34 H 5.895723 4.210840 4.476899 4.112584 11.214816 35 H 7.432493 6.882832 6.562942 5.482097 10.940539 36 H 6.022579 4.875147 4.031631 2.566620 9.718075 37 H 10.053623 8.029461 8.069642 3.351218 7.730195 38 H 11.847469 9.944731 9.784570 4.095372 5.635198 39 H 13.955363 12.176184 11.878824 5.845192 3.487827 40 H 12.509882 11.279356 10.571327 4.860796 3.489041 41 H 10.082460 8.799876 8.125096 2.466784 5.651721 42 H 3.931609 3.305277 2.069689 4.942469 12.126559 43 H 4.146892 2.792838 2.085989 5.114065 12.434341 11 12 13 14 15 11 C 0.000000 12 C 2.092369 0.000000 13 C 3.481263 2.537699 0.000000 14 C 4.061073 3.621700 1.516433 0.000000 15 C 4.643421 4.124127 2.680857 1.558252 0.000000 16 C 5.044040 5.059100 3.892164 2.586815 1.482898 17 C 5.749992 5.746741 4.983454 3.820584 2.455484 18 C 6.301469 5.867026 5.296091 4.364251 2.818222 19 C 5.736718 4.917258 4.478464 3.862047 2.419304 20 C 4.803477 3.856187 3.151693 2.664491 1.473072 21 C 5.478304 4.791890 2.596579 1.470828 1.576190 22 C 6.614609 6.176451 3.879823 2.616658 2.672783 23 C 8.507762 8.405670 6.081317 4.784637 4.870079 24 C 8.801023 8.378545 6.032540 4.829448 4.728068 25 C 10.201189 9.648715 7.309978 6.184380 5.971406 26 C 11.284948 10.869593 8.487026 7.328481 7.192466 27 C 12.578087 12.062137 9.691761 8.580192 8.371444 28 C 12.888221 12.166340 9.869912 8.845989 8.515209 29 C 11.961632 11.098224 8.886999 7.934165 7.522570 30 C 10.595856 9.793566 7.559045 6.563244 6.187746 31 C 14.288060 13.505569 11.231999 10.244196 9.878034 32 H 1.080307 3.136550 4.463510 4.877400 5.409296 33 H 3.151942 1.080352 2.873386 4.068357 4.438834 34 H 5.145177 5.495013 4.171293 2.767290 2.225221 35 H 7.367380 6.915554 6.323490 5.352824 3.797247 36 H 5.947489 4.884292 2.758834 2.182965 2.210341 37 H 9.279937 9.328804 7.024321 5.724125 5.842188 38 H 11.210741 10.982440 8.583666 7.380123 7.363759 39 H 13.430762 13.001991 10.606535 9.474508 9.311860 40 H 12.393054 11.380208 9.274840 8.418429 7.924762 41 H 9.920160 8.982595 6.848590 5.939013 5.479283 42 H 4.144648 2.665352 1.087160 2.176872 2.906558 43 H 3.899548 3.168842 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360377 1.331323 0.000000 21 C 2.636167 3.731680 4.056136 3.629446 2.650221 22 C 3.091370 4.136452 4.653186 4.583651 3.877042 23 C 4.717536 5.571817 6.311921 6.615655 6.136515 24 C 4.830101 5.572373 6.003996 6.184075 5.776646 25 C 6.089615 6.658234 6.901624 7.105739 6.845805 26 C 7.166499 7.723425 8.080865 8.394221 8.152825 27 C 8.374469 8.828471 9.053076 9.367048 9.216965 28 C 8.649850 9.005212 9.003969 9.227769 9.162629 29 C 7.792721 8.121635 7.972534 8.082256 8.030845 30 C 6.479008 6.906739 6.853351 6.937715 6.789101 31 C 10.016912 10.300946 10.216593 10.444698 10.447279 32 H 5.567935 6.196232 6.874425 6.464262 5.641519 33 H 5.546677 6.151590 6.027503 4.908776 3.894673 34 H 1.082955 2.109839 3.401341 3.836615 3.432870 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478393 4.387175 4.373179 3.697773 2.727726 37 H 5.536915 6.333488 7.163363 7.574209 7.140091 38 H 7.219630 7.850940 8.391714 8.768848 8.464156 39 H 9.239415 9.694827 9.991649 10.363355 10.213668 40 H 8.287876 8.528702 8.198418 8.225746 8.250216 41 H 5.925410 6.327717 6.123245 6.071982 5.924692 42 H 4.312701 5.251539 5.268019 4.250256 2.950199 43 H 4.672539 5.867709 6.283111 5.519451 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889379 2.423970 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721928 3.022165 2.507098 1.401213 27 C 7.283522 5.974115 4.405434 3.778360 2.421994 28 C 7.450352 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518316 4.953758 3.764740 2.421976 30 C 5.127586 4.132148 3.772637 2.485601 1.400608 31 C 8.831385 7.726926 6.621295 5.705639 4.230648 32 H 6.305160 7.330609 9.053255 9.468539 10.898832 33 H 5.004015 6.455445 8.789840 8.599784 9.773862 34 H 2.962802 3.063353 4.266254 4.680865 6.028047 35 H 4.866808 5.269595 6.682018 6.286897 6.999336 36 H 1.085497 2.131483 4.486514 3.911618 4.944745 37 H 4.931648 3.482962 1.080108 2.212363 2.944662 38 H 6.293335 4.840446 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951784 6.156547 5.896938 4.634910 3.406482 41 H 4.471480 3.734006 4.039335 2.676202 2.146871 42 H 2.751449 4.143652 6.478285 6.199576 7.344307 43 H 3.083859 4.111753 6.089266 6.130110 7.404879 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438119 2.455806 3.723067 32 H 11.920893 13.241738 13.624775 12.751675 11.375581 33 H 11.052200 12.175109 12.160397 11.019417 9.770358 34 H 6.958652 8.237704 8.685461 7.971823 6.641694 35 H 8.126859 8.982937 8.853290 7.840379 6.847779 36 H 6.263560 7.328281 7.311909 6.226964 4.936440 37 H 2.911911 4.245795 5.282114 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149253 1.084077 2.156334 3.408197 3.874739 40 H 3.874292 3.408342 2.155151 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603080 9.718254 9.743329 8.659632 7.392066 43 H 8.494898 9.710540 9.964066 9.061239 7.747605 31 32 33 34 35 31 C 0.000000 32 H 15.038319 0.000000 33 H 13.451108 4.167932 0.000000 34 H 10.082447 5.538348 6.120323 0.000000 35 H 9.980072 7.909585 7.018633 4.186000 0.000000 36 H 8.631236 6.871801 4.861322 3.973700 5.112438 37 H 6.624393 9.746568 9.767527 4.957647 7.475118 38 H 4.586958 11.773159 11.262491 6.851216 8.501538 39 H 2.673583 14.054962 13.153446 9.021882 9.904585 40 H 2.673909 13.227778 11.204186 8.587482 8.000893 41 H 4.600792 10.747678 8.889175 6.239786 6.156324 42 H 11.051695 5.193959 2.567905 4.797551 6.237046 43 H 11.325554 4.806552 3.519874 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559782 0.000000 38 H 6.612550 2.250492 0.000000 39 H 8.327228 4.698246 2.460648 0.000000 40 H 6.549931 6.332831 4.958746 4.300927 0.000000 41 H 4.134351 4.786140 4.295675 4.958126 2.483392 42 H 2.487264 7.485547 8.830597 10.684829 8.928144 43 H 3.236242 6.968637 8.521835 10.577419 9.503063 41 42 43 41 H 0.000000 42 H 6.577505 0.000000 43 H 7.124406 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270233 0.0637336 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7350094445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000050 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2699 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2884 1791. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 0.000000253 -0.000000608 2 9 -0.000000413 0.000001104 0.000000463 3 9 -0.000000416 0.000001447 0.000000758 4 8 -0.000000495 0.000001401 -0.000000014 5 1 0.000000089 0.000001092 -0.000002142 6 7 -0.000001005 0.000001871 0.000000597 7 7 -0.000000102 0.000002544 -0.000001204 8 7 0.000000334 0.000001780 0.000000017 9 7 0.000000209 -0.000001091 -0.000000192 10 7 0.000000673 -0.000004114 0.000000685 11 6 -0.000000203 0.000002223 -0.000001910 12 6 -0.000000566 0.000002745 0.000000221 13 6 -0.000000316 0.000001246 -0.000000383 14 6 0.000000195 0.000001165 -0.000000379 15 6 -0.000000722 0.000000449 0.000000083 16 6 -0.000000004 0.000000701 0.000000039 17 6 0.000000093 0.000001498 0.000000347 18 6 -0.000000445 0.000000442 0.000000897 19 6 -0.000000360 0.000000953 0.000001468 20 6 0.000000211 0.000001508 0.000000596 21 6 0.000000073 0.000000442 0.000000318 22 6 -0.000000138 -0.000000074 -0.000000707 23 6 -0.000000132 -0.000000707 -0.000000544 24 6 0.000000203 -0.000001254 -0.000000218 25 6 0.000000257 -0.000001753 0.000000003 26 6 0.000000373 -0.000001800 -0.000000037 27 6 0.000000686 -0.000002672 -0.000000585 28 6 0.000000466 -0.000002829 0.000000647 29 6 0.000000169 -0.000002802 0.000000786 30 6 0.000000174 -0.000001735 0.000000564 31 6 0.000000211 -0.000002795 0.000000936 32 1 -0.000000293 0.000002846 -0.000001138 33 1 -0.000000341 0.000002183 0.000000122 34 1 -0.000000104 0.000000748 -0.000000344 35 1 -0.000000358 0.000001067 0.000001422 36 1 0.000000012 0.000000279 0.000000186 37 1 0.000000294 -0.000001296 -0.000001027 38 1 0.000000372 -0.000002251 -0.000000842 39 1 0.000000501 -0.000003066 -0.000000242 40 1 0.000000279 -0.000002308 0.000001243 41 1 0.000000184 -0.000001408 0.000000707 42 1 -0.000000064 0.000001089 0.000000038 43 1 0.000000001 0.000000876 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001158 RMS 0.000000205 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 26 27 28 29 51 53 59 DE= 2.32D-11 DEPred=-8.48D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00199 0.00259 0.00609 0.00805 Eigenvalues --- 0.01205 0.01521 0.01568 0.01718 0.01772 Eigenvalues --- 0.01802 0.01890 0.01910 0.01985 0.02097 Eigenvalues --- 0.02108 0.02144 0.02153 0.02168 0.02188 Eigenvalues --- 0.02202 0.02214 0.02238 0.02260 0.02410 Eigenvalues --- 0.02456 0.02508 0.02561 0.02598 0.02653 Eigenvalues --- 0.03054 0.03539 0.04803 0.05212 0.05685 Eigenvalues --- 0.05781 0.05935 0.06678 0.06870 0.07307 Eigenvalues --- 0.07952 0.08277 0.09129 0.10528 0.12325 Eigenvalues --- 0.12993 0.13984 0.15605 0.15815 0.15945 Eigenvalues --- 0.15985 0.15994 0.16001 0.16008 0.16102 Eigenvalues --- 0.16406 0.16877 0.18013 0.19621 0.20993 Eigenvalues --- 0.21973 0.22299 0.22813 0.22880 0.23800 Eigenvalues --- 0.23915 0.24289 0.24346 0.24630 0.24992 Eigenvalues --- 0.25217 0.25723 0.26330 0.27496 0.28812 Eigenvalues --- 0.29536 0.30073 0.31106 0.31573 0.32606 Eigenvalues --- 0.32967 0.33437 0.34356 0.34834 0.34959 Eigenvalues --- 0.35017 0.35096 0.35262 0.35301 0.35409 Eigenvalues --- 0.35432 0.35453 0.35561 0.35741 0.35966 Eigenvalues --- 0.36076 0.36429 0.37408 0.39861 0.42026 Eigenvalues --- 0.42504 0.43639 0.45556 0.45769 0.46319 Eigenvalues --- 0.46520 0.47781 0.48003 0.49077 0.49471 Eigenvalues --- 0.50509 0.51114 0.52082 0.52640 0.53059 Eigenvalues --- 0.55073 0.55780 0.56751 0.58766 0.60638 Eigenvalues --- 0.64378 0.67321 1.29594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.44271008D-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: 0.58105 0.41895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.458106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612546 5.315337 7.281446 2 9 0 -1.115669 7.945786 3.831414 3 9 0 3.888858 9.618383 3.864489 4 8 0 3.105108 5.629119 4.901135 5 1 0 3.257142 5.388174 3.965624 6 7 0 5.277034 7.434539 0.956549 7 7 0 4.369473 6.034464 2.467791 8 7 0 4.958069 7.079234 3.088868 9 7 0 2.047225 7.544758 8.477739 10 7 0 -0.367807 9.397670 15.460527 11 6 0 4.583798 6.294024 1.190453 12 6 0 5.490524 7.902978 2.173881 13 6 0 4.934256 7.174465 4.540260 14 6 0 3.530675 6.931656 5.060429 15 6 0 2.415913 8.011398 4.920386 16 6 0 1.057809 7.521375 4.582129 17 6 0 0.114241 8.377769 4.147418 18 6 0 0.348408 9.808768 4.259134 19 6 0 1.637501 10.186830 4.203031 20 6 0 2.661780 9.350697 4.358454 21 6 0 3.062579 7.583961 6.292792 22 6 0 2.279431 6.924829 7.358525 23 6 0 0.980557 5.534043 8.859950 24 6 0 1.311203 6.769187 9.346584 25 6 0 0.950143 7.317845 10.667412 26 6 0 0.332418 6.522225 11.641476 27 6 0 -0.010189 7.052499 12.874991 28 6 0 0.268316 8.396482 13.151337 29 6 0 0.890076 9.200413 12.190007 30 6 0 1.227000 8.659681 10.958152 31 6 0 -0.084052 8.951180 14.430529 32 1 0 4.227233 5.638233 0.409517 33 1 0 6.007576 8.813861 2.438659 34 1 0 0.825976 6.470173 4.700532 35 1 0 -0.477034 10.446094 4.570819 36 1 0 3.689917 8.376061 6.689437 37 1 0 0.405251 4.750876 9.331444 38 1 0 0.122487 5.476878 11.442760 39 1 0 -0.487426 6.433551 13.626238 40 1 0 1.104011 10.240033 12.411333 41 1 0 1.708268 9.272547 10.205414 42 1 0 5.317396 8.152113 4.821909 43 1 0 5.576979 6.395810 4.960025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124953 0.000000 3 F 5.947553 5.276738 0.000000 4 O 2.827027 4.932160 4.195607 0.000000 5 H 3.701983 5.067629 4.278312 0.977931 0.000000 6 N 7.610770 7.028006 3.892599 4.851450 4.161984 7 N 5.593663 5.966523 3.876368 2.772018 1.974455 8 N 5.646376 6.180014 2.862180 2.969950 2.553730 9 N 2.567173 5.634986 5.382714 4.192957 5.145283 10 N 9.353321 11.743234 12.354595 11.737286 12.702327 11 C 6.847362 6.495146 4.322589 4.049417 3.206580 12 C 6.915333 6.811096 2.892422 4.277681 3.810850 13 C 4.690865 6.139950 2.742673 2.421592 2.516695 14 C 3.350317 4.911971 2.962612 1.379523 1.912003 15 C 3.672703 3.696246 2.422166 2.480042 2.915568 16 C 3.529965 2.338313 3.595453 2.806034 3.125330 17 C 4.630933 1.341323 3.983328 4.131397 4.341491 18 C 5.560876 2.407731 3.567461 5.047874 5.299862 19 C 5.762700 3.569360 2.346561 4.838796 5.070177 20 C 5.092044 4.064562 1.349584 3.786976 4.026209 21 C 2.868220 4.862824 3.273876 2.399984 3.205471 22 C 1.743887 5.000957 4.696144 2.898167 3.850845 23 C 1.714327 5.957923 7.077759 4.493882 5.399865 24 C 2.543478 6.139315 6.694444 4.927460 5.886306 25 C 3.989183 7.168875 7.759399 6.383229 7.345736 26 C 4.701613 8.069732 9.094833 7.342864 8.292092 27 C 6.077725 9.154581 10.147683 8.678333 9.634431 28 C 6.764320 9.432895 10.042256 9.152678 10.117327 29 C 6.301567 8.686955 8.858986 8.413570 9.368918 30 C 4.985122 7.535791 7.637057 7.028446 7.982460 31 C 8.197998 10.696556 11.307978 10.583769 11.548715 32 H 7.359638 6.751354 5.281375 4.629674 3.694524 33 H 7.416775 7.309853 2.677539 4.962932 4.651004 34 H 2.934870 2.588973 4.471178 2.437633 2.760684 35 H 6.167537 2.684421 4.499447 6.011996 6.316081 36 H 3.746195 5.607771 3.092454 3.329522 4.066192 37 H 2.445131 6.539953 8.106524 5.261956 6.109947 38 H 4.422997 8.096983 9.421667 7.191110 8.108113 39 H 6.776183 9.930766 11.161844 9.469996 10.413552 40 H 7.129303 9.154538 9.010569 9.037034 9.975294 41 H 4.921205 7.096675 6.714306 6.584915 7.511480 42 H 5.274707 6.512141 2.259938 3.356485 3.552074 43 H 4.719444 6.961877 3.799332 2.588712 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186093 6.617651 6.142447 0.000000 10 N 15.687049 14.232504 13.667408 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816846 15.420312 12 C 1.321707 2.198746 1.341367 7.191889 14.597573 13 C 3.609449 2.431813 1.454708 4.896510 12.341262 14 C 4.488262 2.868851 2.438500 3.775517 11.377233 15 C 4.922478 3.706735 3.268936 3.606722 10.989332 16 C 5.563653 4.201005 4.199684 4.019362 11.130697 17 C 6.142130 5.139963 5.125367 4.814770 11.369213 18 C 6.390257 5.798556 5.483508 5.080193 11.231794 19 C 5.600085 5.264682 4.682380 5.041979 11.461905 20 C 4.699380 4.181893 3.470495 4.539560 11.508112 21 C 5.779415 4.328920 3.756695 2.409663 9.955122 22 C 7.087364 5.392616 5.042708 1.300335 8.874979 23 C 9.194311 7.252232 7.177297 2.307994 7.766165 24 C 9.303934 7.563770 7.249466 1.377726 6.863549 25 C 10.631861 8.976228 8.576405 2.459623 5.388564 26 C 11.808862 10.034551 9.739302 3.741038 4.831527 27 C 13.044154 11.337004 10.975085 4.879661 3.508947 28 C 13.218376 11.684895 11.179544 5.072718 2.596034 29 C 12.188285 10.800505 10.192089 4.226241 3.509628 30 C 10.859826 9.426193 8.851232 2.840470 4.833159 31 C 14.580452 13.093823 12.552307 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572251 16.179638 33 H 2.152411 3.226342 2.129124 7.332496 14.510527 34 H 5.895704 4.210860 4.476897 4.112600 11.214850 35 H 7.432477 6.882865 6.562947 5.482122 10.940607 36 H 6.022576 4.875159 4.031633 2.566618 9.718067 37 H 10.053616 8.029469 8.069643 3.351218 7.730199 38 H 11.847465 9.944740 9.784575 4.095374 5.635197 39 H 13.955357 12.176193 11.878825 5.845192 3.487826 40 H 12.509876 11.279365 10.571317 4.860794 3.489042 41 H 10.082454 8.799886 8.125087 2.466780 5.651722 42 H 3.931609 3.305279 2.069690 4.942468 12.126547 43 H 4.146897 2.792826 2.085988 5.114055 12.434315 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061078 3.621689 1.516433 0.000000 15 C 4.643436 4.124110 2.680859 1.558252 0.000000 16 C 5.044051 5.059075 3.892164 2.586814 1.482898 17 C 5.750006 5.746711 4.983453 3.820583 2.455483 18 C 6.301489 5.866999 5.296092 4.364250 2.818222 19 C 5.736744 4.917237 4.478466 3.862046 2.419304 20 C 4.803502 3.856170 3.151696 2.664491 1.473072 21 C 5.478313 4.791881 2.596580 1.470828 1.576191 22 C 6.614615 6.176442 3.879823 2.616659 2.672785 23 C 8.507767 8.405663 6.081319 4.784641 4.870081 24 C 8.801029 8.378536 6.032537 4.829449 4.728075 25 C 10.201196 9.648705 7.309972 6.184379 5.971415 26 C 11.284954 10.869586 8.487025 7.328483 7.192471 27 C 12.578093 12.062128 9.691757 8.580193 8.371451 28 C 12.888229 12.166328 9.869902 8.845987 8.515222 29 C 11.961641 11.098209 8.886983 7.934160 7.522587 30 C 10.595865 9.793552 7.559030 6.563240 6.187762 31 C 14.288069 13.505556 11.231987 10.244193 9.878048 32 H 1.080307 3.136552 4.463511 4.877409 5.409319 33 H 3.151943 1.080351 2.873389 4.068343 4.438802 34 H 5.145183 5.494989 4.171292 2.767290 2.225221 35 H 7.367400 6.915526 6.323492 5.352825 3.797247 36 H 5.947498 4.884286 2.758836 2.182964 2.210341 37 H 9.279940 9.328797 7.024323 5.724128 5.842190 38 H 11.210746 10.982437 8.583672 7.380127 7.363759 39 H 13.430768 13.001984 10.606535 9.474509 9.311865 40 H 12.393064 11.380191 9.274818 8.418423 7.924782 41 H 9.920171 8.982578 6.848570 5.939007 5.479304 42 H 4.144651 2.665351 1.087160 2.176873 2.906562 43 H 3.899544 3.168853 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056138 3.629446 2.650219 22 C 3.091375 4.136458 4.653190 4.583652 3.877042 23 C 4.717543 5.571825 6.311925 6.615656 6.136516 24 C 4.830116 5.572394 6.004013 6.184084 5.776651 25 C 6.089638 6.658265 6.901653 7.105755 6.845812 26 C 7.166511 7.723442 8.080879 8.394227 8.152828 27 C 8.374487 8.828497 9.053100 9.367060 9.216970 28 C 8.649881 9.005256 9.004013 9.227795 9.162641 29 C 7.792760 8.121693 7.972594 8.082292 8.030862 30 C 6.479046 6.906794 6.853406 6.937749 6.789117 31 C 10.016944 10.300995 10.216641 10.444726 10.447292 32 H 5.567959 6.196262 6.874460 6.464302 5.641555 33 H 5.546637 6.151539 6.027450 4.908728 3.894632 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478394 4.387177 4.373181 3.697771 2.727722 37 H 5.536920 6.333495 7.163368 7.574210 7.140091 38 H 7.219630 7.850940 8.391711 8.768843 8.464153 39 H 9.239427 9.694844 9.991664 10.363361 10.213670 40 H 8.287923 8.528772 8.198492 8.225792 8.250238 41 H 5.925456 6.327785 6.123316 6.072028 5.924714 42 H 4.312703 5.251540 5.268023 4.250260 2.950202 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518315 4.953759 3.764739 2.421975 30 C 5.127583 4.132146 3.772638 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305173 7.330619 9.053264 9.468551 10.898845 33 H 5.003999 6.455431 8.789830 8.599769 9.773846 34 H 2.962804 3.063359 4.266263 4.680882 6.028070 35 H 4.866812 5.269603 6.682025 6.286920 6.999373 36 H 1.085497 2.131484 4.486515 3.911617 4.944741 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293339 4.840449 2.722216 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951780 6.156545 5.896939 4.634909 3.406481 41 H 4.471475 3.734003 4.039337 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199576 7.344304 43 H 3.083858 4.111750 6.089265 6.130102 7.404865 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920904 13.241750 13.624791 12.751694 11.375599 33 H 11.052188 12.175094 12.160377 11.019392 9.770334 34 H 6.958665 8.237722 8.685491 7.971860 6.641730 35 H 8.126879 8.982968 8.853347 7.840455 6.847849 36 H 6.263561 7.328279 7.311902 6.226952 4.936428 37 H 2.911912 4.245796 5.282118 5.310820 4.312795 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718253 9.743321 8.659617 7.392052 43 H 8.494892 9.710529 9.964044 9.061208 7.747577 31 32 33 34 35 31 C 0.000000 32 H 15.038337 0.000000 33 H 13.451086 4.167932 0.000000 34 H 10.082479 5.538365 6.120288 0.000000 35 H 9.980135 7.909621 7.018580 4.186001 0.000000 36 H 8.631228 6.871813 4.861309 3.973702 5.112442 37 H 6.624397 9.746575 9.767516 4.957655 7.475125 38 H 4.586959 11.773166 11.262485 6.851217 8.501536 39 H 2.673584 14.054972 13.153435 9.021895 9.904606 40 H 2.673909 13.227799 11.204157 8.587525 8.000989 41 H 4.600792 10.747699 8.889146 6.239829 6.156413 42 H 11.051684 5.193963 2.567905 4.797552 6.237052 43 H 11.325530 4.806544 3.519897 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612556 2.250487 0.000000 39 H 8.327229 4.698246 2.460648 0.000000 40 H 6.549915 6.332836 4.958746 4.300927 0.000000 41 H 4.134333 4.786145 4.295675 4.958125 2.483391 42 H 2.487268 7.485552 8.830608 10.684831 8.928122 43 H 3.236242 6.968636 8.521841 10.577413 9.503024 41 42 43 41 H 0.000000 42 H 6.577484 0.000000 43 H 7.124369 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270221 0.0637335 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7340242010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000009 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3313 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1179 220. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000057 -0.000000304 -0.000000888 2 9 -0.000000129 0.000001184 0.000000418 3 9 -0.000000256 0.000001371 0.000000724 4 8 -0.000000023 0.000000830 -0.000000994 5 1 -0.000000102 0.000001387 -0.000000881 6 7 -0.000000308 0.000002780 -0.000000144 7 7 -0.000000329 0.000001908 -0.000000870 8 7 -0.000000146 0.000001946 -0.000000430 9 7 0.000000061 -0.000000607 0.000000154 10 7 0.000000463 -0.000003766 0.000000972 11 6 -0.000000347 0.000002601 -0.000000690 12 6 -0.000000351 0.000002198 -0.000000294 13 6 -0.000000112 0.000001182 -0.000000395 14 6 -0.000000184 0.000000668 -0.000000396 15 6 0.000000008 0.000000957 0.000000254 16 6 -0.000000241 0.000000946 0.000000022 17 6 -0.000000408 0.000000888 0.000000433 18 6 -0.000000158 0.000001241 0.000001086 19 6 -0.000000295 0.000000945 0.000001176 20 6 -0.000000498 0.000001280 0.000000677 21 6 -0.000000007 0.000000428 -0.000000209 22 6 0.000000100 -0.000000190 -0.000000312 23 6 0.000000274 -0.000000854 -0.000000823 24 6 0.000000209 -0.000001175 -0.000000330 25 6 0.000000268 -0.000001693 -0.000000047 26 6 0.000000444 -0.000002137 -0.000000379 27 6 0.000000428 -0.000002794 -0.000000060 28 6 0.000000400 -0.000002821 0.000000422 29 6 0.000000318 -0.000002231 0.000000653 30 6 0.000000186 -0.000001801 0.000000511 31 6 0.000000428 -0.000003330 0.000000859 32 1 -0.000000360 0.000002914 -0.000000948 33 1 -0.000000368 0.000002057 0.000000274 34 1 -0.000000078 0.000000825 -0.000000392 35 1 -0.000000362 0.000000832 0.000001427 36 1 -0.000000052 0.000000187 0.000000265 37 1 0.000000370 -0.000001088 -0.000001109 38 1 0.000000474 -0.000002043 -0.000000730 39 1 0.000000555 -0.000003022 -0.000000289 40 1 0.000000204 -0.000002398 0.000001218 41 1 0.000000109 -0.000001434 0.000000761 42 1 -0.000000170 0.000001118 0.000000037 43 1 -0.000000074 0.000001016 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003766 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 0.000000192 RMS 0.000000059 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 60 DE= -2.77D-11 DEPred=-5.46D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00187 0.00206 0.00630 0.00786 Eigenvalues --- 0.01203 0.01516 0.01574 0.01698 0.01776 Eigenvalues --- 0.01794 0.01878 0.01909 0.01977 0.02096 Eigenvalues --- 0.02106 0.02143 0.02151 0.02164 0.02188 Eigenvalues --- 0.02201 0.02214 0.02238 0.02258 0.02399 Eigenvalues --- 0.02437 0.02501 0.02555 0.02587 0.02608 Eigenvalues --- 0.03024 0.03537 0.04714 0.05284 0.05660 Eigenvalues --- 0.05806 0.05941 0.06657 0.07051 0.07331 Eigenvalues --- 0.07946 0.08415 0.09100 0.10029 0.12285 Eigenvalues --- 0.12973 0.14038 0.15570 0.15819 0.15933 Eigenvalues --- 0.15986 0.15999 0.16007 0.16029 0.16100 Eigenvalues --- 0.16363 0.16932 0.18044 0.19600 0.20980 Eigenvalues --- 0.21999 0.22309 0.22814 0.22999 0.23890 Eigenvalues --- 0.23924 0.24265 0.24339 0.24624 0.24991 Eigenvalues --- 0.25219 0.25698 0.26172 0.27449 0.28748 Eigenvalues --- 0.29769 0.30515 0.30909 0.31711 0.32511 Eigenvalues --- 0.33253 0.33584 0.34328 0.34852 0.34962 Eigenvalues --- 0.35100 0.35219 0.35260 0.35327 0.35412 Eigenvalues --- 0.35444 0.35525 0.35570 0.35790 0.35980 Eigenvalues --- 0.36076 0.37234 0.37750 0.39983 0.42136 Eigenvalues --- 0.42501 0.43429 0.45236 0.45766 0.46261 Eigenvalues --- 0.46499 0.47744 0.48384 0.48722 0.49166 Eigenvalues --- 0.50560 0.51333 0.51954 0.52657 0.54212 Eigenvalues --- 0.55325 0.55921 0.56908 0.58816 0.60863 Eigenvalues --- 0.64369 0.69584 1.29888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.29808537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37394 0.62606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.180762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612499 5.315357 7.281430 2 9 0 -1.115669 7.945797 3.831375 3 9 0 3.888858 9.618384 3.864485 4 8 0 3.105096 5.629125 4.901135 5 1 0 3.257144 5.388174 3.965628 6 7 0 5.277056 7.434523 0.956561 7 7 0 4.369501 6.034445 2.467806 8 7 0 4.958077 7.079228 3.088881 9 7 0 2.047212 7.544763 8.477738 10 7 0 -0.367760 9.397647 15.460554 11 6 0 4.583834 6.293999 1.190468 12 6 0 5.490528 7.902973 2.173892 13 6 0 4.934249 7.174468 4.540272 14 6 0 3.530664 6.931661 5.060429 15 6 0 2.415904 8.011404 4.920376 16 6 0 1.057802 7.521383 4.582108 17 6 0 0.114239 8.377778 4.147390 18 6 0 0.348407 9.808778 4.259108 19 6 0 1.637501 10.186837 4.203014 20 6 0 2.661777 9.350703 4.358444 21 6 0 3.062559 7.583969 6.292788 22 6 0 2.279405 6.924840 7.358518 23 6 0 0.980519 5.534060 8.859937 24 6 0 1.311184 6.769195 9.346579 25 6 0 0.950138 7.317846 10.667414 26 6 0 0.332447 6.522214 11.641490 27 6 0 -0.010148 7.052483 12.875011 28 6 0 0.268337 8.396470 13.151351 29 6 0 0.890065 9.200413 12.190010 30 6 0 1.226976 8.659688 10.958149 31 6 0 -0.084016 8.951162 14.430550 32 1 0 4.227285 5.638197 0.409533 33 1 0 6.007566 8.813865 2.438669 34 1 0 0.825967 6.470182 4.700507 35 1 0 -0.477037 10.446104 4.570788 36 1 0 3.689896 8.376068 6.689436 37 1 0 0.405202 4.750898 9.331427 38 1 0 0.122536 5.476863 11.442779 39 1 0 -0.487359 6.433525 13.626267 40 1 0 1.103985 10.240037 12.411332 41 1 0 1.708220 9.272562 10.205402 42 1 0 5.317385 8.152117 4.821919 43 1 0 5.576970 6.395816 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701986 5.067638 4.278315 0.977931 0.000000 6 N 7.610769 7.028008 3.892603 4.851446 4.161979 7 N 5.593668 5.966547 3.876384 2.772020 1.974456 8 N 5.646379 6.180019 2.862186 2.969950 2.553727 9 N 2.567174 5.635009 5.382720 4.192956 5.145284 10 N 9.353320 11.743297 12.354609 11.737284 12.702328 11 C 6.847363 6.495165 4.322602 4.049416 3.206577 12 C 6.915332 6.811089 2.892419 4.277678 3.810845 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915573 16 C 3.529955 2.338313 3.595452 2.806035 3.125337 17 C 4.630919 1.341323 3.983326 4.131398 4.341500 18 C 5.560863 2.407732 3.567461 5.047874 5.299870 19 C 5.762689 3.569359 2.346561 4.838796 5.070184 20 C 5.092037 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862825 3.273877 2.399984 3.205472 22 C 1.743887 5.000962 4.696146 2.898167 3.850846 23 C 1.714327 5.957929 7.077761 4.493883 5.399868 24 C 2.543478 6.139339 6.694449 4.927459 5.886308 25 C 3.989182 7.168913 7.759407 6.383228 7.345737 26 C 4.701613 8.069791 9.094842 7.342859 8.292090 27 C 6.077725 9.154646 10.147694 8.678329 9.634430 28 C 6.764319 9.432949 10.042268 9.152676 10.117328 29 C 6.301566 8.686990 8.858997 8.413570 9.368922 30 C 4.985122 7.535816 7.637067 7.028447 7.982464 31 C 8.197998 10.696615 11.307991 10.583767 11.548716 32 H 7.359639 6.751383 5.281393 4.629673 3.694522 33 H 7.416772 7.309833 2.677522 4.962927 4.650999 34 H 2.934862 2.588973 4.471176 2.437633 2.760690 35 H 6.167521 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092456 3.329522 4.066192 37 H 2.445132 6.539954 8.106525 5.261958 6.109951 38 H 4.422997 8.097052 9.421674 7.191103 8.108109 39 H 6.776183 9.930843 11.161855 9.469991 10.413549 40 H 7.129303 9.154565 9.010581 9.037036 9.975299 41 H 4.921204 7.096680 6.714314 6.584918 7.511486 42 H 5.274712 6.512138 2.259936 3.356485 3.552072 43 H 4.719453 6.961879 3.799332 2.588715 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142445 0.000000 10 N 15.687052 14.232508 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191885 14.597568 13 C 3.609450 2.431812 1.454708 4.896503 12.341248 14 C 4.488261 2.868857 2.438501 3.775516 11.377232 15 C 4.922480 3.706752 3.268940 3.606731 10.989349 16 C 5.563653 4.201024 4.199687 4.019379 11.130731 17 C 6.142133 5.139987 5.125372 4.814790 11.369263 18 C 6.390265 5.798582 5.483515 5.080210 11.231844 19 C 5.600094 5.264706 4.682388 5.041992 11.461941 20 C 4.699386 4.181913 3.470502 4.539569 11.508134 21 C 5.779415 4.328927 3.756697 2.409663 9.955122 22 C 7.087364 5.392621 5.042709 1.300335 8.874979 23 C 9.194310 7.252236 7.177298 2.307995 7.766164 24 C 9.303934 7.563774 7.249464 1.377726 6.863549 25 C 10.631862 8.976232 8.576402 2.459623 5.388564 26 C 11.808859 10.034551 9.739293 3.741036 4.831527 27 C 13.044153 11.337003 10.975077 4.879660 3.508947 28 C 13.218378 11.684898 11.179539 5.072718 2.596034 29 C 12.188290 10.800513 10.192090 4.226243 3.509628 30 C 10.859830 9.426202 8.851234 2.840472 4.833159 31 C 14.580455 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572260 16.179652 33 H 2.152411 3.226342 2.129124 7.332488 14.510516 34 H 5.895699 4.210873 4.476897 4.112619 11.214885 35 H 7.432485 6.882892 6.562954 5.482141 10.940668 36 H 6.022577 4.875164 4.031634 2.566613 9.718061 37 H 10.053615 8.029474 8.069645 3.351218 7.730196 38 H 11.847458 9.944735 9.784562 4.095371 5.635197 39 H 13.955354 12.176190 11.878813 5.845190 3.487826 40 H 12.509884 11.279375 10.571321 4.860796 3.489042 41 H 10.082462 8.799898 8.125094 2.466785 5.651722 42 H 3.931610 3.305279 2.069690 4.942461 12.126532 43 H 4.146898 2.792819 2.085987 5.114041 12.434285 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621687 1.516433 0.000000 15 C 4.643448 4.124106 2.680859 1.558252 0.000000 16 C 5.044065 5.059069 3.892164 2.586814 1.482898 17 C 5.750026 5.746706 4.983454 3.820583 2.455484 18 C 6.301513 5.866996 5.296093 4.364250 2.818222 19 C 5.736767 4.917234 4.478466 3.862046 2.419304 20 C 4.803520 3.856167 3.151696 2.664491 1.473072 21 C 5.478317 4.791879 2.596580 1.470828 1.576190 22 C 6.614619 6.176439 3.879822 2.616659 2.672786 23 C 8.507770 8.405661 6.081318 4.784641 4.870083 24 C 8.801034 8.378533 6.032531 4.829448 4.728082 25 C 10.201201 9.648701 7.309963 6.184378 5.971426 26 C 11.284956 10.869577 8.487009 7.328479 7.192486 27 C 12.578096 12.062119 9.691740 8.580189 8.371468 28 C 12.888236 12.166324 9.869889 8.845986 8.515237 29 C 11.961650 11.098208 8.886978 7.934162 7.522599 30 C 10.595874 9.793552 7.559027 6.563242 6.187771 31 C 14.288076 13.505551 11.231974 10.244192 9.878064 32 H 1.080307 3.136552 4.463511 4.877413 5.409336 33 H 3.151943 1.080351 2.873390 4.068337 4.438789 34 H 5.145189 5.494980 4.171292 2.767290 2.225221 35 H 7.367425 6.915523 6.323492 5.352824 3.797247 36 H 5.947502 4.884285 2.758834 2.182964 2.210341 37 H 9.279943 9.328796 7.024324 5.724130 5.842191 38 H 11.210744 10.982424 8.583650 7.380120 7.363774 39 H 13.430769 13.001973 10.606514 9.474504 9.311883 40 H 12.393076 11.380194 9.274816 8.418426 7.924793 41 H 9.920183 8.982582 6.848574 5.939012 5.479309 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899540 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136462 4.653192 4.583653 3.877043 23 C 4.717547 5.571829 6.311926 6.615655 6.136516 24 C 4.830132 5.572413 6.004029 6.184094 5.776658 25 C 6.089661 6.658295 6.901681 7.105775 6.845824 26 C 7.166544 7.723488 8.080923 8.394257 8.152845 27 C 8.374523 8.828547 9.053149 9.367094 9.216990 28 C 8.649911 9.005299 9.004055 9.227825 9.162660 29 C 7.792782 8.121722 7.972622 8.082313 8.030876 30 C 6.479063 6.906815 6.853425 6.937763 6.789128 31 C 10.016977 10.301041 10.216689 10.444760 10.447312 32 H 5.567979 6.196291 6.874494 6.464333 5.641578 33 H 5.546621 6.151521 6.027432 4.908710 3.894616 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727722 37 H 5.536922 6.333495 7.163365 7.574207 7.140091 38 H 7.219667 7.850992 8.391760 8.768875 8.464171 39 H 9.239468 9.694903 9.991722 10.363401 10.213693 40 H 8.287941 8.528795 8.198514 8.225810 8.250251 41 H 5.925462 6.327789 6.123319 6.072031 5.924719 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305180 7.330625 9.053268 9.468558 10.898854 33 H 5.003992 6.455425 8.789824 8.599762 9.773837 34 H 2.962807 3.063367 4.266272 4.680901 6.028095 35 H 4.866810 5.269603 6.682025 6.286937 6.999405 36 H 1.085497 2.131483 4.486515 3.911613 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840446 2.722219 2.734422 2.162253 39 H 8.228326 6.868846 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471480 3.734006 4.039334 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199570 7.344295 43 H 3.083856 4.111746 6.089263 6.130090 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624803 12.751707 11.375612 33 H 11.052174 12.175080 12.160367 11.019387 9.770330 34 H 6.958701 8.237760 8.685523 7.971883 6.641749 35 H 8.126931 8.983027 8.853397 7.840488 6.847870 36 H 6.263551 7.328270 7.311896 6.226950 4.936428 37 H 2.911914 4.245797 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603066 9.718235 9.743307 8.659610 7.392049 43 H 8.494861 9.710497 9.964018 9.061192 7.747566 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451076 4.167932 0.000000 34 H 10.082513 5.538376 6.120272 0.000000 35 H 9.980192 7.909656 7.018562 4.186002 0.000000 36 H 8.631222 6.871820 4.861305 3.973705 5.112441 37 H 6.624394 9.746579 9.767512 4.957661 7.475119 38 H 4.586959 11.773169 11.262467 6.851258 8.501595 39 H 2.673584 14.054980 13.153418 9.021938 9.904675 40 H 2.673909 13.227815 11.204154 8.587545 8.001014 41 H 4.600792 10.747713 8.889146 6.239838 6.156413 42 H 11.051670 5.193964 2.567906 4.797550 6.237048 43 H 11.325501 4.806539 3.519904 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612543 2.250496 0.000000 39 H 8.327217 4.698249 2.460649 0.000000 40 H 6.549916 6.332831 4.958746 4.300927 0.000000 41 H 4.134339 4.786139 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830585 10.684809 8.928120 43 H 3.236237 6.968637 8.521803 10.577375 9.503013 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124369 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329741676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000055 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2489 1738. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000253 -0.000000103 -0.000000953 2 9 -0.000000263 0.000001110 0.000000374 3 9 -0.000000290 0.000001451 0.000000778 4 8 -0.000000070 0.000000924 -0.000000801 5 1 -0.000000052 0.000001272 -0.000001120 6 7 -0.000000458 0.000002661 -0.000000295 7 7 -0.000000242 0.000002097 -0.000000767 8 7 -0.000000299 0.000001718 -0.000000392 9 7 0.000000165 -0.000000747 -0.000000118 10 7 0.000000496 -0.000003835 0.000000888 11 6 -0.000000236 0.000002592 -0.000000788 12 6 -0.000000348 0.000002226 -0.000000030 13 6 -0.000000160 0.000001136 -0.000000328 14 6 -0.000000010 0.000001025 -0.000000387 15 6 -0.000000205 0.000000731 0.000000140 16 6 -0.000000195 0.000000948 0.000000056 17 6 -0.000000125 0.000001207 0.000000497 18 6 -0.000000348 0.000000903 0.000001121 19 6 -0.000000442 0.000001159 0.000001197 20 6 -0.000000219 0.000001100 0.000000598 21 6 -0.000000098 0.000000255 -0.000000013 22 6 0.000000063 -0.000000152 -0.000000289 23 6 0.000000238 -0.000000940 -0.000000755 24 6 0.000000192 -0.000001059 -0.000000298 25 6 0.000000275 -0.000001677 -0.000000008 26 6 0.000000374 -0.000002115 -0.000000303 27 6 0.000000461 -0.000002734 -0.000000139 28 6 0.000000400 -0.000002802 0.000000437 29 6 0.000000293 -0.000002336 0.000000762 30 6 0.000000244 -0.000001781 0.000000521 31 6 0.000000424 -0.000003255 0.000000878 32 1 -0.000000364 0.000002920 -0.000000991 33 1 -0.000000377 0.000002152 0.000000240 34 1 -0.000000089 0.000000865 -0.000000362 35 1 -0.000000288 0.000000866 0.000001374 36 1 -0.000000068 0.000000196 0.000000203 37 1 0.000000307 -0.000001167 -0.000001090 38 1 0.000000408 -0.000002063 -0.000000770 39 1 0.000000509 -0.000003031 -0.000000307 40 1 0.000000244 -0.000002398 0.000001214 41 1 0.000000138 -0.000001432 0.000000762 42 1 -0.000000156 0.000001077 0.000000015 43 1 -0.000000082 0.000001039 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 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 0.000000129 RMS 0.000000034 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 61 DE= 1.55D-11 DEPred=-6.18D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00070 0.00189 0.00261 0.00554 0.00825 Eigenvalues --- 0.01170 0.01518 0.01568 0.01728 0.01730 Eigenvalues --- 0.01790 0.01878 0.01899 0.01986 0.02095 Eigenvalues --- 0.02100 0.02136 0.02145 0.02158 0.02187 Eigenvalues --- 0.02200 0.02213 0.02235 0.02255 0.02399 Eigenvalues --- 0.02445 0.02500 0.02546 0.02580 0.02618 Eigenvalues --- 0.03030 0.03523 0.04680 0.05299 0.05670 Eigenvalues --- 0.05701 0.05936 0.06679 0.06791 0.07345 Eigenvalues --- 0.07915 0.08363 0.09145 0.10420 0.12366 Eigenvalues --- 0.12990 0.14053 0.15538 0.15835 0.15929 Eigenvalues --- 0.15988 0.15996 0.16002 0.16007 0.16096 Eigenvalues --- 0.16410 0.16813 0.18025 0.19553 0.20953 Eigenvalues --- 0.21981 0.22308 0.22813 0.22856 0.23815 Eigenvalues --- 0.23938 0.24264 0.24346 0.24624 0.24988 Eigenvalues --- 0.25210 0.25734 0.26181 0.27490 0.28576 Eigenvalues --- 0.29441 0.29772 0.30914 0.31532 0.32480 Eigenvalues --- 0.32728 0.33326 0.34325 0.34830 0.34960 Eigenvalues --- 0.35037 0.35099 0.35270 0.35294 0.35402 Eigenvalues --- 0.35434 0.35463 0.35555 0.35742 0.35963 Eigenvalues --- 0.36072 0.36275 0.37529 0.39874 0.42068 Eigenvalues --- 0.42505 0.43657 0.45745 0.45888 0.46303 Eigenvalues --- 0.46420 0.47670 0.48228 0.48861 0.49236 Eigenvalues --- 0.50415 0.51073 0.51510 0.52695 0.52898 Eigenvalues --- 0.54842 0.55419 0.56810 0.58725 0.60359 Eigenvalues --- 0.64395 0.67400 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.59823218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68940 0.31060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000017 0.000004 NO Predicted change in Energy=-1.524049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612530 5.315344 7.281440 2 9 0 -1.115670 7.945798 3.831407 3 9 0 3.888860 9.618382 3.864485 4 8 0 3.105102 5.629120 4.901134 5 1 0 3.257139 5.388174 3.965625 6 7 0 5.277045 7.434530 0.956552 7 7 0 4.369477 6.034458 2.467795 8 7 0 4.958071 7.079229 3.088872 9 7 0 2.047222 7.544759 8.477738 10 7 0 -0.367798 9.397662 15.460534 11 6 0 4.583808 6.294015 1.190457 12 6 0 5.490530 7.902971 2.173884 13 6 0 4.934253 7.174463 4.540263 14 6 0 3.530671 6.931657 5.060428 15 6 0 2.415911 8.011400 4.920383 16 6 0 1.057807 7.521381 4.582123 17 6 0 0.114241 8.377778 4.147413 18 6 0 0.348411 9.808777 4.259132 19 6 0 1.637505 10.186835 4.203029 20 6 0 2.661782 9.350699 4.358450 21 6 0 3.062573 7.583963 6.292790 22 6 0 2.279423 6.924833 7.358522 23 6 0 0.980544 5.534049 8.859945 24 6 0 1.311197 6.769190 9.346581 25 6 0 0.950142 7.317845 10.667412 26 6 0 0.332441 6.522217 11.641485 27 6 0 -0.010164 7.052490 12.875002 28 6 0 0.268320 8.396478 13.151340 29 6 0 0.890058 9.200417 12.190001 30 6 0 1.226979 8.659687 10.958145 31 6 0 -0.084044 8.951174 14.430534 32 1 0 4.227245 5.638222 0.409521 33 1 0 6.007582 8.813855 2.438663 34 1 0 0.825971 6.470180 4.700523 35 1 0 -0.477029 10.446104 4.570819 36 1 0 3.689912 8.376062 6.689437 37 1 0 0.405232 4.750885 9.331437 38 1 0 0.122527 5.476866 11.442775 39 1 0 -0.487383 6.433535 13.626255 40 1 0 1.103978 10.240040 12.411322 41 1 0 1.708230 9.272558 10.205401 42 1 0 5.317394 8.152111 4.821912 43 1 0 5.576975 6.395809 4.960032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124947 0.000000 3 F 5.947553 5.276737 0.000000 4 O 2.827027 4.932163 4.195608 0.000000 5 H 3.701982 5.067634 4.278313 0.977931 0.000000 6 N 7.610770 7.028014 3.892600 4.851450 4.161984 7 N 5.593663 5.966532 3.876370 2.772018 1.974455 8 N 5.646376 6.180019 2.862181 2.969951 2.553730 9 N 2.567174 5.634990 5.382718 4.192956 5.145283 10 N 9.353320 11.743245 12.354602 11.737285 12.702326 11 C 6.847361 6.495156 4.322591 4.049417 3.206580 12 C 6.915332 6.811101 2.892423 4.277682 3.810850 13 C 4.690866 6.139952 2.742674 2.421592 2.516695 14 C 3.350317 4.911971 2.962612 1.379523 1.912003 15 C 3.672701 3.696246 2.422166 2.480042 2.915569 16 C 3.529961 2.338312 3.595453 2.806036 3.125333 17 C 4.630927 1.341323 3.983327 4.131399 4.341496 18 C 5.560870 2.407732 3.567461 5.047875 5.299866 19 C 5.762695 3.569359 2.346562 4.838797 5.070180 20 C 5.092041 4.064562 1.349584 3.786976 4.026211 21 C 2.868220 4.862823 3.273878 2.399984 3.205471 22 C 1.743887 5.000956 4.696146 2.898167 3.850844 23 C 1.714327 5.957922 7.077761 4.493881 5.399864 24 C 2.543478 6.139319 6.694447 4.927459 5.886305 25 C 3.989182 7.168882 7.759404 6.383228 7.345735 26 C 4.701613 8.069754 9.094838 7.342860 8.292089 27 C 6.077725 9.154602 10.147689 8.678330 9.634428 28 C 6.764319 9.432905 10.042262 9.152676 10.117326 29 C 6.301566 8.686951 8.858992 8.413570 9.368919 30 C 4.985122 7.535784 7.637062 7.028446 7.982461 31 C 8.197998 10.696566 11.307985 10.583768 11.548714 32 H 7.359637 6.751366 5.281377 4.629674 3.694523 33 H 7.416775 7.309855 2.677539 4.962931 4.651004 34 H 2.934868 2.588974 4.471177 2.437634 2.760686 35 H 6.167529 2.684422 4.499447 6.011996 6.316085 36 H 3.746195 5.607769 3.092457 3.329522 4.066192 37 H 2.445132 6.539949 8.106525 5.261955 6.109947 38 H 4.422997 8.097017 9.421671 7.191105 8.108109 39 H 6.776183 9.930797 11.161850 9.469992 10.413549 40 H 7.129303 9.154525 9.010575 9.037035 9.975296 41 H 4.921204 7.096654 6.714310 6.584917 7.511482 42 H 5.274708 6.512140 2.259938 3.356485 3.552074 43 H 4.719445 6.961879 3.799333 2.588713 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617651 6.142446 0.000000 10 N 15.687052 14.232504 13.667407 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816847 15.420314 12 C 1.321707 2.198746 1.341367 7.191889 14.597574 13 C 3.609449 2.431812 1.454708 4.896507 12.341258 14 C 4.488262 2.868852 2.438500 3.775517 11.377233 15 C 4.922480 3.706738 3.268937 3.606725 10.989338 16 C 5.563656 4.201010 4.199686 4.019367 11.130705 17 C 6.142137 5.139971 5.125371 4.814774 11.369222 18 C 6.390267 5.798564 5.483512 5.080194 11.231802 19 C 5.600093 5.264689 4.682384 5.041981 11.461912 20 C 4.699385 4.181897 3.470497 4.539564 11.508119 21 C 5.779416 4.328921 3.756696 2.409663 9.955123 22 C 7.087365 5.392616 5.042708 1.300335 8.874979 23 C 9.194311 7.252231 7.177297 2.307995 7.766164 24 C 9.303935 7.563770 7.249465 1.377726 6.863549 25 C 10.631862 8.976227 8.576404 2.459623 5.388564 26 C 11.808861 10.034549 9.739297 3.741037 4.831527 27 C 13.044154 11.337001 10.975081 4.879661 3.508948 28 C 13.218378 11.684895 11.179542 5.072718 2.596034 29 C 12.188289 10.800507 10.192091 4.226243 3.509628 30 C 10.859829 9.426196 8.851234 2.840471 4.833159 31 C 14.580455 13.093823 12.552306 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572253 16.179641 33 H 2.152411 3.226342 2.129124 7.332495 14.510528 34 H 5.895705 4.210862 4.476897 4.112606 11.214859 35 H 7.432487 6.882874 6.562951 5.482122 10.940615 36 H 6.022577 4.875160 4.031634 2.566616 9.718066 37 H 10.053616 8.029469 8.069643 3.351218 7.730197 38 H 11.847462 9.944735 9.784567 4.095372 5.635197 39 H 13.955356 12.176189 11.878818 5.845191 3.487826 40 H 12.509881 11.279369 10.571322 4.860795 3.489042 41 H 10.082459 8.799891 8.125093 2.466784 5.651722 42 H 3.931610 3.305279 2.069690 4.942466 12.126544 43 H 4.146896 2.792825 2.085988 5.114050 12.434307 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061078 3.621690 1.516433 0.000000 15 C 4.643439 4.124111 2.680858 1.558252 0.000000 16 C 5.044057 5.059077 3.892164 2.586815 1.482898 17 C 5.750016 5.746716 4.983454 3.820583 2.455483 18 C 6.301500 5.867005 5.296092 4.364250 2.818222 19 C 5.736753 4.917241 4.478466 3.862046 2.419303 20 C 4.803507 3.856172 3.151696 2.664490 1.473072 21 C 5.478314 4.791881 2.596580 1.470828 1.576190 22 C 6.614616 6.176442 3.879822 2.616659 2.672785 23 C 8.507767 8.405663 6.081318 4.784640 4.870082 24 C 8.801030 8.378536 6.032535 4.829448 4.728077 25 C 10.201197 9.648705 7.309969 6.184379 5.971419 26 C 11.284954 10.869583 8.487017 7.328481 7.192478 27 C 12.578093 12.062125 9.691749 8.580191 8.371458 28 C 12.888231 12.166329 9.869898 8.845987 8.515227 29 C 11.961644 11.098212 8.886985 7.934162 7.522589 30 C 10.595868 9.793555 7.559033 6.563242 6.187763 31 C 14.288071 13.505557 11.231984 10.244193 9.878053 32 H 1.080307 3.136551 4.463511 4.877410 5.409323 33 H 3.151943 1.080351 2.873389 4.068342 4.438802 34 H 5.145185 5.494989 4.171292 2.767290 2.225221 35 H 7.367412 6.915532 6.323492 5.352824 3.797247 36 H 5.947499 4.884286 2.758835 2.182964 2.210341 37 H 9.279940 9.328797 7.024322 5.724128 5.842190 38 H 11.210743 10.982430 8.583659 7.380122 7.363768 39 H 13.430767 13.001980 10.606524 9.474506 9.311873 40 H 12.393068 11.380197 9.274823 8.418426 7.924783 41 H 9.920175 8.982584 6.848577 5.939011 5.479302 42 H 4.144651 2.665351 1.087161 2.176873 2.906561 43 H 3.899543 3.168853 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629443 2.650219 22 C 3.091376 4.136457 4.653188 4.583650 3.877042 23 C 4.717543 5.571824 6.311923 6.615654 6.136516 24 C 4.830120 5.572397 6.004014 6.184085 5.776653 25 C 6.089644 6.658271 6.901657 7.105759 6.845816 26 C 7.166525 7.723459 8.080895 8.394239 8.152836 27 C 8.374500 8.828514 9.053116 9.367072 9.216979 28 C 8.649888 9.005264 9.004019 9.227801 9.162647 29 C 7.792760 8.121690 7.972589 8.082291 8.030864 30 C 6.479044 6.906788 6.853398 6.937745 6.789118 31 C 10.016952 10.301003 10.216649 10.444733 10.447298 32 H 5.567965 6.196273 6.874473 6.464312 5.641560 33 H 5.546637 6.151541 6.027453 4.908730 3.894633 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478394 4.387175 4.373177 3.697768 2.727722 37 H 5.536920 6.333492 7.163363 7.574207 7.140091 38 H 7.219649 7.850965 8.391734 8.768859 8.464163 39 H 9.239445 9.694868 9.991686 10.363377 10.213681 40 H 8.287919 8.528763 8.198480 8.225786 8.250238 41 H 5.925447 6.327767 6.123296 6.072015 5.924711 42 H 4.312702 5.251539 5.268021 4.250258 2.950201 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772636 2.485600 1.400608 31 C 8.831384 7.726926 6.621295 5.705640 4.230649 32 H 6.305174 7.330620 9.053264 9.468552 10.898847 33 H 5.003999 6.455431 8.789829 8.599769 9.773845 34 H 2.962805 3.063362 4.266265 4.680888 6.028077 35 H 4.866808 5.269598 6.682021 6.286920 6.999376 36 H 1.085497 2.131483 4.486515 3.911616 4.944740 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471479 3.734005 4.039335 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199574 7.344301 43 H 3.083857 4.111748 6.089263 6.130097 7.404858 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920904 13.241752 13.624794 12.751697 11.375601 33 H 11.052184 12.175091 12.160377 11.019396 9.770338 34 H 6.958680 8.237737 8.685500 7.971862 6.641730 35 H 8.126897 8.982985 8.853353 7.840447 6.847837 36 H 6.263556 7.328275 7.311901 6.226954 4.936431 37 H 2.911913 4.245797 5.282116 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603074 9.718245 9.743317 8.659618 7.392055 43 H 8.494877 9.710515 9.964036 9.061207 7.747578 31 32 33 34 35 31 C 0.000000 32 H 15.038340 0.000000 33 H 13.451087 4.167932 0.000000 34 H 10.082488 5.538367 6.120287 0.000000 35 H 9.980142 7.909635 7.018583 4.186001 0.000000 36 H 8.631227 6.871814 4.861310 3.973704 5.112437 37 H 6.624395 9.746575 9.767516 4.957656 7.475118 38 H 4.586959 11.773166 11.262477 6.851238 8.501563 39 H 2.673584 14.054974 13.153429 9.021914 9.904632 40 H 2.673909 13.227803 11.204163 8.587524 8.000971 41 H 4.600792 10.747702 8.889154 6.239822 6.156385 42 H 11.051681 5.193963 2.567905 4.797552 6.237049 43 H 11.325521 4.806543 3.519897 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612548 2.250493 0.000000 39 H 8.327223 4.698248 2.460648 0.000000 40 H 6.549920 6.332833 4.958746 4.300927 0.000000 41 H 4.134341 4.786141 4.295675 4.958126 2.483391 42 H 2.487268 7.485552 8.830595 10.684820 8.928128 43 H 3.236240 6.968635 8.521819 10.577394 9.503029 41 42 43 41 H 0.000000 42 H 6.577493 0.000000 43 H 7.124379 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270218 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7337704364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000029 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3270 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1280. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000102 -0.000000151 -0.000000925 2 9 -0.000000289 0.000001116 0.000000344 3 9 -0.000000408 0.000001389 0.000000762 4 8 -0.000000034 0.000000973 -0.000000885 5 1 -0.000000059 0.000001312 -0.000001055 6 7 -0.000000456 0.000002698 -0.000000214 7 7 -0.000000097 0.000001945 -0.000000869 8 7 -0.000000217 0.000001859 -0.000000350 9 7 0.000000171 -0.000000693 0.000000012 10 7 0.000000548 -0.000003820 0.000001008 11 6 -0.000000293 0.000002556 -0.000000788 12 6 -0.000000430 0.000002288 -0.000000144 13 6 -0.000000175 0.000001196 -0.000000375 14 6 -0.000000124 0.000000807 -0.000000362 15 6 -0.000000239 0.000000921 0.000000181 16 6 -0.000000097 0.000000911 0.000000079 17 6 -0.000000190 0.000001007 0.000000505 18 6 -0.000000378 0.000001033 0.000000986 19 6 -0.000000264 0.000001165 0.000001130 20 6 -0.000000158 0.000001081 0.000000810 21 6 -0.000000015 0.000000360 -0.000000089 22 6 0.000000040 -0.000000202 -0.000000335 23 6 0.000000216 -0.000000882 -0.000000826 24 6 0.000000215 -0.000001124 -0.000000262 25 6 0.000000268 -0.000001680 -0.000000050 26 6 0.000000366 -0.000002120 -0.000000282 27 6 0.000000495 -0.000002518 -0.000000039 28 6 0.000000385 -0.000002738 0.000000586 29 6 0.000000200 -0.000002438 0.000000895 30 6 0.000000196 -0.000001736 0.000000554 31 6 0.000000464 -0.000003432 0.000000455 32 1 -0.000000287 0.000002865 -0.000000974 33 1 -0.000000421 0.000002150 0.000000255 34 1 -0.000000088 0.000000898 -0.000000397 35 1 -0.000000351 0.000000869 0.000001414 36 1 -0.000000057 0.000000169 0.000000243 37 1 0.000000326 -0.000001136 -0.000001084 38 1 0.000000443 -0.000002077 -0.000000774 39 1 0.000000566 -0.000003030 -0.000000324 40 1 0.000000239 -0.000002438 0.000001191 41 1 0.000000129 -0.000001432 0.000000724 42 1 -0.000000187 0.000001063 0.000000019 43 1 -0.000000055 0.000001019 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 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 0.000000281 RMS 0.000000077 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 62 DE= 2.68D-11 DEPred=-1.52D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00048 0.00191 0.00338 0.00573 0.00774 Eigenvalues --- 0.01183 0.01496 0.01569 0.01715 0.01757 Eigenvalues --- 0.01790 0.01886 0.01898 0.01967 0.02098 Eigenvalues --- 0.02104 0.02136 0.02145 0.02158 0.02188 Eigenvalues --- 0.02201 0.02213 0.02235 0.02260 0.02391 Eigenvalues --- 0.02451 0.02508 0.02559 0.02598 0.02681 Eigenvalues --- 0.03039 0.03506 0.04687 0.05231 0.05677 Eigenvalues --- 0.05828 0.05940 0.06717 0.06842 0.07347 Eigenvalues --- 0.07863 0.08392 0.09121 0.10519 0.12277 Eigenvalues --- 0.13045 0.14118 0.15526 0.15824 0.15943 Eigenvalues --- 0.15984 0.15999 0.16002 0.16008 0.16096 Eigenvalues --- 0.16372 0.16820 0.18022 0.19552 0.20976 Eigenvalues --- 0.21975 0.22332 0.22693 0.22869 0.23799 Eigenvalues --- 0.23909 0.24266 0.24349 0.24625 0.25000 Eigenvalues --- 0.25225 0.25831 0.26300 0.27562 0.28806 Eigenvalues --- 0.29489 0.29810 0.31080 0.31603 0.32509 Eigenvalues --- 0.32656 0.33341 0.34355 0.34800 0.34962 Eigenvalues --- 0.35025 0.35110 0.35267 0.35298 0.35411 Eigenvalues --- 0.35434 0.35457 0.35562 0.35750 0.35965 Eigenvalues --- 0.36081 0.36282 0.37738 0.39904 0.42038 Eigenvalues --- 0.42507 0.43943 0.45440 0.45771 0.46308 Eigenvalues --- 0.46552 0.47818 0.47991 0.49109 0.49319 Eigenvalues --- 0.50456 0.50989 0.51910 0.52655 0.52975 Eigenvalues --- 0.55002 0.55566 0.56781 0.58797 0.60397 Eigenvalues --- 0.64369 0.67306 1.29650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.34784615D-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: 0.50855 0.49145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.721080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612482 5.315368 7.281423 2 9 0 -1.115673 7.945784 3.831355 3 9 0 3.888848 9.618389 3.864477 4 8 0 3.105097 5.629129 4.901139 5 1 0 3.257157 5.388172 3.965636 6 7 0 5.277064 7.434516 0.956567 7 7 0 4.369527 6.034433 2.467818 8 7 0 4.958082 7.079230 3.088888 9 7 0 2.047204 7.544769 8.477736 10 7 0 -0.367729 9.397633 15.460571 11 6 0 4.583861 6.293982 1.190479 12 6 0 5.490523 7.902978 2.173895 13 6 0 4.934246 7.174479 4.540278 14 6 0 3.530659 6.931668 5.060430 15 6 0 2.415896 8.011406 4.920369 16 6 0 1.057797 7.521380 4.582097 17 6 0 0.114232 8.377771 4.147374 18 6 0 0.348394 9.808772 4.259090 19 6 0 1.637487 10.186834 4.203000 20 6 0 2.661766 9.350704 4.358434 21 6 0 3.062547 7.583978 6.292784 22 6 0 2.279394 6.924848 7.358514 23 6 0 0.980505 5.534068 8.859932 24 6 0 1.311176 6.769200 9.346577 25 6 0 0.950136 7.317848 10.667415 26 6 0 0.332427 6.522220 11.641483 27 6 0 -0.010159 7.052485 12.875008 28 6 0 0.268352 8.396464 13.151361 29 6 0 0.890097 9.200403 12.190027 30 6 0 1.227000 8.659682 10.958162 31 6 0 -0.083992 8.951151 14.430564 32 1 0 4.227326 5.638168 0.409548 33 1 0 6.007544 8.813881 2.438669 34 1 0 0.825966 6.470178 4.700496 35 1 0 -0.477053 10.446096 4.570767 36 1 0 3.689880 8.376081 6.689433 37 1 0 0.405188 4.750906 9.331421 38 1 0 0.122494 5.476875 11.442763 39 1 0 -0.487384 6.433530 13.626258 40 1 0 1.104038 10.240020 12.411359 41 1 0 1.708257 9.272553 10.205422 42 1 0 5.317375 8.152133 4.821921 43 1 0 5.576968 6.395834 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947550 5.276735 0.000000 4 O 2.827030 4.932163 4.195608 0.000000 5 H 3.701986 5.067648 4.278318 0.977931 0.000000 6 N 7.610765 7.028007 3.892607 4.851444 4.161976 7 N 5.593670 5.966567 3.876397 2.772022 1.974456 8 N 5.646379 6.180022 2.862190 2.969949 2.553725 9 N 2.567174 5.635022 5.382724 4.192954 5.145284 10 N 9.353320 11.743337 12.354618 11.737281 12.702327 11 C 6.847362 6.495180 4.322614 4.049415 3.206576 12 C 6.915328 6.811081 2.892415 4.277675 3.810841 13 C 4.690872 6.139951 2.742674 2.421593 2.516691 14 C 3.350319 4.911971 2.962613 1.379523 1.912004 15 C 3.672693 3.696247 2.422166 2.480043 2.915578 16 C 3.529947 2.338313 3.595452 2.806036 3.125345 17 C 4.630910 1.341323 3.983326 4.131400 4.341509 18 C 5.560854 2.407732 3.567461 5.047876 5.299879 19 C 5.762682 3.569358 2.346562 4.838796 5.070190 20 C 5.092033 4.064561 1.349584 3.786977 4.026219 21 C 2.868220 4.862825 3.273878 2.399984 3.205473 22 C 1.743887 5.000964 4.696148 2.898166 3.850847 23 C 1.714327 5.957930 7.077762 4.493882 5.399867 24 C 2.543478 6.139350 6.694452 4.927458 5.886307 25 C 3.989182 7.168933 7.759413 6.383226 7.345736 26 C 4.701613 8.069798 9.094846 7.342857 8.292089 27 C 6.077725 9.154661 10.147699 8.678327 9.634429 28 C 6.764319 9.432982 10.042276 9.152673 10.117328 29 C 6.301567 8.687035 8.859007 8.413567 9.368922 30 C 4.985122 7.535857 7.637076 7.028444 7.982464 31 C 8.197998 10.696652 11.308000 10.583764 11.548715 32 H 7.359638 6.751407 5.281407 4.629673 3.694521 33 H 7.416767 7.309815 2.677506 4.962922 4.650994 34 H 2.934856 2.588973 4.471175 2.437634 2.760696 35 H 6.167510 2.684422 4.499447 6.011997 6.316098 36 H 3.746198 5.607772 3.092458 3.329521 4.066193 37 H 2.445132 6.539954 8.106525 5.261956 6.109950 38 H 4.422997 8.097043 9.421676 7.191102 8.108108 39 H 6.776183 9.930850 11.161859 9.469988 10.413548 40 H 7.129303 9.154622 9.010593 9.037033 9.975299 41 H 4.921205 7.096733 6.714325 6.584916 7.511487 42 H 5.274715 6.512136 2.259934 3.356486 3.552071 43 H 4.719457 6.961880 3.799332 2.588717 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617660 6.142444 0.000000 10 N 15.687054 14.232510 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609450 2.431811 1.454707 4.896499 12.341238 14 C 4.488260 2.868862 2.438501 3.775515 11.377230 15 C 4.922480 3.706765 3.268942 3.606736 10.989361 16 C 5.563652 4.201041 4.199689 4.019388 11.130753 17 C 6.142134 5.140007 5.125376 4.814801 11.369294 18 C 6.390269 5.798604 5.483520 5.080221 11.231876 19 C 5.600098 5.264726 4.682392 5.041999 11.461965 20 C 4.699389 4.181930 3.470506 4.539575 11.508149 21 C 5.779415 4.328933 3.756697 2.409663 9.955122 22 C 7.087363 5.392625 5.042709 1.300335 8.874979 23 C 9.194308 7.252238 7.177297 2.307995 7.766164 24 C 9.303934 7.563777 7.249463 1.377726 6.863549 25 C 10.631862 8.976234 8.576400 2.459623 5.388564 26 C 11.808859 10.034553 9.739293 3.741037 4.831527 27 C 13.044153 11.337006 10.975076 4.879661 3.508947 28 C 13.218379 11.684901 11.179536 5.072718 2.596034 29 C 12.188292 10.800517 10.192086 4.226242 3.509627 30 C 10.859832 9.426206 8.851230 2.840471 4.833159 31 C 14.580456 13.093830 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572265 16.179661 33 H 2.152411 3.226342 2.129124 7.332481 14.510507 34 H 5.895695 4.210884 4.476897 4.112629 11.214907 35 H 7.432490 6.882913 6.562959 5.482151 10.940707 36 H 6.022579 4.875169 4.031636 2.566611 9.718056 37 H 10.053612 8.029475 8.069644 3.351218 7.730198 38 H 11.847457 9.944737 9.784563 4.095373 5.635197 39 H 13.955354 12.176192 11.878813 5.845191 3.487826 40 H 12.509886 11.279379 10.571316 4.860795 3.489042 41 H 10.082464 8.799903 8.125089 2.466783 5.651722 42 H 3.931611 3.305280 2.069690 4.942458 12.126523 43 H 4.146899 2.792813 2.085987 5.114032 12.434264 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621683 1.516433 0.000000 15 C 4.643457 4.124101 2.680858 1.558252 0.000000 16 C 5.044076 5.059062 3.892164 2.586815 1.482898 17 C 5.750042 5.746699 4.983454 3.820584 2.455484 18 C 6.301532 5.866990 5.296093 4.364251 2.818223 19 C 5.736785 4.917230 4.478466 3.862046 2.419303 20 C 4.803534 3.856162 3.151696 2.664491 1.473072 21 C 5.478321 4.791876 2.596579 1.470828 1.576190 22 C 6.614621 6.176436 3.879821 2.616659 2.672787 23 C 8.507770 8.405658 6.081318 4.784641 4.870083 24 C 8.801036 8.378530 6.032528 4.829447 4.728086 25 C 10.201204 9.648698 7.309958 6.184377 5.971433 26 C 11.284957 10.869575 8.487007 7.328479 7.192489 27 C 12.578099 12.062117 9.691736 8.580188 8.371473 28 C 12.888240 12.166320 9.869881 8.845984 8.515247 29 C 11.961657 11.098204 8.886966 7.934160 7.522613 30 C 10.595880 9.793547 7.559017 6.563240 6.187784 31 C 14.288080 13.505547 11.231965 10.244190 9.878075 32 H 1.080307 3.136551 4.463510 4.877416 5.409348 33 H 3.151943 1.080351 2.873390 4.068331 4.438777 34 H 5.145195 5.494972 4.171292 2.767290 2.225221 35 H 7.367445 6.915518 6.323492 5.352824 3.797247 36 H 5.947506 4.884284 2.758833 2.182964 2.210341 37 H 9.279942 9.328792 7.024323 5.724129 5.842190 38 H 11.210744 10.982423 8.583654 7.380121 7.363773 39 H 13.430770 13.001971 10.606512 9.474504 9.311886 40 H 12.393084 11.380188 9.274802 8.418423 7.924810 41 H 9.920190 8.982577 6.848560 5.939010 5.479327 42 H 4.144652 2.665352 1.087160 2.176873 2.906558 43 H 3.899537 3.168861 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629443 2.650218 22 C 3.091382 4.136463 4.653193 4.583652 3.877044 23 C 4.717548 5.571829 6.311925 6.615654 6.136517 24 C 4.830140 5.572422 6.004037 6.184100 5.776662 25 C 6.089673 6.658311 6.901697 7.105786 6.845833 26 C 7.166549 7.723494 8.080929 8.394261 8.152849 27 C 8.374532 8.828559 9.053161 9.367103 9.216997 28 C 8.649929 9.005325 9.004082 9.227845 9.162672 29 C 7.792807 8.121758 7.972660 8.082341 8.030894 30 C 6.479087 6.906849 6.853460 6.937789 6.789144 31 C 10.016997 10.301070 10.216719 10.444782 10.447327 32 H 5.567995 6.196314 6.874520 6.464357 5.641596 33 H 5.546606 6.151503 6.027414 4.908693 3.894600 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727722 37 H 5.536922 6.333494 7.163363 7.574205 7.140090 38 H 7.219663 7.850985 8.391753 8.768871 8.464170 39 H 9.239472 9.694908 9.991727 10.363405 10.213697 40 H 8.287972 8.528841 8.198564 8.225847 8.250273 41 H 5.925495 6.327834 6.123366 6.072066 5.924741 42 H 4.312699 5.251535 5.268017 4.250253 2.950196 43 H 4.672539 5.867710 6.283112 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421976 30 C 5.127584 4.132148 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305185 7.330629 9.053269 9.468562 10.898860 33 H 5.003986 6.455419 8.789819 8.599755 9.773830 34 H 2.962808 3.063371 4.266274 4.680910 6.028109 35 H 4.866808 5.269603 6.682023 6.286945 6.999423 36 H 1.085497 2.131482 4.486514 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293336 4.840447 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039336 2.676202 2.146871 42 H 2.751452 4.143653 6.478290 6.199568 7.344291 43 H 3.083854 4.111743 6.089261 6.130082 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920913 13.241763 13.624811 12.751718 11.375622 33 H 11.052170 12.175075 12.160359 11.019376 9.770320 34 H 6.958707 8.237770 8.685542 7.971909 6.641773 35 H 8.126936 8.983040 8.853429 7.840534 6.847911 36 H 6.263552 7.328270 7.311893 6.226943 4.936421 37 H 2.911913 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603066 9.718233 9.743300 8.659598 7.392038 43 H 8.494856 9.710488 9.964001 9.061169 7.747544 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082534 5.538387 6.120258 0.000000 35 H 9.980228 7.909683 7.018544 4.186002 0.000000 36 H 8.631218 6.871825 4.861300 3.973706 5.112439 37 H 6.624395 9.746579 9.767507 4.957663 7.475116 38 H 4.586959 11.773169 11.262466 6.851255 8.501584 39 H 2.673584 14.054982 13.153414 9.021943 9.904681 40 H 2.673909 13.227828 11.204142 8.587575 8.001074 41 H 4.600791 10.747726 8.889134 6.239868 6.156469 42 H 11.051661 5.193965 2.567905 4.797549 6.237046 43 H 11.325482 4.806534 3.519911 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612547 2.250491 0.000000 39 H 8.327219 4.698247 2.460648 0.000000 40 H 6.549907 6.332834 4.958746 4.300927 0.000000 41 H 4.134328 4.786142 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830591 10.684810 8.928104 43 H 3.236234 6.968635 8.521807 10.577370 9.502984 41 42 43 41 H 0.000000 42 H 6.577473 0.000000 43 H 7.124342 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270200 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323618281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000035 0.000017 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2523 1764. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000224 -0.000000095 -0.000000939 2 9 -0.000000248 0.000001098 0.000000377 3 9 -0.000000350 0.000001430 0.000000741 4 8 -0.000000038 0.000000996 -0.000000790 5 1 -0.000000070 0.000001280 -0.000001197 6 7 -0.000000507 0.000002574 -0.000000100 7 7 -0.000000257 0.000002136 -0.000000805 8 7 -0.000000274 0.000001768 -0.000000402 9 7 0.000000074 -0.000000726 -0.000000052 10 7 0.000000502 -0.000003863 0.000000843 11 6 -0.000000358 0.000002523 -0.000000927 12 6 -0.000000203 0.000002281 0.000000073 13 6 -0.000000143 0.000001147 -0.000000338 14 6 0.000000017 0.000000912 -0.000000425 15 6 -0.000000305 0.000000859 0.000000064 16 6 -0.000000107 0.000000847 0.000000036 17 6 -0.000000236 0.000001362 0.000000491 18 6 -0.000000305 0.000000684 0.000001088 19 6 -0.000000338 0.000001220 0.000001151 20 6 -0.000000249 0.000001146 0.000000705 21 6 -0.000000100 0.000000268 0.000000123 22 6 0.000000132 -0.000000248 -0.000000327 23 6 0.000000279 -0.000000868 -0.000000722 24 6 0.000000211 -0.000001102 -0.000000324 25 6 0.000000308 -0.000001658 0.000000003 26 6 0.000000390 -0.000002052 -0.000000277 27 6 0.000000509 -0.000002616 -0.000000169 28 6 0.000000376 -0.000002822 0.000000473 29 6 0.000000232 -0.000002439 0.000000811 30 6 0.000000226 -0.000001815 0.000000510 31 6 0.000000428 -0.000003233 0.000000869 32 1 -0.000000352 0.000002895 -0.000001038 33 1 -0.000000394 0.000002176 0.000000216 34 1 -0.000000112 0.000000827 -0.000000359 35 1 -0.000000312 0.000000910 0.000001404 36 1 -0.000000062 0.000000231 0.000000199 37 1 0.000000298 -0.000001166 -0.000001102 38 1 0.000000420 -0.000002105 -0.000000789 39 1 0.000000529 -0.000003035 -0.000000297 40 1 0.000000219 -0.000002385 0.000001205 41 1 0.000000129 -0.000001423 0.000000729 42 1 -0.000000153 0.000001083 0.000000013 43 1 -0.000000032 0.000001001 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003863 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 0.000000196 RMS 0.000000049 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 63 DE= -1.68D-11 DEPred=-3.72D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00207 0.00257 0.00604 0.00813 Eigenvalues --- 0.01184 0.01512 0.01575 0.01716 0.01764 Eigenvalues --- 0.01794 0.01885 0.01902 0.01990 0.02097 Eigenvalues --- 0.02105 0.02141 0.02148 0.02159 0.02189 Eigenvalues --- 0.02201 0.02214 0.02236 0.02261 0.02403 Eigenvalues --- 0.02447 0.02508 0.02562 0.02609 0.02631 Eigenvalues --- 0.03074 0.03557 0.04750 0.05285 0.05690 Eigenvalues --- 0.05864 0.05945 0.06706 0.06909 0.07349 Eigenvalues --- 0.07927 0.08422 0.09102 0.10387 0.12290 Eigenvalues --- 0.12995 0.14035 0.15552 0.15815 0.15941 Eigenvalues --- 0.15990 0.16000 0.16005 0.16011 0.16096 Eigenvalues --- 0.16405 0.16858 0.18033 0.19568 0.21006 Eigenvalues --- 0.21975 0.22318 0.22824 0.22880 0.23760 Eigenvalues --- 0.23926 0.24303 0.24352 0.24628 0.24996 Eigenvalues --- 0.25222 0.25803 0.26258 0.27547 0.28752 Eigenvalues --- 0.29789 0.29851 0.31009 0.31604 0.32493 Eigenvalues --- 0.32851 0.33354 0.34339 0.34760 0.34964 Eigenvalues --- 0.35069 0.35103 0.35268 0.35294 0.35408 Eigenvalues --- 0.35438 0.35462 0.35561 0.35758 0.35969 Eigenvalues --- 0.36081 0.36340 0.37660 0.39878 0.42034 Eigenvalues --- 0.42506 0.43604 0.45561 0.45777 0.46310 Eigenvalues --- 0.46477 0.47739 0.47984 0.48931 0.49280 Eigenvalues --- 0.50470 0.51085 0.51871 0.52642 0.53077 Eigenvalues --- 0.55016 0.55574 0.56806 0.58764 0.60442 Eigenvalues --- 0.64385 0.67532 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.91214590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.92072 0.07928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.861470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612496 5.315358 7.281428 2 9 0 -1.115668 7.945803 3.831374 3 9 0 3.888863 9.618384 3.864489 4 8 0 3.105094 5.629124 4.901135 5 1 0 3.257142 5.388173 3.965629 6 7 0 5.277055 7.434522 0.956562 7 7 0 4.369498 6.034444 2.467806 8 7 0 4.958076 7.079226 3.088882 9 7 0 2.047213 7.544763 8.477738 10 7 0 -0.367761 9.397645 15.460554 11 6 0 4.583831 6.293999 1.190469 12 6 0 5.490529 7.902971 2.173893 13 6 0 4.934249 7.174465 4.540273 14 6 0 3.530664 6.931660 5.060430 15 6 0 2.415905 8.011404 4.920376 16 6 0 1.057803 7.521385 4.582107 17 6 0 0.114241 8.377782 4.147389 18 6 0 0.348411 9.808781 4.259108 19 6 0 1.637505 10.186839 4.203014 20 6 0 2.661780 9.350703 4.358445 21 6 0 3.062559 7.583969 6.292788 22 6 0 2.279405 6.924840 7.358518 23 6 0 0.980516 5.534061 8.859936 24 6 0 1.311183 6.769195 9.346579 25 6 0 0.950138 7.317846 10.667414 26 6 0 0.332458 6.522211 11.641494 27 6 0 -0.010137 7.052479 12.875015 28 6 0 0.268337 8.396470 13.151351 29 6 0 0.890054 9.200416 12.190005 30 6 0 1.226965 8.659691 10.958144 31 6 0 -0.084016 8.951161 14.430550 32 1 0 4.227280 5.638199 0.409533 33 1 0 6.007568 8.813862 2.438671 34 1 0 0.825966 6.470184 4.700506 35 1 0 -0.477032 10.446109 4.570787 36 1 0 3.689896 8.376068 6.689436 37 1 0 0.405196 4.750901 9.331424 38 1 0 0.122556 5.476857 11.442786 39 1 0 -0.487339 6.433518 13.626274 40 1 0 1.103965 10.240042 12.411324 41 1 0 1.708200 9.272567 10.205395 42 1 0 5.317388 8.152113 4.821920 43 1 0 5.576968 6.395811 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701984 5.067638 4.278316 0.977931 0.000000 6 N 7.610767 7.028005 3.892604 4.851446 4.161979 7 N 5.593666 5.966544 3.876385 2.772020 1.974456 8 N 5.646377 6.180017 2.862186 2.969950 2.553727 9 N 2.567174 5.635011 5.382718 4.192955 5.145283 10 N 9.353320 11.743298 12.354606 11.737282 12.702327 11 C 6.847361 6.495161 4.322604 4.049416 3.206578 12 C 6.915330 6.811087 2.892420 4.277678 3.810845 13 C 4.690869 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915573 16 C 3.529954 2.338312 3.595453 2.806035 3.125338 17 C 4.630919 1.341323 3.983327 4.131399 4.341500 18 C 5.560862 2.407732 3.567461 5.047874 5.299870 19 C 5.762689 3.569359 2.346562 4.838797 5.070185 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205472 22 C 1.743887 5.000963 4.696144 2.898166 3.850845 23 C 1.714327 5.957929 7.077759 4.493882 5.399866 24 C 2.543478 6.139340 6.694447 4.927458 5.886306 25 C 3.989182 7.168914 7.759405 6.383227 7.345735 26 C 4.701613 8.069800 9.094840 7.342857 8.292088 27 C 6.077725 9.154654 10.147692 8.678327 9.634428 28 C 6.764319 9.432950 10.042266 9.152675 10.117327 29 C 6.301566 8.686985 8.858994 8.413570 9.368921 30 C 4.985121 7.535810 7.637064 7.028446 7.982463 31 C 8.197997 10.696616 11.307989 10.583766 11.548714 32 H 7.359638 6.751379 5.281394 4.629674 3.694523 33 H 7.416770 7.309832 2.677522 4.962927 4.650999 34 H 2.934861 2.588973 4.471177 2.437634 2.760690 35 H 6.167520 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607771 3.092453 3.329522 4.066193 37 H 2.445132 6.539953 8.106523 5.261957 6.109949 38 H 4.422998 8.097067 9.421673 7.191100 8.108106 39 H 6.776183 9.930855 11.161853 9.469988 10.413547 40 H 7.129302 9.154554 9.010578 9.037036 9.975298 41 H 4.921203 7.096667 6.714310 6.584919 7.511486 42 H 5.274712 6.512139 2.259936 3.356485 3.552072 43 H 4.719452 6.961879 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617655 6.142444 0.000000 10 N 15.687051 14.232507 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896502 12.341248 14 C 4.488260 2.868856 2.438500 3.775516 11.377231 15 C 4.922478 3.706750 3.268939 3.606732 10.989350 16 C 5.563651 4.201022 4.199685 4.019380 11.130732 17 C 6.142130 5.139984 5.125370 4.814792 11.369263 18 C 6.390262 5.798579 5.483513 5.080211 11.231845 19 C 5.600091 5.264704 4.682386 5.041993 11.461942 20 C 4.699385 4.181911 3.470500 4.539569 11.508134 21 C 5.779414 4.328926 3.756696 2.409662 9.955122 22 C 7.087363 5.392620 5.042708 1.300335 8.874979 23 C 9.194309 7.252235 7.177297 2.307995 7.766163 24 C 9.303933 7.563773 7.249463 1.377726 6.863549 25 C 10.631861 8.976230 8.576401 2.459623 5.388563 26 C 11.808858 10.034548 9.739291 3.741036 4.831527 27 C 13.044151 11.337001 10.975075 4.879660 3.508947 28 C 13.218377 11.684897 11.179538 5.072718 2.596034 29 C 12.188290 10.800513 10.192090 4.226244 3.509627 30 C 10.859830 9.426201 8.851234 2.840473 4.833159 31 C 14.580454 13.093826 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572258 16.179650 33 H 2.152411 3.226342 2.129124 7.332487 14.510516 34 H 5.895698 4.210871 4.476896 4.112620 11.214885 35 H 7.432482 6.882889 6.562952 5.482142 10.940669 36 H 6.022576 4.875164 4.031634 2.566613 9.718061 37 H 10.053614 8.029473 8.069644 3.351218 7.730196 38 H 11.847456 9.944732 9.784558 4.095370 5.635197 39 H 13.955352 12.176187 11.878810 5.845190 3.487826 40 H 12.509884 11.279376 10.571323 4.860797 3.489042 41 H 10.082462 8.799899 8.125097 2.466787 5.651722 42 H 3.931610 3.305279 2.069690 4.942461 12.126533 43 H 4.146897 2.792819 2.085987 5.114041 12.434286 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621686 1.516433 0.000000 15 C 4.643446 4.124104 2.680859 1.558252 0.000000 16 C 5.044062 5.059067 3.892164 2.586815 1.482898 17 C 5.750023 5.746704 4.983454 3.820583 2.455483 18 C 6.301510 5.866994 5.296092 4.364250 2.818222 19 C 5.736765 4.917233 4.478467 3.862046 2.419304 20 C 4.803518 3.856166 3.151696 2.664490 1.473072 21 C 5.478317 4.791878 2.596580 1.470828 1.576191 22 C 6.614618 6.176438 3.879821 2.616659 2.672787 23 C 8.507768 8.405660 6.081318 4.784641 4.870083 24 C 8.801032 8.378532 6.032531 4.829447 4.728083 25 C 10.201200 9.648700 7.309963 6.184377 5.971427 26 C 11.284954 10.869575 8.487006 7.328477 7.192488 27 C 12.578095 12.062117 9.691737 8.580188 8.371470 28 C 12.888234 12.166323 9.869889 8.845985 8.515238 29 C 11.961650 11.098209 8.886980 7.934162 7.522598 30 C 10.595874 9.793552 7.559030 6.563243 6.187770 31 C 14.288074 13.505551 11.231974 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877413 5.409333 33 H 3.151943 1.080351 2.873389 4.068336 4.438788 34 H 5.145188 5.494979 4.171292 2.767290 2.225221 35 H 7.367422 6.915521 6.323492 5.352824 3.797247 36 H 5.947502 4.884284 2.758835 2.182964 2.210341 37 H 9.279941 9.328795 7.024324 5.724129 5.842190 38 H 11.210741 10.982420 8.583645 7.380117 7.363778 39 H 13.430767 13.001970 10.606510 9.474502 9.311886 40 H 12.393076 11.380195 9.274821 8.418427 7.924792 41 H 9.920182 8.982584 6.848579 5.939014 5.479307 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899540 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091381 4.136463 4.653192 4.583653 3.877043 23 C 4.717547 5.571829 6.311926 6.615656 6.136516 24 C 4.830133 5.572414 6.004030 6.184095 5.776658 25 C 6.089661 6.658296 6.901682 7.105776 6.845825 26 C 7.166549 7.723495 8.080930 8.394262 8.152847 27 C 8.374526 8.828553 9.053155 9.367099 9.216993 28 C 8.649912 9.005300 9.004056 9.227826 9.162660 29 C 7.792779 8.121717 7.972617 8.082311 8.030875 30 C 6.479059 6.906809 6.853420 6.937760 6.789126 31 C 10.016977 10.301042 10.216690 10.444761 10.447313 32 H 5.567976 6.196287 6.874490 6.464330 5.641576 33 H 5.546620 6.151519 6.027431 4.908709 3.894615 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727720 37 H 5.536921 6.333494 7.163363 7.574206 7.140090 38 H 7.219675 7.851004 8.391771 8.768883 8.464174 39 H 9.239474 9.694912 9.991731 10.363407 10.213696 40 H 8.287935 8.528786 8.198505 8.225804 8.250248 41 H 5.925455 6.327778 6.123306 6.072023 5.924715 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305179 7.330624 9.053267 9.468557 10.898853 33 H 5.003992 6.455424 8.789823 8.599761 9.773836 34 H 2.962807 3.063368 4.266271 4.680901 6.028096 35 H 4.866810 5.269604 6.682025 6.286938 6.999407 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951784 6.156548 5.896936 4.634909 3.406481 41 H 4.471481 3.734007 4.039333 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199570 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455805 3.723067 32 H 11.920909 13.241758 13.624802 12.751706 11.375610 33 H 11.052172 12.175078 12.160366 11.019388 9.770331 34 H 6.958705 8.237763 8.685523 7.971880 6.641745 35 H 8.126940 8.983035 8.853399 7.840482 6.847863 36 H 6.263550 7.328269 7.311897 6.226952 4.936430 37 H 2.911915 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603063 9.718233 9.743308 8.659614 7.392052 43 H 8.494857 9.710493 9.964019 9.061196 7.747570 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082513 5.538374 6.120271 0.000000 35 H 9.980193 7.909652 7.018560 4.186001 0.000000 36 H 8.631222 6.871819 4.861303 3.973705 5.112439 37 H 6.624394 9.746578 9.767511 4.957659 7.475118 38 H 4.586959 11.773168 11.262463 6.851265 8.501608 39 H 2.673584 14.054978 13.153415 9.021943 9.904687 40 H 2.673909 13.227814 11.204157 8.587539 8.001003 41 H 4.600791 10.747712 8.889149 6.239830 6.156398 42 H 11.051670 5.193964 2.567905 4.797551 6.237049 43 H 11.325502 4.806538 3.519904 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612540 2.250499 0.000000 39 H 8.327215 4.698250 2.460649 0.000000 40 H 6.549919 6.332830 4.958746 4.300927 0.000000 41 H 4.134343 4.786138 4.295675 4.958126 2.483391 42 H 2.487268 7.485553 8.830580 10.684806 8.928126 43 H 3.236239 6.968637 8.521796 10.577369 9.503021 41 42 43 41 H 0.000000 42 H 6.577496 0.000000 43 H 7.124378 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331348982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000002 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1193 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2603 588. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000154 -0.000000215 -0.000000921 2 9 -0.000000451 0.000001089 0.000000333 3 9 -0.000000448 0.000001415 0.000000772 4 8 -0.000000011 0.000000987 -0.000000857 5 1 -0.000000068 0.000001300 -0.000001064 6 7 -0.000000488 0.000002614 -0.000000257 7 7 -0.000000211 0.000001922 -0.000000911 8 7 -0.000000185 0.000001789 -0.000000245 9 7 0.000000089 -0.000000688 0.000000087 10 7 0.000000535 -0.000003824 0.000000954 11 6 -0.000000207 0.000002704 -0.000000810 12 6 -0.000000408 0.000002296 -0.000000275 13 6 -0.000000204 0.000001220 -0.000000273 14 6 -0.000000162 0.000000851 -0.000000339 15 6 -0.000000398 0.000000852 0.000000182 16 6 -0.000000002 0.000000913 0.000000107 17 6 0.000000058 0.000000880 0.000000559 18 6 -0.000000503 0.000001138 0.000001015 19 6 -0.000000326 0.000001308 0.000001135 20 6 0.000000050 0.000000894 0.000000757 21 6 0.000000041 0.000000367 -0.000000225 22 6 0.000000014 -0.000000175 -0.000000342 23 6 0.000000217 -0.000000879 -0.000000772 24 6 0.000000231 -0.000001051 -0.000000281 25 6 0.000000247 -0.000001705 -0.000000024 26 6 0.000000396 -0.000002105 -0.000000412 27 6 0.000000390 -0.000002855 -0.000000176 28 6 0.000000436 -0.000002735 0.000000440 29 6 0.000000382 -0.000002289 0.000000678 30 6 0.000000241 -0.000001833 0.000000509 31 6 0.000000345 -0.000003247 0.000000931 32 1 -0.000000304 0.000002901 -0.000000925 33 1 -0.000000390 0.000002143 0.000000269 34 1 -0.000000088 0.000000990 -0.000000406 35 1 -0.000000346 0.000000864 0.000001407 36 1 -0.000000068 0.000000148 0.000000243 37 1 0.000000354 -0.000001139 -0.000001090 38 1 0.000000401 -0.000002020 -0.000000766 39 1 0.000000480 -0.000003021 -0.000000275 40 1 0.000000274 -0.000002416 0.000001250 41 1 0.000000168 -0.000001456 0.000000779 42 1 -0.000000189 0.000001054 0.000000001 43 1 -0.000000046 0.000001017 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001124 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 0.000000077 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 64 DE= -3.18D-12 DEPred=-7.86D-12 R= 4.05D-01 Trust test= 4.05D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00073 0.00186 0.00311 0.00429 0.00536 Eigenvalues --- 0.00980 0.01501 0.01535 0.01621 0.01734 Eigenvalues --- 0.01785 0.01882 0.01887 0.01961 0.02098 Eigenvalues --- 0.02104 0.02143 0.02144 0.02158 0.02189 Eigenvalues --- 0.02203 0.02208 0.02231 0.02257 0.02302 Eigenvalues --- 0.02417 0.02468 0.02509 0.02601 0.02618 Eigenvalues --- 0.02826 0.03463 0.04578 0.05108 0.05630 Eigenvalues --- 0.05784 0.05935 0.06536 0.06730 0.07366 Eigenvalues --- 0.07842 0.08364 0.09121 0.09658 0.11820 Eigenvalues --- 0.13017 0.13896 0.15252 0.15776 0.15860 Eigenvalues --- 0.15989 0.15993 0.16000 0.16007 0.16094 Eigenvalues --- 0.16343 0.16998 0.18029 0.19594 0.20942 Eigenvalues --- 0.21868 0.22213 0.22403 0.22845 0.23653 Eigenvalues --- 0.23906 0.24058 0.24344 0.24520 0.24975 Eigenvalues --- 0.25053 0.25321 0.25920 0.27058 0.27717 Eigenvalues --- 0.28756 0.29251 0.30533 0.31277 0.32154 Eigenvalues --- 0.32551 0.33352 0.34161 0.34806 0.34950 Eigenvalues --- 0.34983 0.35103 0.35235 0.35270 0.35367 Eigenvalues --- 0.35428 0.35449 0.35530 0.35724 0.35951 Eigenvalues --- 0.36065 0.36089 0.37325 0.39579 0.41924 Eigenvalues --- 0.42508 0.43477 0.44536 0.45753 0.45907 Eigenvalues --- 0.46396 0.46846 0.48037 0.48378 0.49189 Eigenvalues --- 0.50511 0.51336 0.52048 0.52691 0.53673 Eigenvalues --- 0.54990 0.56044 0.56754 0.58853 0.60329 Eigenvalues --- 0.64361 0.66762 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.40051114D-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: 0.15125 0.84875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00096 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.923473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612512 5.315350 7.281435 2 9 0 -1.115666 7.945783 3.831381 3 9 0 3.888859 9.618389 3.864502 4 8 0 3.105104 5.629122 4.901135 5 1 0 3.257149 5.388174 3.965626 6 7 0 5.277038 7.434537 0.956558 7 7 0 4.369500 6.034449 2.467803 8 7 0 4.958073 7.079233 3.088878 9 7 0 2.047216 7.544759 8.477739 10 7 0 -0.367769 9.397659 15.460546 11 6 0 4.583824 6.294009 1.190465 12 6 0 5.490515 7.902984 2.173889 13 6 0 4.934253 7.174468 4.540269 14 6 0 3.530670 6.931659 5.060431 15 6 0 2.415907 8.011399 4.920378 16 6 0 1.057807 7.521374 4.582111 17 6 0 0.114242 8.377767 4.147394 18 6 0 0.348406 9.808766 4.259112 19 6 0 1.637499 10.186834 4.203022 20 6 0 2.661776 9.350700 4.358452 21 6 0 3.062565 7.583965 6.292791 22 6 0 2.279414 6.924834 7.358521 23 6 0 0.980528 5.534054 8.859941 24 6 0 1.311189 6.769191 9.346581 25 6 0 0.950139 7.317846 10.667413 26 6 0 0.332424 6.522223 11.641482 27 6 0 -0.010173 7.052495 12.875001 28 6 0 0.268334 8.396476 13.151347 29 6 0 0.890085 9.200410 12.190013 30 6 0 1.226998 8.659681 10.958154 31 6 0 -0.084022 8.951172 14.430544 32 1 0 4.227274 5.638208 0.409528 33 1 0 6.007547 8.813880 2.438665 34 1 0 0.825974 6.470172 4.700511 35 1 0 -0.477041 10.446091 4.570789 36 1 0 3.689899 8.376068 6.689437 37 1 0 0.405214 4.750891 9.331431 38 1 0 0.122493 5.476876 11.442765 39 1 0 -0.487403 6.433543 13.626250 40 1 0 1.104022 10.240029 12.411340 41 1 0 1.708259 9.272549 10.205413 42 1 0 5.317390 8.152118 4.821917 43 1 0 5.576976 6.395815 4.960039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947549 5.276740 0.000000 4 O 2.827032 4.932159 4.195609 0.000000 5 H 3.701989 5.067632 4.278318 0.977932 0.000000 6 N 7.610766 7.027990 3.892607 4.851443 4.161976 7 N 5.593670 5.966539 3.876392 2.772019 1.974455 8 N 5.646379 6.180011 2.862189 2.969948 2.553725 9 N 2.567173 5.635005 5.382708 4.192957 5.145285 10 N 9.353322 11.743286 12.354588 11.737286 12.702330 11 C 6.847363 6.495151 4.322610 4.049415 3.206575 12 C 6.915330 6.811075 2.892419 4.277675 3.810842 13 C 4.690871 6.139949 2.742674 2.421591 2.516692 14 C 3.350320 4.911970 2.962611 1.379523 1.912004 15 C 3.672698 3.696245 2.422165 2.480041 2.915570 16 C 3.529956 2.338312 3.595454 2.806033 3.125332 17 C 4.630921 1.341324 3.983328 4.131396 4.341494 18 C 5.560863 2.407731 3.567460 5.047872 5.299864 19 C 5.762692 3.569362 2.346561 4.838798 5.070184 20 C 5.092037 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862825 3.273871 2.399984 3.205473 22 C 1.743887 5.000962 4.696139 2.898168 3.850847 23 C 1.714327 5.957926 7.077754 4.493885 5.399870 24 C 2.543478 6.139334 6.694438 4.927462 5.886310 25 C 3.989183 7.168904 7.759393 6.383230 7.345739 26 C 4.701614 8.069768 9.094828 7.342864 8.292095 27 C 6.077726 9.154624 10.147677 8.678333 9.634433 28 C 6.764320 9.432939 10.042249 9.152678 10.117330 29 C 6.301566 8.686993 8.858978 8.413569 9.368921 30 C 4.985121 7.535822 7.637049 7.028445 7.982463 31 C 8.197999 10.696605 11.307971 10.583769 11.548718 32 H 7.359641 6.751369 5.281402 4.629674 3.694522 33 H 7.416769 7.309816 2.677515 4.962924 4.650996 34 H 2.934863 2.588973 4.471180 2.437632 2.760686 35 H 6.167523 2.684419 4.499446 6.011995 6.316084 36 H 3.746197 5.607770 3.092444 3.329522 4.066194 37 H 2.445131 6.539952 8.106519 5.261960 6.109953 38 H 4.422999 8.097018 9.421662 7.191110 8.108116 39 H 6.776185 9.930812 11.161838 9.469996 10.413554 40 H 7.129303 9.154576 9.010560 9.037033 9.975296 41 H 4.921203 7.096699 6.714296 6.584914 7.511482 42 H 5.274714 6.512138 2.259933 3.356485 3.552072 43 H 4.719456 6.961877 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186089 6.617656 6.142444 0.000000 10 N 15.687044 14.232508 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420316 12 C 1.321707 2.198746 1.341367 7.191881 14.597561 13 C 3.609449 2.431812 1.454707 4.896505 12.341250 14 C 4.488258 2.868858 2.438499 3.775516 11.377231 15 C 4.922470 3.706749 3.268935 3.606730 10.989345 16 C 5.563639 4.201018 4.199680 4.019377 11.130726 17 C 6.142115 5.139979 5.125363 4.814788 11.369254 18 C 6.390246 5.798574 5.483506 5.080207 11.231831 19 C 5.600081 5.264706 4.682384 5.041988 11.461926 20 C 4.699378 4.181913 3.470499 4.539563 11.508121 21 C 5.779411 4.328927 3.756695 2.409662 9.955120 22 C 7.087360 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252238 7.177298 2.307994 7.766166 24 C 9.303930 7.563776 7.249464 1.377726 6.863550 25 C 10.631856 8.976232 8.576401 2.459622 5.388565 26 C 11.808857 10.034555 9.739297 3.741037 4.831528 27 C 13.044149 11.337007 10.975080 4.879660 3.508948 28 C 13.218371 11.684899 11.179538 5.072717 2.596034 29 C 12.188280 10.800510 10.192084 4.226241 3.509628 30 C 10.859821 9.426199 8.851228 2.840469 4.833159 31 C 14.580447 13.093827 12.552301 6.477350 1.157915 32 H 2.151288 2.100887 3.128823 8.572258 16.179648 33 H 2.152411 3.226342 2.129125 7.332482 14.510508 34 H 5.895689 4.210869 4.476891 4.112617 11.214881 35 H 7.432465 6.882884 6.562946 5.482140 10.940656 36 H 6.022574 4.875165 4.031634 2.566613 9.718059 37 H 10.053612 8.029476 8.069645 3.351218 7.730201 38 H 11.847459 9.944742 9.784570 4.095373 5.635198 39 H 13.955352 12.176195 11.878818 5.845191 3.487827 40 H 12.509871 11.279370 10.571312 4.860793 3.489042 41 H 10.082449 8.799892 8.125084 2.466781 5.651723 42 H 3.931609 3.305280 2.069690 4.942464 12.126534 43 H 4.146898 2.792817 2.085987 5.114048 12.434295 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061080 3.621683 1.516433 0.000000 15 C 4.643442 4.124097 2.680858 1.558252 0.000000 16 C 5.044054 5.059057 3.892162 2.586814 1.482897 17 C 5.750012 5.746690 4.983451 3.820582 2.455482 18 C 6.301499 5.866980 5.296090 4.364249 2.818220 19 C 5.736761 4.917224 4.478468 3.862048 2.419306 20 C 4.803517 3.856159 3.151697 2.664491 1.473072 21 C 5.478316 4.791875 2.596581 1.470828 1.576192 22 C 6.614617 6.176435 3.879823 2.616659 2.672787 23 C 8.507769 8.405659 6.081321 4.784642 4.870082 24 C 8.801032 8.378530 6.032534 4.829449 4.728081 25 C 10.201199 9.648697 7.309966 6.184378 5.971423 26 C 11.284956 10.869577 8.487017 7.328481 7.192480 27 C 12.578095 12.062118 9.691747 8.580190 8.371462 28 C 12.888233 12.166318 9.869892 8.845985 8.515234 29 C 11.961645 11.098199 8.886974 7.934158 7.522597 30 C 10.595869 9.793542 7.559023 6.563238 6.187771 31 C 14.288072 13.505545 11.231976 10.244191 9.878060 32 H 1.080307 3.136552 4.463512 4.877414 5.409330 33 H 3.151943 1.080352 2.873390 4.068332 4.438779 34 H 5.145182 5.494971 4.171290 2.767290 2.225221 35 H 7.367410 6.915507 6.323492 5.352824 3.797247 36 H 5.947502 4.884281 2.758837 2.182964 2.210341 37 H 9.279942 9.328794 7.024326 5.724131 5.842190 38 H 11.210747 10.982428 8.583664 7.380125 7.363768 39 H 13.430769 13.001974 10.606524 9.474507 9.311876 40 H 12.393068 11.380180 9.274809 8.418420 7.924793 41 H 9.920175 8.982569 6.848564 5.939005 5.479311 42 H 4.144652 2.665350 1.087160 2.176873 2.906562 43 H 3.899540 3.168859 1.093435 2.117682 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753984 2.365614 1.344560 0.000000 20 C 2.443189 2.735154 2.360376 1.331324 0.000000 21 C 2.636171 3.731683 4.056138 3.629446 2.650217 22 C 3.091380 4.136462 4.653192 4.583653 3.877040 23 C 4.717546 5.571827 6.311923 6.615654 6.136512 24 C 4.830130 5.572409 6.004024 6.184089 5.776651 25 C 6.089657 6.658289 6.901673 7.105766 6.845815 26 C 7.166533 7.723471 8.080904 8.394241 8.152833 27 C 8.374512 8.828530 9.053129 9.367077 9.216977 28 C 8.649906 9.005291 9.004045 9.227813 9.162648 29 C 7.792783 8.121724 7.972622 8.082307 8.030867 30 C 6.479065 6.906819 6.853428 6.937760 6.789121 31 C 10.016972 10.301033 10.216677 10.444746 10.447300 32 H 5.567969 6.196277 6.874480 6.464327 5.641576 33 H 5.546608 6.151503 6.027413 4.908695 3.894604 34 H 1.082955 2.109839 3.401341 3.836619 3.432872 35 H 3.303007 2.192451 1.088433 2.161884 3.331237 36 H 3.478395 4.387176 4.373178 3.697768 2.727717 37 H 5.536921 6.333494 7.163362 7.574206 7.140087 38 H 7.219651 7.850967 8.391733 8.768856 8.464158 39 H 9.239453 9.694880 9.991695 10.363379 10.213678 40 H 8.287946 8.528803 8.198522 8.225808 8.250243 41 H 5.925472 6.327805 6.123334 6.072036 5.924716 42 H 4.312701 5.251538 5.268021 4.250259 2.950201 43 H 4.672537 5.867707 6.283111 5.519455 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865232 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405435 3.778360 2.421994 28 C 7.450349 6.306109 5.207384 4.267534 2.792531 29 C 6.489206 5.518315 4.953759 3.764739 2.421975 30 C 5.127581 4.132146 3.772637 2.485600 1.400608 31 C 8.831382 7.726926 6.621297 5.705641 4.230650 32 H 6.305180 7.330625 9.053269 9.468557 10.898853 33 H 5.003987 6.455420 8.789821 8.599757 9.773831 34 H 2.962807 3.063367 4.266270 4.680898 6.028091 35 H 4.866813 5.269606 6.682024 6.286934 6.999399 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228327 6.868848 5.067702 4.654370 3.406352 40 H 6.951778 6.156545 5.896938 4.634909 3.406481 41 H 4.471473 3.734003 4.039335 2.676202 2.146870 42 H 2.751454 4.143656 6.478292 6.199574 7.344298 43 H 3.083859 4.111750 6.089269 6.130098 7.404855 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415766 2.790688 2.407989 1.386858 0.000000 31 C 3.721840 2.455635 1.438119 2.455806 3.723068 32 H 11.920910 13.241758 13.624801 12.751703 11.375608 33 H 11.052173 12.175078 12.160360 11.019374 9.770318 34 H 6.958690 8.237750 8.685519 7.971885 6.641751 35 H 8.126910 8.983006 8.853389 7.840493 6.847879 36 H 6.263555 7.328272 7.311895 6.226944 4.936421 37 H 2.911915 4.245799 5.282119 5.310820 4.312794 38 H 1.084578 2.133418 3.385939 3.874568 3.403678 39 H 2.149252 1.084078 2.156334 3.408195 3.874738 40 H 3.874290 3.408340 2.155150 1.084234 2.150435 41 H 3.394040 3.874061 3.394027 2.147848 1.083438 42 H 8.603075 9.718243 9.743310 8.659607 7.392045 43 H 8.494879 9.710513 9.964028 9.061193 7.747566 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082509 5.538370 6.120262 0.000000 35 H 9.980182 7.909640 7.018543 4.186001 0.000000 36 H 8.631220 6.871820 4.861300 3.973705 5.112441 37 H 6.624399 9.746580 9.767509 4.957660 7.475119 38 H 4.586960 11.773171 11.262471 6.851241 8.501564 39 H 2.673585 14.054980 13.153419 9.021924 9.904647 40 H 2.673909 13.227809 11.204138 8.587550 8.001029 41 H 4.600792 10.747708 8.889130 6.239846 6.156438 42 H 11.051672 5.193965 2.567905 4.797551 6.237051 43 H 11.325511 4.806539 3.519908 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612550 2.250492 0.000000 39 H 8.327221 4.698250 2.460648 0.000000 40 H 6.549907 6.332835 4.958746 4.300926 0.000000 41 H 4.134327 4.786143 4.295675 4.958125 2.483392 42 H 2.487270 7.485555 8.830600 10.684820 8.928112 43 H 3.236244 6.968642 8.521829 10.577397 9.503009 41 42 43 41 H 0.000000 42 H 6.577478 0.000000 43 H 7.124360 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7335616066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000031 -0.000021 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3270 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000207 -0.000000254 -0.000000936 2 9 -0.000000025 0.000001243 0.000000336 3 9 -0.000000181 0.000001353 0.000000737 4 8 -0.000000078 0.000000631 -0.000001278 5 1 -0.000000093 0.000001444 -0.000000429 6 7 -0.000000217 0.000002968 -0.000000394 7 7 -0.000000415 0.000001910 -0.000000845 8 7 -0.000000084 0.000001867 -0.000000543 9 7 0.000000262 -0.000000436 -0.000000022 10 7 0.000000428 -0.000003690 0.000001225 11 6 -0.000000292 0.000002439 -0.000000594 12 6 -0.000000478 0.000002452 -0.000000266 13 6 0.000000151 0.000001177 -0.000000361 14 6 -0.000000154 0.000000705 -0.000000320 15 6 0.000000167 0.000001017 0.000000650 16 6 -0.000000156 0.000001034 0.000000040 17 6 -0.000000619 0.000000646 0.000000452 18 6 -0.000000222 0.000001880 0.000001210 19 6 -0.000000388 0.000000358 0.000001137 20 6 -0.000000572 0.000001392 0.000000568 21 6 -0.000000148 0.000000396 -0.000000565 22 6 0.000000042 -0.000000078 -0.000000331 23 6 0.000000076 -0.000001130 -0.000000825 24 6 0.000000240 -0.000001218 -0.000000292 25 6 0.000000265 -0.000001807 -0.000000089 26 6 0.000000229 -0.000002405 -0.000000198 27 6 0.000000344 -0.000003006 0.000000023 28 6 0.000000355 -0.000002650 0.000000569 29 6 0.000000407 -0.000002059 0.000000558 30 6 0.000000307 -0.000001369 0.000000705 31 6 0.000000577 -0.000003594 0.000000253 32 1 -0.000000375 0.000002869 -0.000000847 33 1 -0.000000337 0.000001997 0.000000338 34 1 -0.000000080 0.000000909 -0.000000385 35 1 -0.000000338 0.000000702 0.000001364 36 1 -0.000000081 0.000000029 0.000000239 37 1 0.000000376 -0.000001055 -0.000001103 38 1 0.000000470 -0.000001916 -0.000000699 39 1 0.000000571 -0.000003029 -0.000000361 40 1 0.000000224 -0.000002450 0.000001172 41 1 0.000000063 -0.000001462 0.000000852 42 1 -0.000000175 0.000001016 0.000000021 43 1 -0.000000251 0.000001175 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000114 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 65 DE= -1.36D-11 DEPred=-2.92D-11 R= 4.67D-01 Trust test= 4.67D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00051 0.00194 0.00238 0.00502 0.00728 Eigenvalues --- 0.01070 0.01335 0.01525 0.01703 0.01722 Eigenvalues --- 0.01791 0.01879 0.01886 0.01970 0.02093 Eigenvalues --- 0.02099 0.02128 0.02144 0.02161 0.02175 Eigenvalues --- 0.02190 0.02205 0.02222 0.02257 0.02337 Eigenvalues --- 0.02407 0.02501 0.02506 0.02582 0.02614 Eigenvalues --- 0.02894 0.03536 0.04661 0.04843 0.05513 Eigenvalues --- 0.05678 0.05942 0.06678 0.06969 0.07316 Eigenvalues --- 0.07751 0.08414 0.09145 0.10318 0.12194 Eigenvalues --- 0.12564 0.14068 0.15496 0.15802 0.15907 Eigenvalues --- 0.15975 0.16000 0.16000 0.16008 0.16102 Eigenvalues --- 0.16350 0.16857 0.18078 0.19663 0.20837 Eigenvalues --- 0.21846 0.22071 0.22746 0.22892 0.23730 Eigenvalues --- 0.23906 0.24338 0.24343 0.24613 0.24996 Eigenvalues --- 0.25187 0.25779 0.26175 0.26862 0.28767 Eigenvalues --- 0.29808 0.30031 0.31070 0.31264 0.32423 Eigenvalues --- 0.32755 0.33382 0.34354 0.34423 0.34938 Eigenvalues --- 0.35039 0.35108 0.35250 0.35272 0.35380 Eigenvalues --- 0.35433 0.35457 0.35560 0.35755 0.35976 Eigenvalues --- 0.36012 0.36121 0.37467 0.39915 0.42007 Eigenvalues --- 0.42507 0.43376 0.45227 0.45765 0.46294 Eigenvalues --- 0.46567 0.47778 0.48194 0.48904 0.49248 Eigenvalues --- 0.50510 0.51341 0.51957 0.52585 0.53155 Eigenvalues --- 0.55007 0.55672 0.56665 0.58744 0.60474 Eigenvalues --- 0.64370 0.67708 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.40040754D-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: 0.77236 0.22764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49767 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00001 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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-0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.908338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612500 5.315362 7.281429 2 9 0 -1.115673 7.945792 3.831362 3 9 0 3.888853 9.618384 3.864477 4 8 0 3.105094 5.629128 4.901141 5 1 0 3.257152 5.388169 3.965638 6 7 0 5.277061 7.434517 0.956566 7 7 0 4.369510 6.034439 2.467813 8 7 0 4.958080 7.079227 3.088886 9 7 0 2.047207 7.544769 8.477737 10 7 0 -0.367744 9.397633 15.460566 11 6 0 4.583846 6.293990 1.190475 12 6 0 5.490527 7.902974 2.173895 13 6 0 4.934246 7.174474 4.540276 14 6 0 3.530660 6.931666 5.060430 15 6 0 2.415897 8.011407 4.920372 16 6 0 1.057797 7.521384 4.582103 17 6 0 0.114234 8.377777 4.147379 18 6 0 0.348399 9.808777 4.259090 19 6 0 1.637494 10.186836 4.202998 20 6 0 2.661771 9.350703 4.358433 21 6 0 3.062551 7.583977 6.292785 22 6 0 2.279400 6.924847 7.358516 23 6 0 0.980519 5.534063 8.859937 24 6 0 1.311182 6.769199 9.346579 25 6 0 0.950138 7.317848 10.667416 26 6 0 0.332435 6.522217 11.641486 27 6 0 -0.010155 7.052482 12.875009 28 6 0 0.268344 8.396465 13.151357 29 6 0 0.890082 9.200407 12.190021 30 6 0 1.226990 8.659684 10.958158 31 6 0 -0.084004 8.951153 14.430559 32 1 0 4.227302 5.638184 0.409542 33 1 0 6.007561 8.813868 2.438671 34 1 0 0.825962 6.470183 4.700506 35 1 0 -0.477045 10.446106 4.570762 36 1 0 3.689886 8.376079 6.689432 37 1 0 0.405207 4.750898 9.331427 38 1 0 0.122510 5.476870 11.442768 39 1 0 -0.487374 6.433525 13.626260 40 1 0 1.104013 10.240027 12.411349 41 1 0 1.708241 9.272558 10.205416 42 1 0 5.317380 8.152125 4.821920 43 1 0 5.576966 6.395825 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124945 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827023 4.932163 4.195606 0.000000 5 H 3.701980 5.067649 4.278317 0.977931 0.000000 6 N 7.610764 7.028009 3.892601 4.851447 4.161981 7 N 5.593664 5.966554 3.876385 2.772022 1.974458 8 N 5.646374 6.180023 2.862185 2.969951 2.553728 9 N 2.567174 5.635018 5.382723 4.192952 5.145282 10 N 9.353320 11.743323 12.354620 11.737278 12.702324 11 C 6.847360 6.495172 4.322603 4.049418 3.206580 12 C 6.915326 6.811087 2.892414 4.277678 3.810846 13 C 4.690865 6.139952 2.742672 2.421593 2.516692 14 C 3.350315 4.911972 2.962610 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480043 2.915579 16 C 3.529957 2.338313 3.595452 2.806037 3.125348 17 C 4.630924 1.341324 3.983326 4.131400 4.341511 18 C 5.560870 2.407732 3.567461 5.047877 5.299880 19 C 5.762692 3.569358 2.346562 4.838796 5.070190 20 C 5.092038 4.064561 1.349584 3.786975 4.026219 21 C 2.868219 4.862825 3.273876 2.399983 3.205473 22 C 1.743886 5.000967 4.696146 2.898163 3.850844 23 C 1.714327 5.957939 7.077762 4.493876 5.399862 24 C 2.543477 6.139350 6.694452 4.927454 5.886303 25 C 3.989182 7.168928 7.759413 6.383223 7.345733 26 C 4.701612 8.069797 9.094846 7.342853 8.292085 27 C 6.077725 9.154657 10.147700 8.678323 9.634424 28 C 6.764319 9.432970 10.042277 9.152671 10.117325 29 C 6.301567 8.687019 8.859008 8.413566 9.368920 30 C 4.985123 7.535844 7.637076 7.028443 7.982462 31 C 8.197997 10.696638 11.308001 10.583762 11.548712 32 H 7.359636 6.751392 5.281393 4.629675 3.694525 33 H 7.416766 7.309829 2.677515 4.962926 4.650999 34 H 2.934863 2.588973 4.471176 2.437636 2.760701 35 H 6.167532 2.684423 4.499448 6.012000 6.316100 36 H 3.746196 5.607772 3.092456 3.329520 4.066192 37 H 2.445131 6.539965 8.106525 5.261950 6.109942 38 H 4.422996 8.097048 9.421676 7.191097 8.108102 39 H 6.776182 9.930849 11.161860 9.469984 10.413543 40 H 7.129304 9.154600 9.010594 9.037032 9.975298 41 H 4.921206 7.096715 6.714326 6.584916 7.511486 42 H 5.274708 6.512139 2.259934 3.356486 3.552071 43 H 4.719444 6.961880 3.799330 2.588715 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186094 6.617656 6.142445 0.000000 10 N 15.687054 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321708 2.198747 1.341367 7.191883 14.597567 13 C 3.609450 2.431812 1.454708 4.896500 12.341242 14 C 4.488260 2.868858 2.438501 3.775515 11.377231 15 C 4.922481 3.706758 3.268944 3.606733 10.989357 16 C 5.563655 4.201032 4.199691 4.019383 11.130743 17 C 6.142134 5.139995 5.125376 4.814798 11.369284 18 C 6.390265 5.798589 5.483518 5.080223 11.231873 19 C 5.600092 5.264710 4.682389 5.042000 11.461965 20 C 4.699385 4.181916 3.470503 4.539575 11.508150 21 C 5.779414 4.328928 3.756697 2.409663 9.955123 22 C 7.087362 5.392621 5.042708 1.300336 8.874979 23 C 9.194307 7.252233 7.177294 2.307995 7.766164 24 C 9.303933 7.563773 7.249462 1.377726 6.863549 25 C 10.631861 8.976231 8.576401 2.459623 5.388563 26 C 11.808858 10.034549 9.739292 3.741038 4.831526 27 C 13.044152 11.337002 10.975076 4.879661 3.508947 28 C 13.218378 11.684898 11.179538 5.072718 2.596034 29 C 12.188293 10.800514 10.192089 4.226243 3.509628 30 C 10.859832 9.426203 8.851233 2.840472 4.833159 31 C 14.580456 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179655 33 H 2.152411 3.226342 2.129124 7.332484 14.510515 34 H 5.895703 4.210881 4.476902 4.112621 11.214892 35 H 7.432484 6.882898 6.562957 5.482157 10.940707 36 H 6.022576 4.875165 4.031634 2.566613 9.718062 37 H 10.053610 8.029469 8.069640 3.351219 7.730197 38 H 11.847456 9.944733 9.784561 4.095372 5.635196 39 H 13.955353 12.176188 11.878812 5.845191 3.487825 40 H 12.509887 11.279377 10.571320 4.860796 3.489043 41 H 10.082465 8.799901 8.125094 2.466785 5.651722 42 H 3.931609 3.305279 2.069690 4.942460 12.126529 43 H 4.146899 2.792818 2.085987 5.114033 12.434272 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643453 4.124105 2.680860 1.558253 0.000000 16 C 5.044072 5.059068 3.892166 2.586816 1.482898 17 C 5.750033 5.746704 4.983455 3.820584 2.455484 18 C 6.301518 5.866993 5.296094 4.364252 2.818223 19 C 5.736770 4.917230 4.478466 3.862046 2.419303 20 C 4.803522 3.856163 3.151695 2.664490 1.473072 21 C 5.478318 4.791876 2.596579 1.470828 1.576189 22 C 6.614619 6.176436 3.879819 2.616658 2.672787 23 C 8.507767 8.405657 6.081313 4.784638 4.870084 24 C 8.801033 8.378529 6.032527 4.829446 4.728084 25 C 10.201202 9.648699 7.309959 6.184377 5.971430 26 C 11.284955 10.869575 8.487006 7.328478 7.192487 27 C 12.578096 12.062118 9.691737 8.580188 8.371470 28 C 12.888237 12.166322 9.869884 8.845985 8.515243 29 C 11.961654 11.098207 8.886972 7.934161 7.522608 30 C 10.595878 9.793550 7.559021 6.563241 6.187780 31 C 14.288078 13.505550 11.231968 10.244191 9.878070 32 H 1.080307 3.136551 4.463510 4.877414 5.409341 33 H 3.151943 1.080351 2.873389 4.068334 4.438787 34 H 5.145197 5.494981 4.171294 2.767292 2.225221 35 H 7.367430 6.915519 6.323494 5.352827 3.797249 36 H 5.947502 4.884282 2.758832 2.182963 2.210340 37 H 9.279938 9.328790 7.024317 5.724126 5.842191 38 H 11.210741 10.982421 8.583650 7.380119 7.363773 39 H 13.430767 13.001971 10.606511 9.474502 9.311884 40 H 12.393081 11.380193 9.274810 8.418425 7.924804 41 H 9.920188 8.982581 6.848567 5.939012 5.479321 42 H 4.144651 2.665350 1.087160 2.176873 2.906561 43 H 3.899540 3.168859 1.093435 2.117680 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636170 3.731683 4.056140 3.629444 2.650219 22 C 3.091382 4.136466 4.653199 4.583656 3.877045 23 C 4.717551 5.571837 6.311938 6.615663 6.136520 24 C 4.830137 5.572422 6.004043 6.184104 5.776664 25 C 6.089667 6.658308 6.901700 7.105789 6.845834 26 C 7.166545 7.723493 8.080935 8.394266 8.152851 27 C 8.374526 8.828557 9.053165 9.367107 9.216999 28 C 8.649920 9.005316 9.004080 9.227845 9.162672 29 C 7.792796 8.121746 7.972654 8.082339 8.030893 30 C 6.479077 6.906838 6.853456 6.937787 6.789143 31 C 10.016987 10.301060 10.216715 10.444781 10.447326 32 H 5.567987 6.196299 6.874500 6.464337 5.641581 33 H 5.546619 6.151516 6.027427 4.908704 3.894610 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303008 2.192453 1.088433 2.161885 3.331239 36 H 3.478395 4.387177 4.373182 3.697770 2.727722 37 H 5.536926 6.333504 7.163377 7.574215 7.140094 38 H 7.219662 7.850989 8.391763 8.768878 8.464173 39 H 9.239468 9.694908 9.991733 10.363410 10.213699 40 H 8.287958 8.528824 8.198552 8.225841 8.250270 41 H 5.925482 6.327820 6.123357 6.072061 5.924739 42 H 4.312702 5.251538 5.268021 4.250255 2.950198 43 H 4.672539 5.867710 6.283113 5.519451 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475120 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974115 4.405433 3.778360 2.421994 28 C 7.450352 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953758 3.764740 2.421976 30 C 5.127586 4.132148 3.772637 2.485601 1.400608 31 C 8.831384 7.726926 6.621295 5.705640 4.230648 32 H 6.305181 7.330625 9.053266 9.468558 10.898855 33 H 5.003989 6.455421 8.789819 8.599758 9.773834 34 H 2.962806 3.063367 4.266272 4.680902 6.028098 35 H 4.866814 5.269613 6.682042 6.286957 6.999431 36 H 1.085497 2.131483 4.486515 3.911614 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293335 4.840447 2.722217 2.734422 2.162253 39 H 8.228327 6.868847 5.067700 4.654370 3.406352 40 H 6.951784 6.156548 5.896938 4.634910 3.406481 41 H 4.471481 3.734007 4.039337 2.676203 2.146871 42 H 2.751452 4.143652 6.478286 6.199568 7.344292 43 H 3.083853 4.111740 6.089254 6.130080 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920909 13.241758 13.624806 12.751713 11.375616 33 H 11.052172 12.175079 12.160365 11.019384 9.770327 34 H 6.958698 8.237759 8.685528 7.971893 6.641758 35 H 8.126949 8.983050 8.853431 7.840530 6.847910 36 H 6.263555 7.328273 7.311897 6.226950 4.936427 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147847 1.083438 42 H 8.603066 9.718235 9.743305 8.659606 7.392044 43 H 8.494855 9.710488 9.964006 9.061178 7.747552 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082519 5.538385 6.120271 0.000000 35 H 9.980228 7.909662 7.018555 4.186003 0.000000 36 H 8.631223 6.871820 4.861301 3.973705 5.112444 37 H 6.624396 9.746575 9.767506 4.957661 7.475138 38 H 4.586958 11.773165 11.262466 6.851249 8.501602 39 H 2.673584 14.054978 13.153417 9.021934 9.904694 40 H 2.673909 13.227822 11.204152 8.587558 8.001064 41 H 4.600791 10.747721 8.889143 6.239852 6.156461 42 H 11.051666 5.193964 2.567904 4.797552 6.237050 43 H 11.325488 4.806538 3.519906 4.758670 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612548 2.250492 0.000000 39 H 8.327221 4.698248 2.460648 0.000000 40 H 6.549915 6.332834 4.958746 4.300928 0.000000 41 H 4.134336 4.786143 4.295676 4.958126 2.483391 42 H 2.487266 7.485549 8.830588 10.684810 8.928115 43 H 3.236234 6.968626 8.521801 10.577368 9.502997 41 42 43 41 H 0.000000 42 H 6.577483 0.000000 43 H 7.124353 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325852089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000022 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1938. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1938. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 -0.000000172 -0.000000293 -0.000000936 2 9 -0.000000017 0.000001221 0.000000505 3 9 -0.000000284 0.000001549 0.000000682 4 8 0.000000134 0.000000900 -0.000000806 5 1 -0.000000163 0.000001346 -0.000001444 6 7 -0.000000496 0.000002743 0.000000051 7 7 0.000000188 0.000001848 -0.000001007 8 7 -0.000000571 0.000002099 -0.000000045 9 7 -0.000000055 -0.000000842 -0.000000114 10 7 0.000000460 -0.000003733 0.000000827 11 6 -0.000000747 0.000002603 -0.000000709 12 6 0.000000061 0.000001905 -0.000000405 13 6 -0.000000055 0.000001088 -0.000000510 14 6 -0.000000439 0.000001227 -0.000000352 15 6 -0.000000117 0.000000393 -0.000000187 16 6 -0.000000051 0.000001027 0.000000064 17 6 -0.000000590 0.000000913 0.000000289 18 6 -0.000000196 0.000000632 0.000001049 19 6 -0.000000161 0.000001606 0.000000989 20 6 -0.000000446 0.000001084 0.000001063 21 6 0.000000182 0.000000418 0.000000055 22 6 0.000000267 -0.000000095 -0.000000017 23 6 0.000000528 -0.000000800 -0.000000874 24 6 0.000000070 -0.000001030 -0.000000114 25 6 0.000000243 -0.000001713 -0.000000098 26 6 0.000000586 -0.000001962 -0.000000419 27 6 0.000000427 -0.000002421 -0.000000144 28 6 0.000000360 -0.000002701 0.000000578 29 6 0.000000257 -0.000002593 0.000000815 30 6 0.000000110 -0.000001897 0.000000491 31 6 0.000000472 -0.000003483 0.000000859 32 1 -0.000000316 0.000002909 -0.000001047 33 1 -0.000000459 0.000002246 0.000000262 34 1 -0.000000072 0.000000840 -0.000000365 35 1 -0.000000378 0.000000868 0.000001527 36 1 -0.000000041 0.000000249 0.000000331 37 1 0.000000288 -0.000001120 -0.000000996 38 1 0.000000427 -0.000002152 -0.000000813 39 1 0.000000483 -0.000003001 -0.000000290 40 1 0.000000247 -0.000002401 0.000001251 41 1 0.000000224 -0.000001465 0.000000689 42 1 -0.000000235 0.000001053 0.000000061 43 1 0.000000048 0.000000934 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000138 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 66 DE= 1.32D-11 DEPred=-1.91D-11 R=-6.91D-01 Trust test=-6.91D-01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00074 0.00190 0.00257 0.00575 0.00772 Eigenvalues --- 0.00921 0.01287 0.01598 0.01697 0.01728 Eigenvalues --- 0.01800 0.01880 0.01907 0.01963 0.02098 Eigenvalues --- 0.02113 0.02142 0.02150 0.02159 0.02188 Eigenvalues --- 0.02195 0.02210 0.02220 0.02259 0.02366 Eigenvalues --- 0.02440 0.02499 0.02567 0.02582 0.02621 Eigenvalues --- 0.03132 0.03597 0.04755 0.05072 0.05622 Eigenvalues --- 0.05695 0.05961 0.06705 0.06806 0.07357 Eigenvalues --- 0.07856 0.08356 0.09129 0.10285 0.12359 Eigenvalues --- 0.12729 0.14240 0.15499 0.15626 0.15877 Eigenvalues --- 0.15985 0.15994 0.15999 0.16008 0.16083 Eigenvalues --- 0.16432 0.16847 0.18041 0.19467 0.20973 Eigenvalues --- 0.21907 0.22280 0.22608 0.22823 0.23599 Eigenvalues --- 0.23943 0.24293 0.24326 0.24602 0.24993 Eigenvalues --- 0.25168 0.25794 0.26254 0.27398 0.28617 Eigenvalues --- 0.29271 0.29496 0.30935 0.31471 0.32477 Eigenvalues --- 0.32705 0.33282 0.34248 0.34512 0.34940 Eigenvalues --- 0.35003 0.35099 0.35240 0.35271 0.35374 Eigenvalues --- 0.35427 0.35449 0.35558 0.35731 0.35961 Eigenvalues --- 0.36044 0.36109 0.37185 0.39853 0.41999 Eigenvalues --- 0.42502 0.43180 0.45719 0.45759 0.46242 Eigenvalues --- 0.46369 0.47225 0.48264 0.48600 0.49025 Eigenvalues --- 0.49288 0.51164 0.51493 0.52645 0.52911 Eigenvalues --- 0.54823 0.55311 0.56836 0.58738 0.60085 Eigenvalues --- 0.64314 0.67418 1.29474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.45098161D-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: 0.24122 0.75878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49767 -0.00000 -0.00000 0.00000 -0.00000 2.49767 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 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-0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.377193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612512 5.315353 7.281434 2 9 0 -1.115669 7.945785 3.831384 3 9 0 3.888856 9.618386 3.864487 4 8 0 3.105103 5.629123 4.901136 5 1 0 3.257149 5.388172 3.965630 6 7 0 5.277044 7.434530 0.956557 7 7 0 4.369498 6.034449 2.467803 8 7 0 4.958074 7.079232 3.088877 9 7 0 2.047219 7.544761 8.477739 10 7 0 -0.367774 9.397655 15.460546 11 6 0 4.583825 6.294005 1.190465 12 6 0 5.490521 7.902980 2.173887 13 6 0 4.934252 7.174470 4.540268 14 6 0 3.530669 6.931661 5.060429 15 6 0 2.415906 8.011401 4.920380 16 6 0 1.057805 7.521378 4.582114 17 6 0 0.114238 8.377770 4.147398 18 6 0 0.348403 9.808770 4.259116 19 6 0 1.637496 10.186832 4.203017 20 6 0 2.661775 9.350700 4.358446 21 6 0 3.062565 7.583968 6.292789 22 6 0 2.279415 6.924837 7.358521 23 6 0 0.980530 5.534056 8.859940 24 6 0 1.311191 6.769193 9.346581 25 6 0 0.950141 7.317846 10.667414 26 6 0 0.332427 6.522221 11.641481 27 6 0 -0.010172 7.052492 12.875001 28 6 0 0.268332 8.396474 13.151347 29 6 0 0.890082 9.200410 12.190014 30 6 0 1.226997 8.659682 10.958155 31 6 0 -0.084026 8.951168 14.430544 32 1 0 4.227274 5.638204 0.409531 33 1 0 6.007558 8.813872 2.438664 34 1 0 0.825973 6.470175 4.700513 35 1 0 -0.477040 10.446095 4.570799 36 1 0 3.689902 8.376068 6.689436 37 1 0 0.405215 4.750893 9.331430 38 1 0 0.122499 5.476874 11.442765 39 1 0 -0.487401 6.433539 13.626249 40 1 0 1.104016 10.240029 12.411341 41 1 0 1.708257 9.272551 10.205415 42 1 0 5.317388 8.152120 4.821915 43 1 0 5.576975 6.395818 4.960040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701984 5.067637 4.278316 0.977931 0.000000 6 N 7.610767 7.028001 3.892602 4.851446 4.161980 7 N 5.593667 5.966541 3.876383 2.772020 1.974456 8 N 5.646378 6.180015 2.862185 2.969950 2.553728 9 N 2.567174 5.635006 5.382717 4.192956 5.145283 10 N 9.353320 11.743282 12.354602 11.737284 12.702327 11 C 6.847362 6.495157 4.322602 4.049416 3.206578 12 C 6.915330 6.811085 2.892417 4.277678 3.810846 13 C 4.690870 6.139950 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915573 16 C 3.529954 2.338313 3.595453 2.806035 3.125337 17 C 4.630919 1.341323 3.983328 4.131398 4.341500 18 C 5.560862 2.407732 3.567462 5.047874 5.299870 19 C 5.762689 3.569358 2.346562 4.838796 5.070183 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205472 22 C 1.743887 5.000962 4.696144 2.898167 3.850845 23 C 1.714327 5.957924 7.077758 4.493882 5.399866 24 C 2.543478 6.139333 6.694446 4.927459 5.886307 25 C 3.989183 7.168904 7.759403 6.383228 7.345736 26 C 4.701613 8.069767 9.094837 7.342861 8.292091 27 C 6.077725 9.154622 10.147688 8.678331 9.634430 28 C 6.764319 9.432936 10.042262 9.152676 10.117327 29 C 6.301566 8.686991 8.858992 8.413569 9.368920 30 C 4.985122 7.535821 7.637063 7.028445 7.982462 31 C 8.197998 10.696601 11.307985 10.583767 11.548715 32 H 7.359638 6.751374 5.281392 4.629673 3.694523 33 H 7.416770 7.309829 2.677520 4.962926 4.650999 34 H 2.934861 2.588973 4.471177 2.437633 2.760689 35 H 6.167519 2.684424 4.499447 6.011995 6.316089 36 H 3.746197 5.607773 3.092454 3.329521 4.066192 37 H 2.445132 6.539949 8.106522 5.261957 6.109949 38 H 4.422998 8.097018 9.421670 7.191106 8.108110 39 H 6.776183 9.930810 11.161849 9.469993 10.413550 40 H 7.129303 9.154574 9.010576 9.037034 9.975297 41 H 4.921205 7.096699 6.714311 6.584916 7.511484 42 H 5.274712 6.512139 2.259936 3.356486 3.552073 43 H 4.719453 6.961878 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617655 6.142445 0.000000 10 N 15.687049 14.232507 13.667404 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420317 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454708 4.896504 12.341251 14 C 4.488260 2.868856 2.438500 3.775516 11.377232 15 C 4.922477 3.706750 3.268938 3.606729 10.989343 16 C 5.563649 4.201021 4.199685 4.019376 11.130722 17 C 6.142127 5.139983 5.125369 4.814787 11.369249 18 C 6.390259 5.798578 5.483512 5.080207 11.231828 19 C 5.600087 5.264702 4.682384 5.041989 11.461931 20 C 4.699382 4.181910 3.470499 4.539567 11.508127 21 C 5.779413 4.328926 3.756696 2.409663 9.955122 22 C 7.087362 5.392620 5.042708 1.300335 8.874979 23 C 9.194309 7.252235 7.177298 2.307995 7.766164 24 C 9.303933 7.563774 7.249464 1.377726 6.863549 25 C 10.631860 8.976231 8.576403 2.459623 5.388564 26 C 11.808859 10.034552 9.739297 3.741038 4.831527 27 C 13.044152 11.337005 10.975081 4.879661 3.508948 28 C 13.218375 11.684898 11.179540 5.072717 2.596034 29 C 12.188286 10.800511 10.192088 4.226242 3.509627 30 C 10.859827 9.426200 8.851231 2.840471 4.833158 31 C 14.580452 13.093826 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572257 16.179648 33 H 2.152412 3.226342 2.129124 7.332486 14.510515 34 H 5.895696 4.210870 4.476894 4.112616 11.214877 35 H 7.432480 6.882888 6.562951 5.482135 10.940647 36 H 6.022576 4.875163 4.031634 2.566614 9.718062 37 H 10.053613 8.029473 8.069644 3.351218 7.730198 38 H 11.847460 9.944739 9.784569 4.095373 5.635197 39 H 13.955354 12.176192 11.878818 5.845192 3.487827 40 H 12.509879 11.279372 10.571317 4.860795 3.489041 41 H 10.082457 8.799895 8.125089 2.466782 5.651721 42 H 3.931610 3.305279 2.069690 4.942463 12.126536 43 H 4.146898 2.792819 2.085987 5.114045 12.434294 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621685 1.516433 0.000000 15 C 4.643446 4.124104 2.680859 1.558252 0.000000 16 C 5.044061 5.059066 3.892164 2.586814 1.482898 17 C 5.750020 5.746702 4.983453 3.820583 2.455484 18 C 6.301507 5.866992 5.296093 4.364250 2.818222 19 C 5.736761 4.917229 4.478466 3.862046 2.419303 20 C 4.803516 3.856163 3.151696 2.664491 1.473073 21 C 5.478316 4.791877 2.596580 1.470828 1.576190 22 C 6.614617 6.176438 3.879822 2.616659 2.672785 23 C 8.507768 8.405660 6.081319 4.784641 4.870080 24 C 8.801032 8.378532 6.032533 4.829448 4.728079 25 C 10.201199 9.648700 7.309966 6.184378 5.971422 26 C 11.284955 10.869580 8.487017 7.328481 7.192479 27 C 12.578095 12.062121 9.691747 8.580191 8.371461 28 C 12.888233 12.166323 9.869893 8.845986 8.515232 29 C 11.961647 11.098205 8.886977 7.934160 7.522597 30 C 10.595871 9.793548 7.559025 6.563241 6.187770 31 C 14.288073 13.505550 11.231977 10.244192 9.878059 32 H 1.080307 3.136552 4.463511 4.877412 5.409333 33 H 3.151943 1.080351 2.873389 4.068335 4.438787 34 H 5.145185 5.494977 4.171291 2.767289 2.225221 35 H 7.367419 6.915519 6.323492 5.352824 3.797246 36 H 5.947501 4.884283 2.758835 2.182964 2.210341 37 H 9.279941 9.328795 7.024325 5.724130 5.842188 38 H 11.210744 10.982429 8.583662 7.380124 7.363766 39 H 13.430768 13.001976 10.606524 9.474507 9.311874 40 H 12.393072 11.380188 9.274812 8.418423 7.924793 41 H 9.920179 8.982576 6.848567 5.939009 5.479312 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899540 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735156 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877042 23 C 4.717543 5.571824 6.311922 6.615653 6.136514 24 C 4.830127 5.572407 6.004023 6.184091 5.776655 25 C 6.089654 6.658287 6.901672 7.105769 6.845821 26 C 7.166530 7.723468 8.080903 8.394244 8.152838 27 C 8.374509 8.828527 9.053128 9.367080 9.216982 28 C 8.649903 9.005287 9.004042 9.227817 9.162654 29 C 7.792780 8.121721 7.972620 8.082312 8.030874 30 C 6.479063 6.906817 6.853427 6.937765 6.789127 31 C 10.016968 10.301028 10.216674 10.444750 10.447306 32 H 5.567974 6.196284 6.874487 6.464326 5.641574 33 H 5.546618 6.151517 6.027429 4.908706 3.894613 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373180 3.697771 2.727722 37 H 5.536918 6.333490 7.163360 7.574204 7.140088 38 H 7.219648 7.850965 8.391732 8.768858 8.464161 39 H 9.239450 9.694876 9.991694 10.363382 10.213682 40 H 8.287943 8.528800 8.198519 8.225814 8.250251 41 H 5.925471 6.327804 6.123333 6.072042 5.924723 42 H 4.312701 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283522 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421976 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305178 7.330624 9.053266 9.468556 10.898852 33 H 5.003991 6.455423 8.789823 8.599761 9.773836 34 H 2.962806 3.063367 4.266268 4.680896 6.028090 35 H 4.866809 5.269601 6.682018 6.286929 6.999393 36 H 1.085497 2.131483 4.486515 3.911615 4.944738 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293337 4.840448 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676203 2.146871 42 H 2.751453 4.143654 6.478291 6.199573 7.344298 43 H 3.083857 4.111747 6.089266 6.130094 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455805 3.723067 32 H 11.920908 13.241756 13.624800 12.751704 11.375609 33 H 11.052177 12.175083 12.160366 11.019383 9.770325 34 H 6.958688 8.237747 8.685516 7.971883 6.641750 35 H 8.126904 8.982999 8.853380 7.840484 6.847871 36 H 6.263557 7.328275 7.311898 6.226949 4.936426 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603075 9.718244 9.743311 8.659609 7.392047 43 H 8.494876 9.710511 9.964026 9.061193 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451075 4.167933 0.000000 34 H 10.082505 5.538372 6.120270 0.000000 35 H 9.980172 7.909649 7.018558 4.186001 0.000000 36 H 8.631223 6.871818 4.861302 3.973705 5.112439 37 H 6.624396 9.746577 9.767511 4.957657 7.475113 38 H 4.586959 11.773167 11.262473 6.851239 8.501560 39 H 2.673584 14.054977 13.153423 9.021921 9.904640 40 H 2.673909 13.227812 11.204148 8.587548 8.001019 41 H 4.600791 10.747710 8.889139 6.239846 6.156430 42 H 11.051674 5.193964 2.567905 4.797550 6.237049 43 H 11.325510 4.806538 3.519904 4.758666 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612551 2.250491 0.000000 39 H 8.327224 4.698247 2.460648 0.000000 40 H 6.549912 6.332834 4.958746 4.300927 0.000000 41 H 4.134332 4.786142 4.295676 4.958126 2.483391 42 H 2.487267 7.485554 8.830598 10.684821 8.928116 43 H 3.236239 6.968639 8.521824 10.577393 9.503010 41 42 43 41 H 0.000000 42 H 6.577482 0.000000 43 H 7.124361 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334017902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000023 -0.000014 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2101 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2272 209. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000000117 -0.000000940 2 9 -0.000000241 0.000001152 0.000000425 3 9 -0.000000274 0.000001441 0.000000673 4 8 -0.000000064 0.000001097 -0.000000504 5 1 0.000000004 0.000001257 -0.000001381 6 7 -0.000000454 0.000002548 -0.000000117 7 7 -0.000000295 0.000002069 -0.000000784 8 7 -0.000000154 0.000001707 -0.000000216 9 7 0.000000074 -0.000000749 0.000000000 10 7 0.000000573 -0.000003934 0.000000884 11 6 -0.000000044 0.000002809 -0.000000869 12 6 -0.000000527 0.000002171 -0.000000361 13 6 -0.000000262 0.000001184 -0.000000430 14 6 -0.000000158 0.000000748 -0.000000308 15 6 -0.000000258 0.000000987 -0.000000007 16 6 -0.000000142 0.000000834 0.000000094 17 6 -0.000000145 0.000001111 0.000000477 18 6 -0.000000294 0.000000885 0.000000929 19 6 -0.000000366 0.000001280 0.000001282 20 6 -0.000000303 0.000000980 0.000000804 21 6 0.000000041 0.000000259 0.000000028 22 6 -0.000000098 -0.000000237 -0.000000326 23 6 0.000000223 -0.000000839 -0.000000777 24 6 0.000000259 -0.000001052 -0.000000300 25 6 0.000000254 -0.000001683 -0.000000023 26 6 0.000000419 -0.000002008 -0.000000310 27 6 0.000000536 -0.000002720 -0.000000216 28 6 0.000000407 -0.000002782 0.000000534 29 6 0.000000245 -0.000002455 0.000000719 30 6 0.000000189 -0.000001833 0.000000491 31 6 0.000000341 -0.000003138 0.000000918 32 1 -0.000000318 0.000002892 -0.000000982 33 1 -0.000000379 0.000002156 0.000000223 34 1 -0.000000103 0.000000876 -0.000000376 35 1 -0.000000355 0.000000894 0.000001357 36 1 -0.000000057 0.000000229 0.000000248 37 1 0.000000346 -0.000001167 -0.000001076 38 1 0.000000441 -0.000002100 -0.000000786 39 1 0.000000545 -0.000003024 -0.000000248 40 1 0.000000219 -0.000002377 0.000001242 41 1 0.000000129 -0.000001441 0.000000708 42 1 -0.000000175 0.000001109 0.000000027 43 1 -0.000000035 0.000000980 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003934 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000085 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 67 DE= -5.46D-12 DEPred=-2.38D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00191 0.00287 0.00587 0.00749 Eigenvalues --- 0.01140 0.01428 0.01588 0.01675 0.01736 Eigenvalues --- 0.01791 0.01889 0.01897 0.01953 0.02099 Eigenvalues --- 0.02120 0.02143 0.02155 0.02159 0.02183 Eigenvalues --- 0.02193 0.02208 0.02218 0.02258 0.02373 Eigenvalues --- 0.02438 0.02512 0.02539 0.02578 0.02623 Eigenvalues --- 0.03066 0.03517 0.04721 0.05026 0.05653 Eigenvalues --- 0.05696 0.05953 0.06667 0.06977 0.07325 Eigenvalues --- 0.07793 0.08489 0.09072 0.10417 0.12163 Eigenvalues --- 0.12968 0.13812 0.15451 0.15847 0.15943 Eigenvalues --- 0.15982 0.15998 0.16006 0.16014 0.16096 Eigenvalues --- 0.16359 0.16880 0.18081 0.19577 0.20942 Eigenvalues --- 0.21950 0.22220 0.22794 0.22852 0.23624 Eigenvalues --- 0.23885 0.24246 0.24349 0.24631 0.24995 Eigenvalues --- 0.25095 0.25764 0.26153 0.27478 0.28766 Eigenvalues --- 0.29554 0.29791 0.31074 0.31547 0.32286 Eigenvalues --- 0.32745 0.33343 0.34330 0.34582 0.34952 Eigenvalues --- 0.35075 0.35105 0.35243 0.35290 0.35398 Eigenvalues --- 0.35439 0.35477 0.35562 0.35757 0.35969 Eigenvalues --- 0.36078 0.36244 0.37510 0.39720 0.41975 Eigenvalues --- 0.42511 0.43933 0.45660 0.45778 0.46190 Eigenvalues --- 0.46445 0.47167 0.47875 0.48384 0.49222 Eigenvalues --- 0.50477 0.51101 0.51924 0.52533 0.53133 Eigenvalues --- 0.54999 0.55519 0.56735 0.58782 0.60212 Eigenvalues --- 0.64330 0.67578 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.23145218D-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: 0.58092 0.41908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49767 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 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-0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000015 0.000004 NO Predicted change in Energy=-1.266680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315361 7.281428 2 9 0 -1.115668 7.945782 3.831356 3 9 0 3.888854 9.618390 3.864490 4 8 0 3.105098 5.629127 4.901137 5 1 0 3.257151 5.388174 3.965631 6 7 0 5.277055 7.434525 0.956565 7 7 0 4.369516 6.034440 2.467812 8 7 0 4.958078 7.079232 3.088885 9 7 0 2.047205 7.544767 8.477737 10 7 0 -0.367737 9.397640 15.460566 11 6 0 4.583847 6.293994 1.190474 12 6 0 5.490521 7.902981 2.173895 13 6 0 4.934248 7.174474 4.540276 14 6 0 3.530662 6.931664 5.060431 15 6 0 2.415899 8.011404 4.920373 16 6 0 1.057801 7.521378 4.582101 17 6 0 0.114237 8.377768 4.147375 18 6 0 0.348399 9.808769 4.259089 19 6 0 1.637492 10.186834 4.203001 20 6 0 2.661770 9.350703 4.358440 21 6 0 3.062552 7.583973 6.292787 22 6 0 2.279399 6.924844 7.358517 23 6 0 0.980512 5.534063 8.859936 24 6 0 1.311178 6.769198 9.346579 25 6 0 0.950136 7.317848 10.667415 26 6 0 0.332427 6.522221 11.641484 27 6 0 -0.010162 7.052487 12.875008 28 6 0 0.268347 8.396468 13.151358 29 6 0 0.890092 9.200406 12.190023 30 6 0 1.226997 8.659682 10.958159 31 6 0 -0.083999 8.951157 14.430560 32 1 0 4.227307 5.638185 0.409541 33 1 0 6.007547 8.813880 2.438670 34 1 0 0.825969 6.470176 4.700502 35 1 0 -0.477049 10.446093 4.570762 36 1 0 3.689886 8.376075 6.689436 37 1 0 0.405198 4.750900 9.331427 38 1 0 0.122495 5.476875 11.442765 39 1 0 -0.487387 6.433533 13.626258 40 1 0 1.104031 10.240024 12.411353 41 1 0 1.708254 9.272553 10.205418 42 1 0 5.317381 8.152125 4.821923 43 1 0 5.576970 6.395825 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947550 5.276738 0.000000 4 O 2.827032 4.932158 4.195608 0.000000 5 H 3.701988 5.067636 4.278317 0.977931 0.000000 6 N 7.610767 7.027996 3.892608 4.851444 4.161976 7 N 5.593671 5.966550 3.876395 2.772021 1.974456 8 N 5.646380 6.180014 2.862189 2.969949 2.553725 9 N 2.567174 5.635019 5.382716 4.192956 5.145285 10 N 9.353321 11.743331 12.354605 11.737283 12.702329 11 C 6.847364 6.495162 4.322613 4.049415 3.206576 12 C 6.915330 6.811075 2.892417 4.277675 3.810842 13 C 4.690872 6.139949 2.742673 2.421592 2.516692 14 C 3.350320 4.911970 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915574 16 C 3.529952 2.338312 3.595453 2.806033 3.125337 17 C 4.630918 1.341323 3.983328 4.131396 4.341499 18 C 5.560862 2.407732 3.567461 5.047873 5.299869 19 C 5.762689 3.569360 2.346561 4.838796 5.070185 20 C 5.092036 4.064562 1.349584 3.786976 4.026215 21 C 2.868221 4.862826 3.273874 2.399984 3.205473 22 C 1.743887 5.000966 4.696143 2.898168 3.850847 23 C 1.714327 5.957935 7.077758 4.493884 5.399869 24 C 2.543478 6.139350 6.694446 4.927460 5.886309 25 C 3.989182 7.168930 7.759404 6.383228 7.345738 26 C 4.701613 8.069796 9.094838 7.342861 8.292092 27 C 6.077725 9.154658 10.147690 8.678330 9.634431 28 C 6.764319 9.432977 10.042264 9.152676 10.117329 29 C 6.301567 8.687029 8.858995 8.413569 9.368922 30 C 4.985122 7.535852 7.637064 7.028446 7.982464 31 C 8.197998 10.696646 11.307988 10.583767 11.548717 32 H 7.359641 6.751386 5.281406 4.629673 3.694522 33 H 7.416768 7.309813 2.677510 4.962923 4.650995 34 H 2.934859 2.588973 4.471178 2.437631 2.760690 35 H 6.167520 2.684421 4.499447 6.011995 6.316089 36 H 3.746197 5.607774 3.092451 3.329522 4.066193 37 H 2.445132 6.539961 8.106523 5.261959 6.109952 38 H 4.422997 8.097043 9.421669 7.191106 8.108111 39 H 6.776183 9.930848 11.161850 9.469992 10.413551 40 H 7.129303 9.154615 9.010579 9.037034 9.975299 41 H 4.921205 7.096727 6.714313 6.584917 7.511486 42 H 5.274714 6.512137 2.259933 3.356485 3.552071 43 H 4.719456 6.961877 3.799331 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617659 6.142445 0.000000 10 N 15.687050 14.232510 13.667399 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597562 13 C 3.609450 2.431811 1.454707 4.896502 12.341242 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922477 3.706759 3.268940 3.606733 10.989356 16 C 5.563646 4.201031 4.199684 4.019384 11.130747 17 C 6.142122 5.139992 5.125368 4.814800 11.369289 18 C 6.390255 5.798588 5.483511 5.080221 11.231873 19 C 5.600087 5.264714 4.682386 5.041999 11.461960 20 C 4.699384 4.181922 3.470502 4.539571 11.508141 21 C 5.779414 4.328931 3.756696 2.409663 9.955122 22 C 7.087362 5.392625 5.042709 1.300335 8.874979 23 C 9.194309 7.252239 7.177298 2.307994 7.766165 24 C 9.303933 7.563777 7.249464 1.377726 6.863549 25 C 10.631860 8.976234 8.576401 2.459623 5.388564 26 C 11.808859 10.034554 9.739294 3.741037 4.831527 27 C 13.044152 11.337007 10.975077 4.879661 3.508948 28 C 13.218376 11.684901 11.179537 5.072717 2.596034 29 C 12.188288 10.800515 10.192085 4.226242 3.509628 30 C 10.859828 9.426204 8.851230 2.840471 4.833159 31 C 14.580453 13.093829 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332481 14.510506 34 H 5.895694 4.210878 4.476895 4.112623 11.214898 35 H 7.432475 6.882897 6.562951 5.482154 10.940705 36 H 6.022576 4.875167 4.031634 2.566612 9.718057 37 H 10.053614 8.029477 8.069645 3.351218 7.730198 38 H 11.847459 9.944739 9.784565 4.095372 5.635198 39 H 13.955353 12.176193 11.878814 5.845191 3.487827 40 H 12.509881 11.279376 10.571315 4.860795 3.489042 41 H 10.082459 8.799900 8.125088 2.466782 5.651722 42 H 3.931611 3.305280 2.069690 4.942460 12.126525 43 H 4.146899 2.792814 2.085987 5.114039 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124100 2.680859 1.558252 0.000000 16 C 5.044066 5.059060 3.892163 2.586814 1.482898 17 C 5.750026 5.746693 4.983452 3.820582 2.455484 18 C 6.301513 5.866983 5.296092 4.364250 2.818222 19 C 5.736770 4.917224 4.478467 3.862047 2.419304 20 C 4.803526 3.856160 3.151697 2.664491 1.473072 21 C 5.478319 4.791875 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879822 2.616659 2.672787 23 C 8.507771 8.405659 6.081319 4.784642 4.870083 24 C 8.801035 8.378530 6.032531 4.829448 4.728084 25 C 10.201203 9.648698 7.309961 6.184378 5.971430 26 C 11.284957 10.869576 8.487010 7.328480 7.192486 27 C 12.578098 12.062117 9.691740 8.580189 8.371470 28 C 12.888238 12.166319 9.869885 8.845985 8.515243 29 C 11.961653 11.098202 8.886970 7.934159 7.522607 30 C 10.595876 9.793546 7.559020 6.563240 6.187779 31 C 14.288078 13.505546 11.231968 10.244191 9.878070 32 H 1.080307 3.136551 4.463510 4.877416 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438778 34 H 5.145191 5.494972 4.171291 2.767289 2.225220 35 H 7.367425 6.915510 6.323492 5.352825 3.797247 36 H 5.947504 4.884282 2.758835 2.182964 2.210341 37 H 9.279944 9.328794 7.024324 5.724130 5.842191 38 H 11.210745 10.982425 8.583657 7.380122 7.363772 39 H 13.430770 13.001972 10.606516 9.474505 9.311883 40 H 12.393079 11.380185 9.274805 8.418423 7.924804 41 H 9.920185 8.982574 6.848562 5.939009 5.479321 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899537 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365612 1.344560 0.000000 20 C 2.443188 2.735155 2.360377 1.331323 0.000000 21 C 2.636170 3.731684 4.056140 3.629447 2.650218 22 C 3.091382 4.136466 4.653197 4.583656 3.877043 23 C 4.717550 5.571834 6.311931 6.615659 6.136516 24 C 4.830137 5.572422 6.004039 6.184101 5.776659 25 C 6.089669 6.658309 6.901697 7.105785 6.845828 26 C 7.166546 7.723493 8.080929 8.394261 8.152845 27 C 8.374527 8.828557 9.053160 9.367101 9.216992 28 C 8.649924 9.005321 9.004079 9.227841 9.162665 29 C 7.792801 8.121753 7.972657 8.082336 8.030886 30 C 6.479081 6.906844 6.853458 6.937785 6.789137 31 C 10.016991 10.301066 10.216716 10.444777 10.447319 32 H 5.567984 6.196295 6.874498 6.464340 5.641587 33 H 5.546606 6.151501 6.027411 4.908691 3.894601 34 H 1.082955 2.109839 3.401341 3.836616 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373184 3.697773 2.727721 37 H 5.536925 6.333500 7.163370 7.574211 7.140091 38 H 7.219661 7.850985 8.391754 8.768872 8.464167 39 H 9.239469 9.694907 9.991727 10.363403 10.213692 40 H 8.287965 8.528835 8.198559 8.225840 8.250264 41 H 5.925488 6.327829 6.123362 6.072061 5.924733 42 H 4.312700 5.251537 5.268020 4.250257 2.950199 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330628 9.053270 9.468561 10.898858 33 H 5.003986 6.455419 8.789820 8.599756 9.773830 34 H 2.962806 3.063368 4.266273 4.680905 6.028102 35 H 4.866814 5.269609 6.682031 6.286950 6.999425 36 H 1.085497 2.131482 4.486514 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293336 4.840447 2.722217 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344292 43 H 3.083856 4.111747 6.089264 6.130089 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624808 12.751713 11.375617 33 H 11.052170 12.175075 12.160359 11.019375 9.770319 34 H 6.958701 8.237763 8.685534 7.971900 6.641764 35 H 8.126939 8.983042 8.853429 7.840532 6.847911 36 H 6.263553 7.328270 7.311893 6.226944 4.936422 37 H 2.911912 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603068 9.718235 9.743302 8.659601 7.392040 43 H 8.494864 9.710496 9.964011 9.061179 7.747554 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451066 4.167932 0.000000 34 H 10.082526 5.538381 6.120260 0.000000 35 H 9.980227 7.909659 7.018541 4.186001 0.000000 36 H 8.631218 6.871823 4.861299 3.973705 5.112446 37 H 6.624396 9.746581 9.767508 4.957663 7.475126 38 H 4.586959 11.773171 11.262467 6.851250 8.501589 39 H 2.673584 14.054982 13.153415 9.021937 9.904683 40 H 2.673909 13.227822 11.204140 8.587566 8.001071 41 H 4.600792 10.747720 8.889133 6.239859 6.156468 42 H 11.051664 5.193965 2.567906 4.797549 6.237050 43 H 11.325492 4.806535 3.519909 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612547 2.250491 0.000000 39 H 8.327219 4.698247 2.460648 0.000000 40 H 6.549908 6.332834 4.958746 4.300927 0.000000 41 H 4.134329 4.786142 4.295675 4.958125 2.483392 42 H 2.487267 7.485553 8.830592 10.684812 8.928107 43 H 3.236238 6.968637 8.521813 10.577378 9.502995 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124351 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326160469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000020 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2775 1244. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000312 -0.000000090 -0.000000956 2 9 -0.000000283 0.000001124 0.000000362 3 9 -0.000000269 0.000001385 0.000000745 4 8 -0.000000091 0.000000957 -0.000000736 5 1 -0.000000026 0.000001253 -0.000001085 6 7 -0.000000475 0.000002659 -0.000000230 7 7 -0.000000422 0.000002110 -0.000000750 8 7 -0.000000160 0.000001668 -0.000000445 9 7 0.000000211 -0.000000696 -0.000000025 10 7 0.000000453 -0.000003842 0.000000870 11 6 -0.000000236 0.000002612 -0.000000811 12 6 -0.000000277 0.000002290 0.000000008 13 6 -0.000000176 0.000001166 -0.000000318 14 6 0.000000002 0.000000879 -0.000000513 15 6 -0.000000178 0.000000878 0.000000224 16 6 -0.000000179 0.000000870 0.000000009 17 6 -0.000000141 0.000001202 0.000000548 18 6 -0.000000283 0.000001041 0.000001164 19 6 -0.000000484 0.000000945 0.000001250 20 6 -0.000000260 0.000001219 0.000000503 21 6 -0.000000217 0.000000265 0.000000001 22 6 0.000000080 -0.000000228 -0.000000334 23 6 0.000000201 -0.000000957 -0.000000753 24 6 0.000000242 -0.000001102 -0.000000396 25 6 0.000000322 -0.000001685 0.000000021 26 6 0.000000314 -0.000002125 -0.000000211 27 6 0.000000516 -0.000002600 -0.000000130 28 6 0.000000351 -0.000002772 0.000000515 29 6 0.000000192 -0.000002425 0.000000866 30 6 0.000000279 -0.000001711 0.000000583 31 6 0.000000513 -0.000003317 0.000000657 32 1 -0.000000390 0.000002926 -0.000000999 33 1 -0.000000352 0.000002131 0.000000219 34 1 -0.000000106 0.000000860 -0.000000379 35 1 -0.000000298 0.000000871 0.000001383 36 1 -0.000000063 0.000000195 0.000000200 37 1 0.000000299 -0.000001155 -0.000001123 38 1 0.000000423 -0.000002076 -0.000000772 39 1 0.000000523 -0.000003033 -0.000000330 40 1 0.000000219 -0.000002409 0.000001182 41 1 0.000000124 -0.000001422 0.000000741 42 1 -0.000000132 0.000001108 -0.000000001 43 1 -0.000000082 0.000001028 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 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 0.000000236 RMS 0.000000076 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 68 DE= -8.64D-12 DEPred=-1.27D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00183 0.00244 0.00606 0.00827 Eigenvalues --- 0.01173 0.01402 0.01574 0.01682 0.01745 Eigenvalues --- 0.01814 0.01889 0.01915 0.01993 0.02098 Eigenvalues --- 0.02120 0.02141 0.02152 0.02161 0.02191 Eigenvalues --- 0.02198 0.02212 0.02223 0.02259 0.02396 Eigenvalues --- 0.02432 0.02506 0.02523 0.02596 0.02623 Eigenvalues --- 0.03112 0.03648 0.04729 0.05183 0.05650 Eigenvalues --- 0.05712 0.05949 0.06642 0.06849 0.07323 Eigenvalues --- 0.07879 0.08341 0.09127 0.10373 0.12203 Eigenvalues --- 0.12885 0.14151 0.15463 0.15819 0.15914 Eigenvalues --- 0.15986 0.15999 0.16000 0.16009 0.16093 Eigenvalues --- 0.16411 0.16865 0.18079 0.19626 0.21027 Eigenvalues --- 0.21982 0.22296 0.22796 0.22998 0.23766 Eigenvalues --- 0.23933 0.24282 0.24345 0.24632 0.24991 Eigenvalues --- 0.25159 0.25743 0.26188 0.27483 0.28628 Eigenvalues --- 0.29290 0.29706 0.30990 0.31541 0.32255 Eigenvalues --- 0.32732 0.33342 0.34318 0.34556 0.34948 Eigenvalues --- 0.35040 0.35086 0.35241 0.35280 0.35393 Eigenvalues --- 0.35432 0.35457 0.35556 0.35753 0.35967 Eigenvalues --- 0.36074 0.36168 0.37401 0.39754 0.41920 Eigenvalues --- 0.42511 0.43474 0.45361 0.45789 0.46229 Eigenvalues --- 0.46426 0.47558 0.47959 0.48359 0.49251 Eigenvalues --- 0.50400 0.51038 0.51817 0.52485 0.53018 Eigenvalues --- 0.54878 0.55484 0.56846 0.58747 0.60201 Eigenvalues --- 0.64363 0.67532 1.29673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.29283334D-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: 0.69336 0.30664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.020790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612523 5.315347 7.281436 2 9 0 -1.115671 7.945813 3.831411 3 9 0 3.888865 9.618378 3.864481 4 8 0 3.105098 5.629120 4.901135 5 1 0 3.257135 5.388172 3.965626 6 7 0 5.277051 7.434523 0.956553 7 7 0 4.369472 6.034457 2.467794 8 7 0 4.958071 7.079225 3.088872 9 7 0 2.047223 7.544759 8.477738 10 7 0 -0.367800 9.397659 15.460533 11 6 0 4.583807 6.294012 1.190458 12 6 0 5.490537 7.902964 2.173885 13 6 0 4.934253 7.174459 4.540263 14 6 0 3.530670 6.931655 5.060427 15 6 0 2.415912 8.011401 4.920382 16 6 0 1.057806 7.521387 4.582123 17 6 0 0.114242 8.377788 4.147417 18 6 0 0.348417 9.808786 4.259138 19 6 0 1.637512 10.186839 4.203032 20 6 0 2.661786 9.350700 4.358450 21 6 0 3.062573 7.583963 6.292789 22 6 0 2.279422 6.924833 7.358521 23 6 0 0.980539 5.534052 8.859942 24 6 0 1.311197 6.769190 9.346580 25 6 0 0.950142 7.317845 10.667411 26 6 0 0.332463 6.522209 11.641493 27 6 0 -0.010143 7.052482 12.875009 28 6 0 0.268319 8.396476 13.151339 29 6 0 0.890035 9.200422 12.189993 30 6 0 1.226957 8.659693 10.958137 31 6 0 -0.084046 8.951171 14.430533 32 1 0 4.227241 5.638222 0.409521 33 1 0 6.007593 8.813844 2.438665 34 1 0 0.825967 6.470186 4.700521 35 1 0 -0.477021 10.446115 4.570828 36 1 0 3.689913 8.376060 6.689436 37 1 0 0.405222 4.750890 9.331431 38 1 0 0.122569 5.476853 11.442789 39 1 0 -0.487344 6.433521 13.626269 40 1 0 1.103937 10.240051 12.411307 41 1 0 1.708191 9.272570 10.205386 42 1 0 5.317394 8.152107 4.821912 43 1 0 5.576972 6.395803 4.960032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124945 0.000000 3 F 5.947553 5.276736 0.000000 4 O 2.827024 4.932166 4.195608 0.000000 5 H 3.701979 5.067640 4.278313 0.977931 0.000000 6 N 7.610770 7.028024 3.892600 4.851452 4.161987 7 N 5.593660 5.966534 3.876366 2.772018 1.974456 8 N 5.646375 6.180023 2.862179 2.969952 2.553731 9 N 2.567174 5.634989 5.382720 4.192954 5.145281 10 N 9.353319 11.743238 12.354608 11.737282 12.702324 11 C 6.847359 6.495162 4.322587 4.049418 3.206582 12 C 6.915333 6.811109 2.892424 4.277684 3.810853 13 C 4.690865 6.139954 2.742674 2.421592 2.516695 14 C 3.350316 4.911973 2.962612 1.379523 1.912003 15 C 3.672699 3.696247 2.422166 2.480043 2.915570 16 C 3.529959 2.338313 3.595452 2.806038 3.125336 17 C 4.630924 1.341323 3.983327 4.131402 4.341501 18 C 5.560867 2.407732 3.567461 5.047877 5.299870 19 C 5.762693 3.569358 2.346562 4.838798 5.070183 20 C 5.092040 4.064561 1.349584 3.786977 4.026212 21 C 2.868220 4.862822 3.273879 2.399984 3.205471 22 C 1.743887 5.000955 4.696148 2.898165 3.850843 23 C 1.714327 5.957919 7.077761 4.493878 5.399861 24 C 2.543478 6.139317 6.694449 4.927456 5.886303 25 C 3.989183 7.168879 7.759407 6.383226 7.345732 26 C 4.701613 8.069765 9.094843 7.342856 8.292085 27 C 6.077725 9.154611 10.147694 8.678327 9.634425 28 C 6.764319 9.432899 10.042267 9.152674 10.117324 29 C 6.301566 8.686932 8.858996 8.413570 9.368918 30 C 4.985122 7.535764 7.637066 7.028446 7.982461 31 C 8.197997 10.696559 11.307990 10.583766 11.548712 32 H 7.359634 6.751372 5.281373 4.629674 3.694525 33 H 7.416775 7.309864 2.677544 4.962933 4.651007 34 H 2.934867 2.588974 4.471176 2.437637 2.760689 35 H 6.167525 2.684422 4.499447 6.011998 6.316089 36 H 3.746195 5.607767 3.092459 3.329521 4.066192 37 H 2.445132 6.539944 8.106525 5.261953 6.109943 38 H 4.422998 8.097041 9.421675 7.191099 8.108103 39 H 6.776183 9.930813 11.161855 9.469987 10.413544 40 H 7.129302 9.154496 9.010579 9.037036 9.975296 41 H 4.921204 7.096621 6.714312 6.584919 7.511483 42 H 5.274707 6.512141 2.259939 3.356485 3.552074 43 H 4.719444 6.961881 3.799333 2.588713 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186096 6.617649 6.142446 0.000000 10 N 15.687055 14.232503 13.667408 7.617414 0.000000 11 C 1.355014 1.320946 2.088207 7.816846 15.420314 12 C 1.321707 2.198747 1.341367 7.191890 14.597577 13 C 3.609449 2.431812 1.454708 4.896506 12.341259 14 C 4.488264 2.868850 2.438500 3.775516 11.377233 15 C 4.922483 3.706736 3.268937 3.606726 10.989338 16 C 5.563662 4.201010 4.199688 4.019367 11.130703 17 C 6.142146 5.139973 5.125374 4.814773 11.369217 18 C 6.390276 5.798565 5.483515 5.080192 11.231796 19 C 5.600100 5.264688 4.682385 5.041980 11.461911 20 C 4.699388 4.181894 3.470497 4.539565 11.508121 21 C 5.779417 4.328919 3.756695 2.409663 9.955123 22 C 7.087366 5.392614 5.042708 1.300335 8.874979 23 C 9.194311 7.252229 7.177296 2.307995 7.766163 24 C 9.303936 7.563767 7.249464 1.377726 6.863548 25 C 10.631864 8.976225 8.576403 2.459623 5.388563 26 C 11.808861 10.034545 9.739294 3.741036 4.831526 27 C 13.044155 11.336998 10.975078 4.879660 3.508947 28 C 13.218380 11.684893 11.179543 5.072718 2.596034 29 C 12.188293 10.800508 10.192095 4.226244 3.509627 30 C 10.859833 9.426196 8.851238 2.840473 4.833158 31 C 14.580457 13.093822 12.552307 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572252 16.179640 33 H 2.152411 3.226342 2.129124 7.332497 14.510532 34 H 5.895709 4.210862 4.476899 4.112608 11.214857 35 H 7.432497 6.882875 6.562954 5.482118 10.940606 36 H 6.022578 4.875158 4.031633 2.566616 9.718068 37 H 10.053616 8.029467 8.069642 3.351218 7.730195 38 H 11.847460 9.944729 9.784560 4.095370 5.635197 39 H 13.955356 12.176184 11.878814 5.845190 3.487826 40 H 12.509887 11.279370 10.571328 4.860798 3.489042 41 H 10.082464 8.799893 8.125100 2.466787 5.651722 42 H 3.931610 3.305279 2.069690 4.942465 12.126545 43 H 4.146895 2.792826 2.085988 5.114048 12.434306 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061078 3.621691 1.516433 0.000000 15 C 4.643439 4.124114 2.680858 1.558251 0.000000 16 C 5.044059 5.059083 3.892166 2.586816 1.482898 17 C 5.750021 5.746724 4.983456 3.820584 2.455484 18 C 6.301505 5.867013 5.296093 4.364250 2.818222 19 C 5.736755 4.917248 4.478466 3.862045 2.419303 20 C 4.803507 3.856176 3.151695 2.664490 1.473072 21 C 5.478313 4.791883 2.596580 1.470828 1.576190 22 C 6.614615 6.176443 3.879822 2.616658 2.672786 23 C 8.507765 8.405664 6.081317 4.784639 4.870081 24 C 8.801029 8.378537 6.032533 4.829447 4.728078 25 C 10.201196 9.648707 7.309968 6.184378 5.971420 26 C 11.284952 10.869582 8.487011 7.328478 7.192481 27 C 12.578092 12.062125 9.691744 8.580189 8.371462 28 C 12.888230 12.166331 9.869898 8.845987 8.515228 29 C 11.961645 11.098218 8.886990 7.934164 7.522587 30 C 10.595869 9.793560 7.559038 6.563244 6.187761 31 C 14.288070 13.505559 11.231984 10.244193 9.878054 32 H 1.080307 3.136551 4.463510 4.877409 5.409321 33 H 3.151942 1.080351 2.873388 4.068344 4.438807 34 H 5.145186 5.494993 4.171294 2.767291 2.225221 35 H 7.367417 6.915540 6.323491 5.352823 3.797246 36 H 5.947498 4.884288 2.758835 2.182964 2.210341 37 H 9.279938 9.328798 7.024322 5.724128 5.842189 38 H 11.210740 10.982426 8.583649 7.380118 7.363773 39 H 13.430765 13.001977 10.606516 9.474503 9.311878 40 H 12.393070 11.380205 9.274832 8.418429 7.924779 41 H 9.920177 8.982593 6.848588 5.939016 5.479296 42 H 4.144650 2.665351 1.087161 2.176873 2.906560 43 H 3.899543 3.168852 1.093435 2.117680 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056133 3.629442 2.650219 22 C 3.091376 4.136456 4.653186 4.583649 3.877042 23 C 4.717542 5.571821 6.311919 6.615652 6.136516 24 C 4.830120 5.572395 6.004012 6.184084 5.776654 25 C 6.089643 6.658268 6.901654 7.105758 6.845818 26 C 7.166532 7.723468 8.080903 8.394245 8.152841 27 C 8.374506 8.828520 9.053122 9.367078 9.216984 28 C 8.649887 9.005260 9.004015 9.227800 9.162649 29 C 7.792752 8.121675 7.972573 8.082282 8.030862 30 C 6.479036 6.906772 6.853381 6.937735 6.789115 31 C 10.016950 10.300998 10.216644 10.444731 10.447300 32 H 5.567966 6.196277 6.874477 6.464314 5.641559 33 H 5.546644 6.151550 6.027463 4.908739 3.894639 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478394 4.387173 4.373174 3.697766 2.727721 37 H 5.536917 6.333487 7.163358 7.574204 7.140090 38 H 7.219662 7.850983 8.391751 8.768871 8.464170 39 H 9.239454 9.694880 9.991699 10.363387 10.213688 40 H 8.287906 8.528740 8.198455 8.225771 8.250234 41 H 5.925430 6.327740 6.123265 6.071996 5.924703 42 H 4.312702 5.251540 5.268020 4.250257 2.950200 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283521 5.974114 4.405434 3.778360 2.421994 28 C 7.450352 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953757 3.764739 2.421975 30 C 5.127587 4.132149 3.772635 2.485601 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305173 7.330619 9.053261 9.468550 10.898845 33 H 5.004001 6.455433 8.789830 8.599770 9.773848 34 H 2.962806 3.063363 4.266265 4.680888 6.028078 35 H 4.866805 5.269595 6.682016 6.286916 6.999371 36 H 1.085497 2.131483 4.486515 3.911616 4.944740 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734422 2.162253 39 H 8.228326 6.868846 5.067702 4.654370 3.406352 40 H 6.951786 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039334 2.676203 2.146871 42 H 2.751452 4.143653 6.478288 6.199573 7.344300 43 H 3.083856 4.111746 6.089262 6.130095 7.404856 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920903 13.241750 13.624792 12.751696 11.375600 33 H 11.052182 12.175091 12.160381 11.019403 9.770345 34 H 6.958688 8.237742 8.685499 7.971855 6.641723 35 H 8.126906 8.982992 8.853345 7.840425 6.847814 36 H 6.263553 7.328273 7.311902 6.226959 4.936436 37 H 2.911915 4.245797 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603069 9.718241 9.743318 8.659625 7.392061 43 H 8.494867 9.710506 9.964035 9.061214 7.747585 31 32 33 34 35 31 C 0.000000 32 H 15.038338 0.000000 33 H 13.451090 4.167932 0.000000 34 H 10.082487 5.538367 6.120292 0.000000 35 H 9.980134 7.909639 7.018593 4.186002 0.000000 36 H 8.631228 6.871813 4.861312 3.973704 5.112432 37 H 6.624393 9.746573 9.767517 4.957654 7.475111 38 H 4.586958 11.773164 11.262472 6.851252 8.501583 39 H 2.673584 14.054972 13.153427 9.021923 9.904647 40 H 2.673909 13.227802 11.204174 8.587512 8.000938 41 H 4.600791 10.747701 8.889165 6.239808 6.156346 42 H 11.051681 5.193963 2.567905 4.797552 6.237048 43 H 11.325520 4.806543 3.519894 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612542 2.250499 0.000000 39 H 8.327219 4.698250 2.460649 0.000000 40 H 6.549927 6.332829 4.958746 4.300927 0.000000 41 H 4.134351 4.786137 4.295675 4.958126 2.483391 42 H 2.487267 7.485551 8.830584 10.684813 8.928139 43 H 3.236240 6.968635 8.521802 10.577382 9.503041 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124394 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270218 0.0637335 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7338405810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000008 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1754 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000121 -0.000000135 -0.000000823 2 9 -0.000000349 0.000001095 0.000000398 3 9 -0.000000476 0.000001412 0.000000735 4 8 -0.000000087 0.000001133 -0.000000763 5 1 -0.000000077 0.000001271 -0.000001358 6 7 -0.000000562 0.000002474 -0.000000094 7 7 -0.000000041 0.000002172 -0.000000981 8 7 -0.000000093 0.000001832 -0.000000271 9 7 0.000000021 -0.000000795 -0.000000029 10 7 0.000000564 -0.000003860 0.000000904 11 6 -0.000000422 0.000002478 -0.000001034 12 6 -0.000000429 0.000002322 0.000000042 13 6 -0.000000209 0.000001247 -0.000000405 14 6 -0.000000053 0.000000775 -0.000000330 15 6 -0.000000368 0.000000805 0.000000195 16 6 -0.000000088 0.000000872 0.000000042 17 6 -0.000000082 0.000001104 0.000000459 18 6 -0.000000440 0.000000833 0.000000927 19 6 -0.000000223 0.000001262 0.000001175 20 6 -0.000000003 0.000001156 0.000000799 21 6 0.000000132 0.000000441 -0.000000036 22 6 -0.000000018 -0.000000195 -0.000000349 23 6 0.000000200 -0.000000756 -0.000000748 24 6 0.000000204 -0.000001100 -0.000000191 25 6 0.000000247 -0.000001666 -0.000000051 26 6 0.000000471 -0.000002020 -0.000000375 27 6 0.000000450 -0.000002690 -0.000000200 28 6 0.000000444 -0.000002792 0.000000492 29 6 0.000000291 -0.000002423 0.000000762 30 6 0.000000159 -0.000001918 0.000000445 31 6 0.000000311 -0.000003191 0.000000920 32 1 -0.000000298 0.000002864 -0.000001031 33 1 -0.000000378 0.000002166 0.000000238 34 1 -0.000000094 0.000000848 -0.000000389 35 1 -0.000000357 0.000000905 0.000001452 36 1 -0.000000019 0.000000212 0.000000266 37 1 0.000000344 -0.000001182 -0.000001050 38 1 0.000000430 -0.000002112 -0.000000786 39 1 0.000000511 -0.000003033 -0.000000273 40 1 0.000000269 -0.000002391 0.000001240 41 1 0.000000184 -0.000001440 0.000000741 42 1 -0.000000191 0.000001051 0.000000033 43 1 0.000000002 0.000000968 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003860 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000084 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 69 DE= 2.68D-11 DEPred=-3.02D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00192 0.00270 0.00585 0.00796 Eigenvalues --- 0.01120 0.01420 0.01580 0.01713 0.01730 Eigenvalues --- 0.01800 0.01895 0.01899 0.01975 0.02098 Eigenvalues --- 0.02113 0.02136 0.02145 0.02161 0.02190 Eigenvalues --- 0.02202 0.02222 0.02225 0.02262 0.02393 Eigenvalues --- 0.02476 0.02514 0.02561 0.02589 0.02630 Eigenvalues --- 0.03093 0.03592 0.04782 0.05157 0.05713 Eigenvalues --- 0.05774 0.05963 0.06701 0.06820 0.07347 Eigenvalues --- 0.07849 0.08324 0.09127 0.10535 0.12247 Eigenvalues --- 0.13011 0.14069 0.15507 0.15838 0.15908 Eigenvalues --- 0.15982 0.15997 0.16000 0.16007 0.16086 Eigenvalues --- 0.16420 0.16899 0.18098 0.19576 0.21031 Eigenvalues --- 0.21982 0.22275 0.22826 0.22844 0.23811 Eigenvalues --- 0.23922 0.24256 0.24350 0.24641 0.24993 Eigenvalues --- 0.25162 0.25763 0.26281 0.27620 0.28736 Eigenvalues --- 0.29423 0.29553 0.31030 0.31638 0.32527 Eigenvalues --- 0.32804 0.33326 0.34292 0.34622 0.34951 Eigenvalues --- 0.35036 0.35084 0.35253 0.35291 0.35398 Eigenvalues --- 0.35431 0.35456 0.35559 0.35748 0.35963 Eigenvalues --- 0.36095 0.36276 0.37658 0.39890 0.41958 Eigenvalues --- 0.42511 0.43738 0.45360 0.45782 0.46316 Eigenvalues --- 0.46453 0.47658 0.48058 0.48796 0.49318 Eigenvalues --- 0.50154 0.51037 0.51813 0.52508 0.52983 Eigenvalues --- 0.54917 0.55449 0.56822 0.58805 0.60252 Eigenvalues --- 0.64354 0.67374 1.29608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.58587969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.67587767D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 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2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12687 0.00000 0.00000 0.00001 0.00001 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2.45296 0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 -0.00000 -0.00000 -2.39359 D46 0.19909 -0.00000 0.00000 -0.00000 -0.00000 0.19908 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27820 0.00000 0.00000 0.00000 0.00000 0.27820 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 -0.00000 0.00000 0.00001 0.00001 2.28819 D52 -0.83869 -0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07752 0.00000 0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 -0.00000 0.00000 -0.00001 -0.00001 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03915 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00001 -0.00001 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82938 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12653 -0.00000 0.00000 -0.00001 -0.00001 -0.12654 D76 3.00204 -0.00000 0.00000 -0.00001 -0.00001 3.00203 D77 1.19190 -0.00000 0.00000 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0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00001 0.00001 3.12912 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.779454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612514 5.315354 7.281435 2 9 0 -1.115676 7.945760 3.831379 3 9 0 3.888836 9.618391 3.864473 4 8 0 3.105110 5.629127 4.901138 5 1 0 3.257162 5.388174 3.965632 6 7 0 5.277051 7.434530 0.956558 7 7 0 4.369520 6.034444 2.467810 8 7 0 4.958079 7.079240 3.088880 9 7 0 2.047211 7.544767 8.477737 10 7 0 -0.367750 9.397649 15.460557 11 6 0 4.583848 6.293996 1.190471 12 6 0 5.490516 7.902990 2.173886 13 6 0 4.934250 7.174486 4.540271 14 6 0 3.530667 6.931667 5.060429 15 6 0 2.415899 8.011401 4.920375 16 6 0 1.057800 7.521368 4.582109 17 6 0 0.114229 8.377753 4.147391 18 6 0 0.348384 9.808755 4.259104 19 6 0 1.637475 10.186825 4.203008 20 6 0 2.661759 9.350700 4.358438 21 6 0 3.062558 7.583975 6.292787 22 6 0 2.279409 6.924842 7.358519 23 6 0 0.980531 5.534057 8.859941 24 6 0 1.311187 6.769196 9.346580 25 6 0 0.950140 7.317848 10.667414 26 6 0 0.332381 6.522236 11.641464 27 6 0 -0.010212 7.052505 12.874986 28 6 0 0.268342 8.396473 13.151353 29 6 0 0.890136 9.200396 12.190037 30 6 0 1.227044 8.659670 10.958175 31 6 0 -0.084009 8.951164 14.430552 32 1 0 4.227310 5.638184 0.409540 33 1 0 6.007539 8.813891 2.438659 34 1 0 0.825975 6.470164 4.700511 35 1 0 -0.477065 10.446075 4.570784 36 1 0 3.689889 8.376079 6.689434 37 1 0 0.405226 4.750890 9.331435 38 1 0 0.122409 5.476901 11.442731 39 1 0 -0.487476 6.433563 13.626220 40 1 0 1.104110 10.240003 12.411380 41 1 0 1.708339 9.272528 10.205449 42 1 0 5.317376 8.152141 4.821913 43 1 0 5.576979 6.395843 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947553 5.276735 0.000000 4 O 2.827032 4.932161 4.195608 0.000000 5 H 3.701988 5.067641 4.278315 0.977931 0.000000 6 N 7.610768 7.028009 3.892603 4.851445 4.161976 7 N 5.593671 5.966559 3.876390 2.772021 1.974456 8 N 5.646380 6.180021 2.862187 2.969949 2.553726 9 N 2.567173 5.635006 5.382723 4.192957 5.145285 10 N 9.353321 11.743303 12.354611 11.737285 12.702329 11 C 6.847365 6.495175 4.322607 4.049416 3.206576 12 C 6.915331 6.811085 2.892415 4.277676 3.810842 13 C 4.690872 6.139951 2.742675 2.421593 2.516693 14 C 3.350320 4.911971 2.962614 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480043 2.915575 16 C 3.529952 2.338313 3.595451 2.806035 3.125340 17 C 4.630915 1.341323 3.983326 4.131398 4.341503 18 C 5.560860 2.407732 3.567460 5.047875 5.299873 19 C 5.762687 3.569359 2.346561 4.838796 5.070186 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868221 4.862824 3.273880 2.399985 3.205473 22 C 1.743887 5.000959 4.696149 2.898168 3.850847 23 C 1.714327 5.957922 7.077762 4.493884 5.399869 24 C 2.543478 6.139333 6.694451 4.927461 5.886309 25 C 3.989183 7.168908 7.759410 6.383229 7.345738 26 C 4.701613 8.069741 9.094841 7.342865 8.292095 27 C 6.077725 9.154604 10.147693 8.678334 9.634433 28 C 6.764320 9.432951 10.042270 9.152677 10.117330 29 C 6.301568 8.687034 8.859003 8.413568 9.368921 30 C 4.985123 7.535863 7.637073 7.028444 7.982463 31 C 8.197999 10.696619 11.307993 10.583768 11.548717 32 H 7.359641 6.751400 5.281400 4.629673 3.694521 33 H 7.416770 7.309823 2.677511 4.962924 4.650995 34 H 2.934859 2.588973 4.471175 2.437633 2.760692 35 H 6.167517 2.684421 4.499447 6.011996 6.316092 36 H 3.746197 5.607772 3.092462 3.329522 4.066193 37 H 2.445131 6.539951 8.106527 5.261958 6.109952 38 H 4.422997 8.096963 9.421672 7.191114 8.108117 39 H 6.776183 9.930775 11.161852 9.469998 10.413554 40 H 7.129305 9.154639 9.010589 9.037031 9.975296 41 H 4.921206 7.096770 6.714325 6.584911 7.511483 42 H 5.274714 6.512135 2.259935 3.356486 3.552071 43 H 4.719456 6.961880 3.799333 2.588718 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186095 6.617660 6.142446 0.000000 10 N 15.687052 14.232511 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420323 12 C 1.321707 2.198746 1.341367 7.191885 14.597565 13 C 3.609450 2.431812 1.454708 4.896503 12.341245 14 C 4.488261 2.868860 2.438501 3.775516 11.377231 15 C 4.922481 3.706760 3.268942 3.606730 10.989351 16 C 5.563653 4.201035 4.199688 4.019377 11.130735 17 C 6.142134 5.139999 5.125374 4.814788 11.369267 18 C 6.390268 5.798595 5.483518 5.080209 11.231848 19 C 5.600097 5.264718 4.682390 5.041990 11.461943 20 C 4.699388 4.181923 3.470504 4.539569 11.508135 21 C 5.779416 4.328931 3.756697 2.409663 9.955122 22 C 7.087364 5.392625 5.042710 1.300335 8.874979 23 C 9.194310 7.252239 7.177299 2.307994 7.766166 24 C 9.303935 7.563778 7.249466 1.377726 6.863549 25 C 10.631862 8.976235 8.576403 2.459623 5.388564 26 C 11.808863 10.034559 9.739303 3.741040 4.831527 27 C 13.044156 11.337011 10.975085 4.879663 3.508947 28 C 13.218378 11.684902 11.179539 5.072718 2.596034 29 C 12.188288 10.800512 10.192081 4.226240 3.509628 30 C 10.859828 9.426201 8.851225 2.840468 4.833159 31 C 14.580455 13.093830 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572264 16.179657 33 H 2.152411 3.226342 2.129124 7.332485 14.510510 34 H 5.895698 4.210881 4.476897 4.112618 11.214889 35 H 7.432488 6.882905 6.562957 5.482138 10.940672 36 H 6.022579 4.875168 4.031636 2.566613 9.718058 37 H 10.053614 8.029476 8.069645 3.351218 7.730201 38 H 11.847466 9.944748 9.784581 4.095378 5.635197 39 H 13.955359 12.176199 11.878826 5.845194 3.487826 40 H 12.509879 11.279372 10.571306 4.860791 3.489042 41 H 10.082456 8.799894 8.125077 2.466776 5.651722 42 H 3.931611 3.305280 2.069690 4.942462 12.126528 43 H 4.146899 2.792817 2.085987 5.114041 12.434279 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621685 1.516433 0.000000 15 C 4.643455 4.124103 2.680858 1.558252 0.000000 16 C 5.044073 5.059065 3.892164 2.586814 1.482898 17 C 5.750036 5.746702 4.983453 3.820583 2.455484 18 C 6.301524 5.866992 5.296093 4.364251 2.818223 19 C 5.736778 4.917231 4.478466 3.862046 2.419303 20 C 4.803529 3.856164 3.151696 2.664491 1.473072 21 C 5.478320 4.791877 2.596579 1.470828 1.576190 22 C 6.614622 6.176438 3.879823 2.616660 2.672786 23 C 8.507771 8.405661 6.081320 4.784642 4.870082 24 C 8.801036 8.378533 6.032533 4.829449 4.728081 25 C 10.201204 9.648700 7.309964 6.184378 5.971426 26 C 11.284960 10.869584 8.487024 7.328485 7.192475 27 C 12.578100 12.062125 9.691752 8.580193 8.371459 28 C 12.888239 12.166322 9.869888 8.845986 8.515238 29 C 11.961652 11.098200 8.886962 7.934157 7.522609 30 C 10.595876 9.793543 7.559011 6.563237 6.187783 31 C 14.288079 13.505549 11.231971 10.244191 9.878065 32 H 1.080307 3.136551 4.463511 4.877416 5.409345 33 H 3.151943 1.080351 2.873390 4.068334 4.438782 34 H 5.145195 5.494976 4.171291 2.767289 2.225221 35 H 7.367437 6.915520 6.323492 5.352825 3.797248 36 H 5.947506 4.884285 2.758834 2.182964 2.210342 37 H 9.279944 9.328795 7.024324 5.724130 5.842190 38 H 11.210750 10.982439 8.583680 7.380132 7.363757 39 H 13.430773 13.001983 10.606534 9.474511 9.311869 40 H 12.393077 11.380179 9.274790 8.418417 7.924810 41 H 9.920183 8.982566 6.848542 5.939001 5.479333 42 H 4.144652 2.665352 1.087160 2.176873 2.906557 43 H 3.899539 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056138 3.629444 2.650219 22 C 3.091378 4.136459 4.653191 4.583651 3.877043 23 C 4.717544 5.571824 6.311922 6.615652 6.136515 24 C 4.830129 5.572408 6.004026 6.184091 5.776657 25 C 6.089659 6.658292 6.901678 7.105772 6.845824 26 C 7.166519 7.723449 8.080885 8.394231 8.152833 27 C 8.374502 8.828515 9.053116 9.367071 9.216979 28 C 8.649913 9.005300 9.004056 9.227825 9.162660 29 C 7.792805 8.121757 7.972659 8.082338 8.030889 30 C 6.479089 6.906853 6.853466 6.937790 6.789143 31 C 10.016979 10.301044 10.216691 10.444760 10.447313 32 H 5.567990 6.196306 6.874510 6.464348 5.641589 33 H 5.546612 6.151510 6.027421 4.908700 3.894606 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331239 36 H 3.478396 4.387178 4.373182 3.697772 2.727724 37 H 5.536921 6.333493 7.163363 7.574206 7.140091 38 H 7.219621 7.850923 8.391693 8.768831 8.464149 39 H 9.239434 9.694851 9.991669 10.363364 10.213675 40 H 8.287980 8.528855 8.198579 8.225854 8.250273 41 H 5.925514 6.327865 6.123400 6.072088 5.924749 42 H 4.312698 5.251535 5.268017 4.250253 2.950195 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518315 4.953761 3.764739 2.421976 30 C 5.127580 4.132146 3.772640 2.485600 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305184 7.330629 9.053270 9.468562 10.898858 33 H 5.003989 6.455422 8.789822 8.599760 9.773834 34 H 2.962806 3.063365 4.266268 4.680899 6.028094 35 H 4.866810 5.269601 6.682019 6.286932 6.999401 36 H 1.085497 2.131483 4.486514 3.911614 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944664 38 H 6.293343 4.840452 2.722213 2.734423 2.162253 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951776 6.156544 5.896942 4.634909 3.406481 41 H 4.471471 3.734001 4.039339 2.676202 2.146870 42 H 2.751451 4.143654 6.478291 6.199572 7.344295 43 H 3.083854 4.111747 6.089266 6.130091 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920913 13.241762 13.624808 12.751714 11.375618 33 H 11.052182 12.175086 12.160363 11.019372 9.770315 34 H 6.958677 8.237740 8.685525 7.971906 6.641774 35 H 8.126883 8.982986 8.853398 7.840534 6.847919 36 H 6.263561 7.328277 7.311894 6.226938 4.936414 37 H 2.911908 4.245795 5.282120 5.310824 4.312799 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718249 9.743305 8.659592 7.392030 43 H 8.494886 9.710516 9.964015 9.061166 7.747539 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082517 5.538385 6.120264 0.000000 35 H 9.980194 7.909673 7.018551 4.186002 0.000000 36 H 8.631219 6.871824 4.861302 3.973705 5.112442 37 H 6.624398 9.746581 9.767510 4.957660 7.475117 38 H 4.586958 11.773171 11.262485 6.851212 8.501512 39 H 2.673584 14.054981 13.153429 9.021906 9.904609 40 H 2.673909 13.227823 11.204132 8.587581 8.001095 41 H 4.600792 10.747722 8.889122 6.239884 6.156512 42 H 11.051667 5.193964 2.567905 4.797548 6.237046 43 H 11.325496 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612562 2.250478 0.000000 39 H 8.327230 4.698243 2.460648 0.000000 40 H 6.549896 6.332841 4.958746 4.300927 0.000000 41 H 4.134311 4.786149 4.295675 4.958125 2.483391 42 H 2.487266 7.485553 8.830618 10.684832 8.928090 43 H 3.236234 6.968638 8.521851 10.577408 9.502971 41 42 43 41 H 0.000000 42 H 6.577452 0.000000 43 H 7.124318 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327497309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000034 -0.000031 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2346 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000265 -0.000000063 -0.000000985 2 9 -0.000000290 0.000001076 0.000000327 3 9 -0.000000302 0.000001420 0.000000836 4 8 -0.000000072 0.000000889 -0.000000912 5 1 -0.000000045 0.000001249 -0.000000995 6 7 -0.000000463 0.000002684 -0.000000197 7 7 -0.000000330 0.000002015 -0.000000728 8 7 -0.000000313 0.000001779 -0.000000457 9 7 0.000000207 -0.000000736 -0.000000078 10 7 0.000000500 -0.000003858 0.000000844 11 6 -0.000000273 0.000002498 -0.000000769 12 6 -0.000000209 0.000002300 0.000000061 13 6 -0.000000207 0.000001103 -0.000000276 14 6 0.000000092 0.000001152 -0.000000488 15 6 -0.000000291 0.000000752 0.000000075 16 6 -0.000000179 0.000000938 0.000000058 17 6 -0.000000110 0.000001345 0.000000534 18 6 -0.000000298 0.000000771 0.000001209 19 6 -0.000000426 0.000001124 0.000001148 20 6 -0.000000269 0.000001128 0.000000545 21 6 -0.000000239 0.000000191 0.000000132 22 6 0.000000211 -0.000000185 -0.000000345 23 6 0.000000260 -0.000000952 -0.000000740 24 6 0.000000196 -0.000001090 -0.000000392 25 6 0.000000312 -0.000001655 0.000000034 26 6 0.000000327 -0.000002096 -0.000000249 27 6 0.000000537 -0.000002581 -0.000000092 28 6 0.000000381 -0.000002853 0.000000412 29 6 0.000000206 -0.000002398 0.000000855 30 6 0.000000252 -0.000001759 0.000000557 31 6 0.000000458 -0.000003273 0.000000800 32 1 -0.000000374 0.000002924 -0.000001020 33 1 -0.000000398 0.000002164 0.000000221 34 1 -0.000000104 0.000000860 -0.000000364 35 1 -0.000000275 0.000000909 0.000001361 36 1 -0.000000095 0.000000211 0.000000153 37 1 0.000000281 -0.000001168 -0.000001120 38 1 0.000000424 -0.000002091 -0.000000767 39 1 0.000000552 -0.000003042 -0.000000319 40 1 0.000000202 -0.000002398 0.000001180 41 1 0.000000092 -0.000001405 0.000000732 42 1 -0.000000115 0.000001104 0.000000001 43 1 -0.000000079 0.000001019 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001124 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 0.000000061 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 70 DE= -2.55D-11 DEPred=-2.78D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00205 0.00260 0.00618 0.00802 Eigenvalues --- 0.01180 0.01432 0.01579 0.01714 0.01732 Eigenvalues --- 0.01805 0.01894 0.01903 0.01982 0.02100 Eigenvalues --- 0.02119 0.02141 0.02149 0.02161 0.02190 Eigenvalues --- 0.02202 0.02222 0.02224 0.02264 0.02390 Eigenvalues --- 0.02461 0.02512 0.02546 0.02594 0.02616 Eigenvalues --- 0.03089 0.03593 0.04779 0.05228 0.05707 Eigenvalues --- 0.05818 0.05960 0.06686 0.06944 0.07343 Eigenvalues --- 0.07851 0.08362 0.09125 0.10339 0.12135 Eigenvalues --- 0.12981 0.14199 0.15510 0.15843 0.15938 Eigenvalues --- 0.15984 0.15999 0.16003 0.16012 0.16091 Eigenvalues --- 0.16392 0.16894 0.18096 0.19613 0.21027 Eigenvalues --- 0.21983 0.22338 0.22835 0.22939 0.23779 Eigenvalues --- 0.23952 0.24307 0.24368 0.24642 0.24996 Eigenvalues --- 0.25164 0.25794 0.26298 0.27570 0.28784 Eigenvalues --- 0.29748 0.30097 0.31131 0.31616 0.32541 Eigenvalues --- 0.33134 0.33377 0.34337 0.34616 0.34947 Eigenvalues --- 0.35072 0.35089 0.35244 0.35285 0.35399 Eigenvalues --- 0.35436 0.35464 0.35564 0.35755 0.35973 Eigenvalues --- 0.36095 0.36342 0.37756 0.39852 0.41938 Eigenvalues --- 0.42511 0.43719 0.45508 0.45799 0.46287 Eigenvalues --- 0.46504 0.47613 0.47970 0.48632 0.49379 Eigenvalues --- 0.50389 0.51019 0.52004 0.52490 0.53151 Eigenvalues --- 0.54980 0.55579 0.56841 0.58810 0.60426 Eigenvalues --- 0.64369 0.67703 1.29770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.22876294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46060 0.53940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 A3 1.79462 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-0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.798703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612501 5.315358 7.281430 2 9 0 -1.115670 7.945784 3.831370 3 9 0 3.888853 9.618388 3.864485 4 8 0 3.105100 5.629126 4.901137 5 1 0 3.257152 5.388173 3.965631 6 7 0 5.277051 7.434525 0.956562 7 7 0 4.369510 6.034442 2.467809 8 7 0 4.958077 7.079231 3.088882 9 7 0 2.047211 7.544765 8.477738 10 7 0 -0.367753 9.397645 15.460558 11 6 0 4.583840 6.293996 1.190471 12 6 0 5.490521 7.902980 2.173891 13 6 0 4.934249 7.174474 4.540273 14 6 0 3.530665 6.931664 5.060430 15 6 0 2.415902 8.011403 4.920375 16 6 0 1.057802 7.521378 4.582106 17 6 0 0.114237 8.377770 4.147386 18 6 0 0.348399 9.808770 4.259102 19 6 0 1.637493 10.186834 4.203009 20 6 0 2.661771 9.350702 4.358442 21 6 0 3.062557 7.583972 6.292787 22 6 0 2.279405 6.924841 7.358518 23 6 0 0.980520 5.534060 8.859938 24 6 0 1.311184 6.769196 9.346579 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332425 6.522221 11.641482 27 6 0 -0.010168 7.052490 12.875004 28 6 0 0.268341 8.396470 13.151353 29 6 0 0.890090 9.200407 12.190020 30 6 0 1.226999 8.659681 10.958158 31 6 0 -0.084011 8.951161 14.430553 32 1 0 4.227296 5.638189 0.409537 33 1 0 6.007550 8.813877 2.438666 34 1 0 0.825970 6.470176 4.700507 35 1 0 -0.477046 10.446095 4.570779 36 1 0 3.689892 8.376074 6.689435 37 1 0 0.405206 4.750897 9.331428 38 1 0 0.122493 5.476876 11.442763 39 1 0 -0.487396 6.433536 13.626252 40 1 0 1.104028 10.240025 12.411350 41 1 0 1.708259 9.272551 10.205418 42 1 0 5.317383 8.152125 4.821918 43 1 0 5.576972 6.395824 4.960049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067640 4.278317 0.977931 0.000000 6 N 7.610766 7.028001 3.892605 4.851444 4.161977 7 N 5.593669 5.966551 3.876391 2.772020 1.974456 8 N 5.646378 6.180017 2.862188 2.969949 2.553726 9 N 2.567173 5.635013 5.382718 4.192955 5.145284 10 N 9.353320 11.743308 12.354607 11.737283 12.702328 11 C 6.847362 6.495165 4.322608 4.049415 3.206576 12 C 6.915329 6.811081 2.892416 4.277676 3.810843 13 C 4.690870 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915575 16 C 3.529953 2.338313 3.595453 2.806034 3.125339 17 C 4.630918 1.341323 3.983327 4.131398 4.341502 18 C 5.560861 2.407732 3.567461 5.047874 5.299872 19 C 5.762689 3.569359 2.346561 4.838796 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000963 4.696145 2.898167 3.850846 23 C 1.714327 5.957929 7.077759 4.493883 5.399868 24 C 2.543478 6.139342 6.694447 4.927459 5.886308 25 C 3.989182 7.168917 7.759405 6.383228 7.345737 26 C 4.701613 8.069780 9.094839 7.342860 8.292091 27 C 6.077725 9.154639 10.147691 8.678330 9.634430 28 C 6.764319 9.432957 10.042266 9.152675 10.117328 29 C 6.301566 8.687012 8.858996 8.413569 9.368921 30 C 4.985122 7.535838 7.637066 7.028445 7.982464 31 C 8.197998 10.696624 11.307989 10.583766 11.548716 32 H 7.359639 6.751387 5.281400 4.629673 3.694522 33 H 7.416769 7.309821 2.677513 4.962924 4.650996 34 H 2.934860 2.588973 4.471177 2.437633 2.760692 35 H 6.167520 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539955 8.106524 5.261957 6.109950 38 H 4.422997 8.097028 9.421671 7.191106 8.108111 39 H 6.776183 9.930827 11.161851 9.469992 10.413550 40 H 7.129303 9.154597 9.010581 9.037033 9.975298 41 H 4.921204 7.096716 6.714315 6.584915 7.511485 42 H 5.274713 6.512138 2.259934 3.356485 3.552071 43 H 4.719454 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232509 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609450 2.431812 1.454707 4.896502 12.341245 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922477 3.706757 3.268940 3.606732 10.989351 16 C 5.563648 4.201029 4.199686 4.019381 11.130736 17 C 6.142127 5.139992 5.125371 4.814793 11.369270 18 C 6.390260 5.798587 5.483514 5.080214 11.231852 19 C 5.600090 5.264712 4.682388 5.041994 11.461947 20 C 4.699384 4.181919 3.470502 4.539570 11.508136 21 C 5.779414 4.328929 3.756696 2.409663 9.955122 22 C 7.087362 5.392623 5.042709 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766165 24 C 9.303933 7.563776 7.249464 1.377726 6.863549 25 C 10.631860 8.976233 8.576402 2.459623 5.388564 26 C 11.808859 10.034553 9.739296 3.741038 4.831527 27 C 13.044152 11.337006 10.975079 4.879661 3.508947 28 C 13.218376 11.684900 11.179538 5.072718 2.596034 29 C 12.188288 10.800513 10.192086 4.226242 3.509628 30 C 10.859828 9.426202 8.851230 2.840471 4.833159 31 C 14.580453 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895695 4.210877 4.476896 4.112620 11.214889 35 H 7.432480 6.882897 6.562953 5.482145 10.940679 36 H 6.022577 4.875166 4.031635 2.566613 9.718059 37 H 10.053613 8.029474 8.069644 3.351218 7.730198 38 H 11.847459 9.944739 9.784567 4.095373 5.635197 39 H 13.955354 12.176193 11.878816 5.845191 3.487826 40 H 12.509881 11.279375 10.571315 4.860794 3.489042 41 H 10.082458 8.799898 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126530 43 H 4.146899 2.792816 2.085987 5.114040 12.434281 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124101 2.680859 1.558252 0.000000 16 C 5.044066 5.059063 3.892164 2.586814 1.482898 17 C 5.750028 5.746698 4.983453 3.820583 2.455483 18 C 6.301515 5.866988 5.296092 4.364250 2.818222 19 C 5.736770 4.917228 4.478467 3.862046 2.419304 20 C 4.803524 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032531 4.829448 4.728083 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284956 10.869578 8.487013 7.328480 7.192483 27 C 12.578097 12.062119 9.691743 8.580190 8.371466 28 C 12.888236 12.166321 9.869888 8.845985 8.515239 29 C 11.961651 11.098204 8.886972 7.934160 7.522604 30 C 10.595875 9.793547 7.559021 6.563240 6.187777 31 C 14.288076 13.505548 11.231972 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145190 5.494975 4.171291 2.767289 2.225221 35 H 7.367427 6.915516 6.323492 5.352825 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279942 9.328793 7.024324 5.724130 5.842190 38 H 11.210745 10.982426 8.583659 7.380123 7.363769 39 H 13.430769 13.001974 10.606519 9.474506 9.311879 40 H 12.393077 11.380187 9.274807 8.418422 7.924800 41 H 9.920183 8.982575 6.848563 5.939008 5.479319 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899539 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091380 4.136463 4.653194 4.583654 3.877043 23 C 4.717547 5.571829 6.311926 6.615656 6.136516 24 C 4.830133 5.572415 6.004032 6.184096 5.776658 25 C 6.089663 6.658299 6.901685 7.105778 6.845825 26 C 7.166538 7.723480 8.080916 8.394252 8.152842 27 C 8.374519 8.828542 9.053144 9.367091 9.216988 28 C 8.649915 9.005305 9.004062 9.227830 9.162661 29 C 7.792793 8.121739 7.972641 8.082326 8.030882 30 C 6.479074 6.906833 6.853445 6.937776 6.789134 31 C 10.016981 10.301048 10.216696 10.444765 10.447314 32 H 5.567982 6.196295 6.874499 6.464339 5.641584 33 H 5.546611 6.151508 6.027419 4.908698 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373181 3.697770 2.727721 37 H 5.536922 6.333495 7.163366 7.574208 7.140090 38 H 7.219654 7.850973 8.391742 8.768863 8.464164 39 H 9.239460 9.694891 9.991710 10.363392 10.213688 40 H 8.287957 8.528820 8.198543 8.225829 8.250260 41 H 5.925482 6.327819 6.123351 6.072054 5.924730 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468559 10.898856 33 H 5.003988 6.455421 8.789821 8.599758 9.773833 34 H 2.962806 3.063367 4.266271 4.680901 6.028097 35 H 4.866811 5.269605 6.682026 6.286940 6.999411 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089264 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624805 12.751710 11.375614 33 H 11.052174 12.175079 12.160362 11.019379 9.770322 34 H 6.958695 8.237755 8.685526 7.971893 6.641759 35 H 8.126922 8.983021 8.853407 7.840512 6.847894 36 H 6.263555 7.328272 7.311895 6.226946 4.936423 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718239 9.743306 8.659604 7.392043 43 H 8.494868 9.710501 9.964016 9.061182 7.747556 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082517 5.538379 6.120264 0.000000 35 H 9.980202 7.909661 7.018549 4.186001 0.000000 36 H 8.631220 6.871821 4.861301 3.973705 5.112442 37 H 6.624396 9.746579 9.767509 4.957660 7.475120 38 H 4.586959 11.773169 11.262470 6.851244 8.501573 39 H 2.673584 14.054980 13.153419 9.021929 9.904662 40 H 2.673909 13.227819 11.204144 8.587559 8.001050 41 H 4.600791 10.747717 8.889135 6.239855 6.156454 42 H 11.051668 5.193965 2.567905 4.797550 6.237049 43 H 11.325498 4.806537 3.519908 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612549 2.250490 0.000000 39 H 8.327221 4.698247 2.460648 0.000000 40 H 6.549909 6.332835 4.958746 4.300927 0.000000 41 H 4.134329 4.786142 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830596 10.684816 8.928110 43 H 3.236238 6.968637 8.521818 10.577384 9.502998 41 42 43 41 H 0.000000 42 H 6.577477 0.000000 43 H 7.124352 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329245288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1696 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2775 1244. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000000293 -0.000000931 2 9 -0.000000128 0.000001137 0.000000409 3 9 -0.000000102 0.000001426 0.000000669 4 8 -0.000000048 0.000000876 -0.000000873 5 1 -0.000000063 0.000001327 -0.000001016 6 7 -0.000000427 0.000002720 -0.000000324 7 7 -0.000000248 0.000002022 -0.000000784 8 7 -0.000000287 0.000001748 -0.000000396 9 7 0.000000067 -0.000000624 0.000000151 10 7 0.000000515 -0.000003833 0.000000871 11 6 -0.000000260 0.000002607 -0.000000722 12 6 -0.000000341 0.000002222 -0.000000079 13 6 -0.000000129 0.000001158 -0.000000386 14 6 -0.000000030 0.000000837 -0.000000440 15 6 -0.000000029 0.000000725 0.000000280 16 6 -0.000000266 0.000000868 0.000000022 17 6 -0.000000383 0.000001249 0.000000410 18 6 -0.000000035 0.000001152 0.000001123 19 6 -0.000000641 0.000000832 0.000001214 20 6 -0.000000513 0.000001426 0.000000644 21 6 -0.000000038 0.000000339 -0.000000129 22 6 0.000000016 -0.000000213 -0.000000244 23 6 0.000000280 -0.000000890 -0.000000776 24 6 0.000000249 -0.000001096 -0.000000430 25 6 0.000000267 -0.000001695 0.000000011 26 6 0.000000372 -0.000002108 -0.000000400 27 6 0.000000389 -0.000002910 -0.000000185 28 6 0.000000417 -0.000002809 0.000000364 29 6 0.000000408 -0.000002225 0.000000644 30 6 0.000000279 -0.000001842 0.000000488 31 6 0.000000343 -0.000003186 0.000001124 32 1 -0.000000344 0.000002907 -0.000000975 33 1 -0.000000381 0.000002152 0.000000250 34 1 -0.000000094 0.000000783 -0.000000372 35 1 -0.000000293 0.000000813 0.000001389 36 1 -0.000000041 0.000000227 0.000000239 37 1 0.000000357 -0.000001106 -0.000001131 38 1 0.000000385 -0.000002005 -0.000000760 39 1 0.000000467 -0.000003012 -0.000000280 40 1 0.000000268 -0.000002394 0.000001258 41 1 0.000000156 -0.000001449 0.000000791 42 1 -0.000000162 0.000001106 0.000000030 43 1 -0.000000085 0.000001033 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000074 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 71 DE= 2.64D-11 DEPred=-1.80D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00171 0.00320 0.00403 0.00726 Eigenvalues --- 0.01171 0.01461 0.01619 0.01726 0.01740 Eigenvalues --- 0.01774 0.01830 0.01897 0.01922 0.02096 Eigenvalues --- 0.02123 0.02143 0.02157 0.02161 0.02190 Eigenvalues --- 0.02202 0.02223 0.02228 0.02266 0.02388 Eigenvalues --- 0.02494 0.02509 0.02552 0.02588 0.02629 Eigenvalues --- 0.03048 0.03535 0.04536 0.05292 0.05639 Eigenvalues --- 0.05959 0.06152 0.06403 0.06770 0.07402 Eigenvalues --- 0.07804 0.08309 0.09123 0.10417 0.12266 Eigenvalues --- 0.12959 0.13955 0.15370 0.15853 0.15860 Eigenvalues --- 0.15981 0.15997 0.16001 0.16007 0.16098 Eigenvalues --- 0.16379 0.17028 0.18064 0.19688 0.20970 Eigenvalues --- 0.21948 0.22375 0.22571 0.22858 0.23753 Eigenvalues --- 0.23876 0.24238 0.24359 0.24633 0.24988 Eigenvalues --- 0.25183 0.25676 0.26306 0.27376 0.28516 Eigenvalues --- 0.29013 0.29970 0.31111 0.31419 0.32274 Eigenvalues --- 0.32745 0.33396 0.34361 0.34682 0.34947 Eigenvalues --- 0.35015 0.35086 0.35249 0.35288 0.35385 Eigenvalues --- 0.35431 0.35460 0.35571 0.35734 0.35953 Eigenvalues --- 0.36101 0.36107 0.37898 0.39757 0.41916 Eigenvalues --- 0.42512 0.43675 0.45549 0.45763 0.46199 Eigenvalues --- 0.46402 0.47655 0.48214 0.48440 0.49334 Eigenvalues --- 0.50535 0.51253 0.52261 0.52593 0.53939 Eigenvalues --- 0.55341 0.56329 0.56916 0.58965 0.60502 Eigenvalues --- 0.64383 0.67471 1.29485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.13484848D-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: 0.32090 0.67910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 1.79462 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0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000021 0.000004 NO Predicted change in Energy=-3.082320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612527 5.315350 7.281437 2 9 0 -1.115675 7.945773 3.831395 3 9 0 3.888844 9.618390 3.864481 4 8 0 3.105111 5.629126 4.901139 5 1 0 3.257161 5.388172 3.965633 6 7 0 5.277039 7.434530 0.956554 7 7 0 4.369508 6.034445 2.467806 8 7 0 4.958075 7.079236 3.088876 9 7 0 2.047218 7.544763 8.477738 10 7 0 -0.367773 9.397656 15.460545 11 6 0 4.583832 6.293999 1.190467 12 6 0 5.490513 7.902986 2.173883 13 6 0 4.934253 7.174479 4.540267 14 6 0 3.530671 6.931665 5.060429 15 6 0 2.415904 8.011399 4.920377 16 6 0 1.057803 7.521371 4.582115 17 6 0 0.114233 8.377761 4.147403 18 6 0 0.348393 9.808761 4.259122 19 6 0 1.637485 10.186829 4.203021 20 6 0 2.661766 9.350700 4.358444 21 6 0 3.062566 7.583972 6.292788 22 6 0 2.279419 6.924839 7.358520 23 6 0 0.980541 5.534053 8.859942 24 6 0 1.311194 6.769193 9.346580 25 6 0 0.950142 7.317847 10.667412 26 6 0 0.332393 6.522232 11.641467 27 6 0 -0.010205 7.052503 12.874986 28 6 0 0.268332 8.396475 13.151346 29 6 0 0.890115 9.200401 12.190026 30 6 0 1.227030 8.659673 10.958166 31 6 0 -0.084025 8.951170 14.430542 32 1 0 4.227286 5.638192 0.409535 33 1 0 6.007540 8.813885 2.438655 34 1 0 0.825976 6.470167 4.700515 35 1 0 -0.477052 10.446083 4.570807 36 1 0 3.689897 8.376078 6.689433 37 1 0 0.405234 4.750885 9.331434 38 1 0 0.122435 5.476893 11.442739 39 1 0 -0.487461 6.433558 13.626224 40 1 0 1.104075 10.240013 12.411363 41 1 0 1.708315 9.272535 10.205436 42 1 0 5.317385 8.152132 4.821910 43 1 0 5.576979 6.395832 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827027 4.932164 4.195608 0.000000 5 H 3.701983 5.067646 4.278318 0.977931 0.000000 6 N 7.610763 7.028006 3.892604 4.851443 4.161976 7 N 5.593664 5.966555 3.876390 2.772019 1.974454 8 N 5.646375 6.180021 2.862188 2.969948 2.553725 9 N 2.567173 5.634998 5.382718 4.192954 5.145283 10 N 9.353321 11.743272 12.354603 11.737282 12.702327 11 C 6.847359 6.495170 4.322607 4.049415 3.206575 12 C 6.915326 6.811086 2.892417 4.277675 3.810842 13 C 4.690868 6.139953 2.742675 2.421592 2.516692 14 C 3.350318 4.911972 2.962612 1.379523 1.912004 15 C 3.672697 3.696246 2.422166 2.480041 2.915574 16 C 3.529955 2.338313 3.595453 2.806036 3.125342 17 C 4.630919 1.341323 3.983327 4.131400 4.341506 18 C 5.560860 2.407731 3.567461 5.047874 5.299875 19 C 5.762688 3.569359 2.346562 4.838797 5.070189 20 C 5.092037 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862823 3.273877 2.399984 3.205473 22 C 1.743887 5.000958 4.696145 2.898165 3.850845 23 C 1.714327 5.957919 7.077759 4.493880 5.399865 24 C 2.543478 6.139324 6.694447 4.927458 5.886306 25 C 3.989183 7.168893 7.759404 6.383227 7.345736 26 C 4.701613 8.069733 9.094836 7.342862 8.292092 27 C 6.077726 9.154591 10.147688 8.678331 9.634430 28 C 6.764320 9.432926 10.042263 9.152675 10.117327 29 C 6.301567 8.687001 8.858995 8.413566 9.368919 30 C 4.985123 7.535834 7.637066 7.028442 7.982461 31 C 8.197999 10.696591 11.307986 10.583766 11.548715 32 H 7.359635 6.751392 5.281399 4.629672 3.694521 33 H 7.416767 7.309825 2.677514 4.962924 4.650996 34 H 2.934864 2.588974 4.471177 2.437634 2.760693 35 H 6.167518 2.684422 4.499447 6.011996 6.316095 36 H 3.746197 5.607768 3.092454 3.329522 4.066193 37 H 2.445131 6.539947 8.106523 5.261954 6.109946 38 H 4.422998 8.096965 9.421668 7.191110 8.108113 39 H 6.776183 9.930766 11.161847 9.469994 10.413551 40 H 7.129304 9.154598 9.010580 9.037029 9.975294 41 H 4.921205 7.096733 6.714316 6.584910 7.511481 42 H 5.274712 6.512140 2.259936 3.356486 3.552072 43 H 4.719449 6.961881 3.799333 2.588714 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617656 6.142445 0.000000 10 N 15.687049 14.232508 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420318 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431812 1.454707 4.896505 12.341251 14 C 4.488258 2.868858 2.438499 3.775516 11.377231 15 C 4.922475 3.706753 3.268938 3.606729 10.989345 16 C 5.563648 4.201028 4.199686 4.019374 11.130721 17 C 6.142130 5.139994 5.125373 4.814781 11.369243 18 C 6.390264 5.798590 5.483516 5.080198 11.231820 19 C 5.600094 5.264714 4.682390 5.041983 11.461924 20 C 4.699384 4.181918 3.470502 4.539566 11.508126 21 C 5.779413 4.328928 3.756696 2.409662 9.955121 22 C 7.087360 5.392621 5.042707 1.300335 8.874979 23 C 9.194305 7.252233 7.177296 2.307994 7.766166 24 C 9.303931 7.563773 7.249464 1.377726 6.863549 25 C 10.631859 8.976231 8.576402 2.459623 5.388564 26 C 11.808859 10.034554 9.739301 3.741039 4.831527 27 C 13.044152 11.337006 10.975084 4.879662 3.508948 28 C 13.218374 11.684898 11.179540 5.072717 2.596034 29 C 12.188285 10.800509 10.192083 4.226240 3.509628 30 C 10.859825 9.426198 8.851226 2.840468 4.833159 31 C 14.580451 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572258 16.179649 33 H 2.152411 3.226343 2.129125 7.332486 14.510515 34 H 5.895693 4.210874 4.476895 4.112615 11.214877 35 H 7.432485 6.882900 6.562955 5.482126 10.940637 36 H 6.022576 4.875166 4.031635 2.566615 9.718061 37 H 10.053608 8.029470 8.069641 3.351218 7.730201 38 H 11.847462 9.944743 9.784577 4.095377 5.635197 39 H 13.955355 12.176195 11.878824 5.845193 3.487826 40 H 12.509876 11.279369 10.571309 4.860792 3.489042 41 H 10.082454 8.799892 8.125080 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942466 12.126537 43 H 4.146898 2.792816 2.085987 5.114044 12.434291 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621683 1.516433 0.000000 15 C 4.643447 4.124100 2.680858 1.558251 0.000000 16 C 5.044065 5.059063 3.892165 2.586815 1.482898 17 C 5.750031 5.746701 4.983455 3.820584 2.455483 18 C 6.301519 5.866992 5.296093 4.364249 2.818221 19 C 5.736773 4.917231 4.478467 3.862045 2.419303 20 C 4.803523 3.856162 3.151696 2.664490 1.473072 21 C 5.478317 4.791876 2.596580 1.470828 1.576191 22 C 6.614617 6.176436 3.879822 2.616659 2.672786 23 C 8.507765 8.405657 6.081318 4.784641 4.870081 24 C 8.801031 8.378531 6.032534 4.829448 4.728080 25 C 10.201199 9.648699 7.309966 6.184378 5.971423 26 C 11.284955 10.869582 8.487024 7.328484 7.192475 27 C 12.578095 12.062123 9.691753 8.580192 8.371457 28 C 12.888234 12.166322 9.869892 8.845986 8.515234 29 C 11.961648 11.098201 8.886969 7.934157 7.522603 30 C 10.595871 9.793544 7.559017 6.563237 6.187777 31 C 14.288074 13.505550 11.231977 10.244191 9.878060 32 H 1.080307 3.136552 4.463511 4.877414 5.409336 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145188 5.494974 4.171292 2.767291 2.225221 35 H 7.367432 6.915520 6.323492 5.352823 3.797246 36 H 5.947503 4.884283 2.758836 2.182964 2.210341 37 H 9.279937 9.328791 7.024322 5.724128 5.842189 38 H 11.210745 10.982435 8.583677 7.380130 7.363758 39 H 13.430768 13.001981 10.606534 9.474510 9.311868 40 H 12.393072 11.380181 9.274800 8.418418 7.924802 41 H 9.920179 8.982568 6.848551 5.939003 5.479325 42 H 4.144652 2.665351 1.087161 2.176873 2.906561 43 H 3.899539 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360377 1.331323 0.000000 21 C 2.636170 3.731681 4.056133 3.629442 2.650218 22 C 3.091379 4.136458 4.653186 4.583649 3.877042 23 C 4.717543 5.571821 6.311917 6.615649 6.136514 24 C 4.830125 5.572401 6.004015 6.184085 5.776654 25 C 6.089652 6.658279 6.901662 7.105762 6.845819 26 C 7.166516 7.723443 8.080875 8.394225 8.152830 27 C 8.374496 8.828504 9.053102 9.367062 9.216975 28 C 8.649901 9.005281 9.004033 9.227809 9.162653 29 C 7.792790 8.121730 7.972628 8.082317 8.030879 30 C 6.479074 6.906829 6.853437 6.937771 6.789133 31 C 10.016967 10.301022 10.216665 10.444743 10.447305 32 H 5.567980 6.196298 6.874502 6.464341 5.641582 33 H 5.546612 6.151512 6.027423 4.908701 3.894607 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161884 3.331238 36 H 3.478395 4.387173 4.373173 3.697764 2.727719 37 H 5.536919 6.333489 7.163358 7.574203 7.140089 38 H 7.219624 7.850925 8.391692 8.768831 8.464149 39 H 9.239431 9.694844 9.991659 10.363358 10.213672 40 H 8.287960 8.528821 8.198540 8.225827 8.250260 41 H 5.925495 6.327834 6.123363 6.072062 5.924736 42 H 4.312702 5.251539 5.268020 4.250257 2.950200 43 H 4.672539 5.867710 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518314 4.953761 3.764739 2.421976 30 C 5.127580 4.132145 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330624 9.053264 9.468555 10.898852 33 H 5.003989 6.455421 8.789821 8.599760 9.773836 34 H 2.962808 3.063367 4.266268 4.680895 6.028088 35 H 4.866805 5.269596 6.682014 6.286920 6.999382 36 H 1.085497 2.131483 4.486516 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951776 6.156544 5.896941 4.634909 3.406481 41 H 4.471471 3.734002 4.039339 2.676202 2.146871 42 H 2.751454 4.143656 6.478292 6.199575 7.344300 43 H 3.083856 4.111746 6.089264 6.130093 7.404851 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920907 13.241755 13.624801 12.751706 11.375611 33 H 11.052182 12.175086 12.160366 11.019377 9.770319 34 H 6.958674 8.237736 8.685515 7.971892 6.641761 35 H 8.126871 8.982968 8.853369 7.840495 6.847884 36 H 6.263562 7.328279 7.311897 6.226942 4.936418 37 H 2.911911 4.245797 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603085 9.718252 9.743313 8.659603 7.392040 43 H 8.494887 9.710520 9.964024 9.061180 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082505 5.538376 6.120264 0.000000 35 H 9.980161 7.909665 7.018553 4.186002 0.000000 36 H 8.631222 6.871821 4.861302 3.973705 5.112432 37 H 6.624399 9.746573 9.767508 4.957658 7.475111 38 H 4.586959 11.773165 11.262483 6.851215 8.501511 39 H 2.673585 14.054975 13.153429 9.021903 9.904597 40 H 2.673909 13.227815 11.204138 8.587564 8.001046 41 H 4.600791 10.747714 8.889128 6.239868 6.156467 42 H 11.051675 5.193965 2.567905 4.797552 6.237048 43 H 11.325507 4.806537 3.519908 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612562 2.250482 0.000000 39 H 8.327231 4.698245 2.460647 0.000000 40 H 6.549902 6.332840 4.958746 4.300927 0.000000 41 H 4.134318 4.786148 4.295676 4.958125 2.483391 42 H 2.487270 7.485554 8.830617 10.684834 8.928103 43 H 3.236240 6.968635 8.521847 10.577409 9.502989 41 42 43 41 H 0.000000 42 H 6.577465 0.000000 43 H 7.124335 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334917593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000035 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1854 688. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000100 -0.000000278 -0.000000971 2 9 -0.000000202 0.000001172 0.000000379 3 9 -0.000000489 0.000001383 0.000000728 4 8 0.000000059 0.000000898 -0.000001026 5 1 -0.000000114 0.000001424 -0.000000862 6 7 -0.000000302 0.000002851 -0.000000349 7 7 -0.000000220 0.000001977 -0.000000856 8 7 -0.000000175 0.000001824 -0.000000439 9 7 0.000000033 -0.000000618 0.000000042 10 7 0.000000456 -0.000003713 0.000001107 11 6 -0.000000342 0.000002663 -0.000000617 12 6 -0.000000430 0.000002160 -0.000000299 13 6 -0.000000027 0.000001207 -0.000000405 14 6 -0.000000212 0.000000515 -0.000000294 15 6 -0.000000107 0.000001186 0.000000286 16 6 -0.000000075 0.000000958 0.000000049 17 6 -0.000000352 0.000000726 0.000000507 18 6 -0.000000455 0.000001278 0.000000963 19 6 -0.000000069 0.000001151 0.000001082 20 6 -0.000000236 0.000000983 0.000000870 21 6 -0.000000001 0.000000405 -0.000000294 22 6 0.000000046 -0.000000218 -0.000000263 23 6 0.000000243 -0.000000868 -0.000000837 24 6 0.000000261 -0.000001066 -0.000000166 25 6 0.000000276 -0.000001696 -0.000000114 26 6 0.000000433 -0.000002189 -0.000000377 27 6 0.000000372 -0.000002757 0.000000002 28 6 0.000000376 -0.000002709 0.000000522 29 6 0.000000321 -0.000002238 0.000000683 30 6 0.000000185 -0.000001762 0.000000534 31 6 0.000000491 -0.000003508 0.000000566 32 1 -0.000000324 0.000002868 -0.000000920 33 1 -0.000000376 0.000002079 0.000000302 34 1 -0.000000092 0.000000937 -0.000000404 35 1 -0.000000383 0.000000803 0.000001439 36 1 -0.000000072 0.000000117 0.000000281 37 1 0.000000352 -0.000001105 -0.000001076 38 1 0.000000472 -0.000002016 -0.000000743 39 1 0.000000554 -0.000003010 -0.000000308 40 1 0.000000220 -0.000002438 0.000001215 41 1 0.000000124 -0.000001460 0.000000773 42 1 -0.000000243 0.000001019 0.000000029 43 1 -0.000000075 0.000001064 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000055 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 72 DE= -3.46D-11 DEPred=-3.08D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00128 0.00197 0.00609 0.00649 Eigenvalues --- 0.01220 0.01486 0.01536 0.01706 0.01743 Eigenvalues --- 0.01801 0.01874 0.01896 0.01922 0.02096 Eigenvalues --- 0.02123 0.02139 0.02146 0.02161 0.02189 Eigenvalues --- 0.02199 0.02213 0.02225 0.02265 0.02387 Eigenvalues --- 0.02453 0.02524 0.02556 0.02588 0.02616 Eigenvalues --- 0.03043 0.03610 0.04518 0.05166 0.05570 Eigenvalues --- 0.05707 0.05966 0.06635 0.06938 0.07313 Eigenvalues --- 0.07849 0.08332 0.09144 0.10326 0.12031 Eigenvalues --- 0.12949 0.14108 0.15480 0.15837 0.15926 Eigenvalues --- 0.15976 0.15999 0.16006 0.16012 0.16097 Eigenvalues --- 0.16381 0.16902 0.18106 0.19581 0.20999 Eigenvalues --- 0.21999 0.22263 0.22822 0.22926 0.23813 Eigenvalues --- 0.23931 0.24342 0.24391 0.24634 0.24996 Eigenvalues --- 0.25191 0.25789 0.26290 0.27639 0.28851 Eigenvalues --- 0.29733 0.30083 0.30986 0.31819 0.32384 Eigenvalues --- 0.32819 0.33395 0.34337 0.34680 0.34914 Eigenvalues --- 0.35056 0.35096 0.35257 0.35291 0.35401 Eigenvalues --- 0.35436 0.35469 0.35572 0.35760 0.35974 Eigenvalues --- 0.36088 0.36334 0.38005 0.39861 0.41906 Eigenvalues --- 0.42510 0.43496 0.44959 0.45774 0.46311 Eigenvalues --- 0.46582 0.47762 0.48167 0.48750 0.49335 Eigenvalues --- 0.50581 0.51011 0.52027 0.52458 0.53081 Eigenvalues --- 0.55045 0.55553 0.56811 0.58910 0.60474 Eigenvalues --- 0.64389 0.67636 1.29724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.80817600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75776 0.24224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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-0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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=-7.551179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612514 5.315354 7.281435 2 9 0 -1.115675 7.945768 3.831377 3 9 0 3.888841 9.618388 3.864473 4 8 0 3.105105 5.629126 4.901137 5 1 0 3.257153 5.388175 3.965630 6 7 0 5.277058 7.434528 0.956561 7 7 0 4.369507 6.034450 2.467807 8 7 0 4.958078 7.079236 3.088881 9 7 0 2.047211 7.544766 8.477737 10 7 0 -0.367752 9.397647 15.460558 11 6 0 4.583842 6.294001 1.190469 12 6 0 5.490526 7.902983 2.173890 13 6 0 4.934249 7.174481 4.540272 14 6 0 3.530666 6.931665 5.060430 15 6 0 2.415899 8.011402 4.920377 16 6 0 1.057800 7.521372 4.582110 17 6 0 0.114231 8.377758 4.147390 18 6 0 0.348388 9.808761 4.259101 19 6 0 1.637481 10.186826 4.203007 20 6 0 2.661763 9.350700 4.358438 21 6 0 3.062558 7.583974 6.292787 22 6 0 2.279408 6.924842 7.358519 23 6 0 0.980530 5.534057 8.859942 24 6 0 1.311187 6.769196 9.346581 25 6 0 0.950139 7.317848 10.667415 26 6 0 0.332398 6.522231 11.641471 27 6 0 -0.010195 7.052499 12.874993 28 6 0 0.268341 8.396472 13.151353 29 6 0 0.890117 9.200401 12.190030 30 6 0 1.227026 8.659675 10.958169 31 6 0 -0.084011 8.951164 14.430552 32 1 0 4.227297 5.638196 0.409535 33 1 0 6.007559 8.813878 2.438666 34 1 0 0.825972 6.470169 4.700514 35 1 0 -0.477059 10.446083 4.570779 36 1 0 3.689891 8.376076 6.689434 37 1 0 0.405223 4.750890 9.331435 38 1 0 0.122443 5.476891 11.442744 39 1 0 -0.487445 6.433553 13.626233 40 1 0 1.104076 10.240013 12.411368 41 1 0 1.708307 9.272538 10.205437 42 1 0 5.317377 8.152134 4.821916 43 1 0 5.576976 6.395835 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947554 5.276735 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701987 5.067635 4.278313 0.977931 0.000000 6 N 7.610770 7.028013 3.892602 4.851447 4.161979 7 N 5.593669 5.966547 3.876381 2.772020 1.974456 8 N 5.646379 6.180020 2.862185 2.969950 2.553727 9 N 2.567173 5.635007 5.382724 4.192957 5.145285 10 N 9.353321 11.743304 12.354614 11.737284 12.702329 11 C 6.847365 6.495168 4.322600 4.049417 3.206578 12 C 6.915332 6.811093 2.892418 4.277678 3.810845 13 C 4.690869 6.139951 2.742675 2.421593 2.516694 14 C 3.350318 4.911970 2.962614 1.379523 1.912003 15 C 3.672697 3.696247 2.422167 2.480043 2.915573 16 C 3.529954 2.338313 3.595452 2.806035 3.125336 17 C 4.630920 1.341323 3.983325 4.131397 4.341498 18 C 5.560866 2.407732 3.567460 5.047875 5.299869 19 C 5.762690 3.569358 2.346561 4.838795 5.070181 20 C 5.092039 4.064562 1.349584 3.786976 4.026213 21 C 2.868221 4.862824 3.273881 2.399985 3.205473 22 C 1.743887 5.000961 4.696150 2.898168 3.850847 23 C 1.714327 5.957926 7.077764 4.493884 5.399868 24 C 2.543478 6.139336 6.694453 4.927460 5.886308 25 C 3.989183 7.168911 7.759411 6.383229 7.345738 26 C 4.701613 8.069755 9.094843 7.342863 8.292093 27 C 6.077725 9.154616 10.147696 8.678333 9.634432 28 C 6.764320 9.432952 10.042272 9.152677 10.117329 29 C 6.301567 8.687024 8.859005 8.413569 9.368921 30 C 4.985123 7.535852 7.637074 7.028445 7.982463 31 C 8.197999 10.696620 11.307996 10.583768 11.548717 32 H 7.359642 6.751387 5.281390 4.629674 3.694523 33 H 7.416772 7.309837 2.677524 4.962927 4.650999 34 H 2.934860 2.588973 4.471176 2.437633 2.760690 35 H 6.167525 2.684422 4.499447 6.011997 6.316088 36 H 3.746196 5.607773 3.092463 3.329522 4.066193 37 H 2.445131 6.539954 8.106528 5.261957 6.109950 38 H 4.422996 8.096987 9.421674 7.191111 8.108114 39 H 6.776183 9.930794 11.161855 9.469996 10.413552 40 H 7.129304 9.154622 9.010590 9.037032 9.975297 41 H 4.921206 7.096748 6.714325 6.584914 7.511483 42 H 5.274711 6.512136 2.259937 3.356485 3.552072 43 H 4.719452 6.961879 3.799334 2.588717 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186096 6.617657 6.142446 0.000000 10 N 15.687053 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420322 12 C 1.321707 2.198746 1.341367 7.191886 14.597567 13 C 3.609450 2.431813 1.454708 4.896503 12.341245 14 C 4.488262 2.868857 2.438501 3.775516 11.377231 15 C 4.922484 3.706754 3.268942 3.606729 10.989350 16 C 5.563658 4.201026 4.199689 4.019377 11.130733 17 C 6.142137 5.139987 5.125374 4.814789 11.369268 18 C 6.390269 5.798582 5.483517 5.080213 11.231852 19 C 5.600096 5.264705 4.682388 5.041992 11.461947 20 C 4.699388 4.181912 3.470502 4.539571 11.508138 21 C 5.779416 4.328927 3.756697 2.409663 9.955122 22 C 7.087366 5.392622 5.042709 1.300335 8.874979 23 C 9.194312 7.252237 7.177298 2.307994 7.766165 24 C 9.303936 7.563775 7.249465 1.377726 6.863549 25 C 10.631863 8.976233 8.576403 2.459623 5.388564 26 C 11.808864 10.034555 9.739301 3.741039 4.831527 27 C 13.044156 11.337007 10.975083 4.879662 3.508947 28 C 13.218379 11.684899 11.179539 5.072718 2.596034 29 C 12.188289 10.800510 10.192084 4.226241 3.509628 30 C 10.859830 9.426199 8.851227 2.840469 4.833159 31 C 14.580456 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179654 33 H 2.152411 3.226342 2.129124 7.332489 14.510515 34 H 5.895705 4.210876 4.476899 4.112615 11.214885 35 H 7.432489 6.882892 6.562956 5.482144 10.940679 36 H 6.022578 4.875164 4.031635 2.566613 9.718060 37 H 10.053616 8.029474 8.069645 3.351218 7.730200 38 H 11.847466 9.944743 9.784575 4.095376 5.635197 39 H 13.955359 12.176196 11.878822 5.845193 3.487826 40 H 12.509881 11.279370 10.571310 4.860793 3.489042 41 H 10.082459 8.799893 8.125082 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126529 43 H 4.146898 2.792822 2.085988 5.114040 12.434280 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061082 3.621687 1.516433 0.000000 15 C 4.643452 4.124109 2.680859 1.558253 0.000000 16 C 5.044070 5.059072 3.892164 2.586814 1.482898 17 C 5.750030 5.746709 4.983453 3.820583 2.455484 18 C 6.301516 5.866999 5.296093 4.364252 2.818223 19 C 5.736768 4.917236 4.478466 3.862046 2.419303 20 C 4.803522 3.856168 3.151696 2.664492 1.473073 21 C 5.478319 4.791879 2.596579 1.470828 1.576189 22 C 6.614621 6.176440 3.879822 2.616659 2.672785 23 C 8.507772 8.405662 6.081318 4.784641 4.870082 24 C 8.801036 8.378534 6.032532 4.829448 4.728081 25 C 10.201203 9.648702 7.309963 6.184378 5.971425 26 C 11.284959 10.869584 8.487019 7.328483 7.192477 27 C 12.578099 12.062125 9.691748 8.580192 8.371460 28 C 12.888238 12.166324 9.869888 8.845986 8.515237 29 C 11.961651 11.098203 8.886966 7.934158 7.522606 30 C 10.595875 9.793547 7.559015 6.563238 6.187779 31 C 14.288078 13.505551 11.231972 10.244192 9.878064 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873389 4.068338 4.438792 34 H 5.145195 5.494984 4.171292 2.767289 2.225221 35 H 7.367427 6.915526 6.323493 5.352826 3.797248 36 H 5.947504 4.884285 2.758833 2.182964 2.210341 37 H 9.279944 9.328796 7.024323 5.724129 5.842190 38 H 11.210749 10.982436 8.583672 7.380128 7.363760 39 H 13.430772 13.001981 10.606528 9.474509 9.311872 40 H 12.393076 11.380184 9.274797 8.418420 7.924805 41 H 9.920183 8.982572 6.848551 5.939005 5.479326 42 H 4.144652 2.665351 1.087160 2.176872 2.906557 43 H 3.899542 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636169 3.731682 4.056140 3.629445 2.650220 22 C 3.091378 4.136461 4.653194 4.583653 3.877044 23 C 4.717545 5.571827 6.311928 6.615655 6.136517 24 C 4.830129 5.572411 6.004031 6.184094 5.776659 25 C 6.089658 6.658294 6.901683 7.105776 6.845826 26 C 7.166524 7.723461 8.080899 8.394240 8.152837 27 C 8.374506 8.828525 9.053129 9.367080 9.216984 28 C 8.649911 9.005301 9.004061 9.227828 9.162662 29 C 7.792798 8.121749 7.972654 8.082335 8.030888 30 C 6.479081 6.906844 6.853460 6.937786 6.789141 31 C 10.016978 10.301045 10.216695 10.444764 10.447315 32 H 5.567984 6.196295 6.874496 6.464334 5.641579 33 H 5.546624 6.151525 6.027437 4.908714 3.894619 34 H 1.082955 2.109838 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478396 4.387179 4.373185 3.697774 2.727725 37 H 5.536922 6.333496 7.163368 7.574208 7.140092 38 H 7.219632 7.850942 8.391714 8.768844 8.464156 39 H 9.239442 9.694866 9.991687 10.363376 10.213681 40 H 8.287968 8.528840 8.198567 8.225846 8.250269 41 H 5.925499 6.327847 6.123383 6.072076 5.924744 42 H 4.312698 5.251535 5.268019 4.250254 2.950196 43 H 4.672539 5.867710 6.283113 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489208 5.518315 4.953760 3.764739 2.421976 30 C 5.127582 4.132146 3.772639 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330627 9.053270 9.468560 10.898857 33 H 5.003993 6.455426 8.789825 8.599763 9.773838 34 H 2.962805 3.063364 4.266267 4.680896 6.028091 35 H 4.866813 5.269606 6.682027 6.286939 6.999409 36 H 1.085497 2.131483 4.486514 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212365 2.944664 38 H 6.293340 4.840450 2.722214 2.734422 2.162253 39 H 8.228330 6.868849 5.067699 4.654370 3.406352 40 H 6.951779 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734003 4.039338 2.676202 2.146871 42 H 2.751451 4.143653 6.478289 6.199570 7.344294 43 H 3.083854 4.111745 6.089263 6.130090 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920912 13.241760 13.624806 12.751711 11.375615 33 H 11.052182 12.175087 12.160367 11.019380 9.770323 34 H 6.958680 8.237742 8.685521 7.971897 6.641764 35 H 8.126902 8.983003 8.853405 7.840529 6.847913 36 H 6.263559 7.328276 7.311896 6.226942 4.936418 37 H 2.911910 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603078 9.718245 9.743305 8.659597 7.392034 43 H 8.494878 9.710510 9.964015 9.061173 7.747545 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082513 5.538383 6.120276 0.000000 35 H 9.980201 7.909658 7.018566 4.186002 0.000000 36 H 8.631221 6.871821 4.861305 3.973704 5.112446 37 H 6.624398 9.746581 9.767512 4.957658 7.475124 38 H 4.586959 11.773170 11.262482 6.851221 8.501540 39 H 2.673584 14.054981 13.153429 9.021911 9.904633 40 H 2.673909 13.227819 11.204142 8.587569 8.001081 41 H 4.600792 10.747718 8.889132 6.239869 6.156493 42 H 11.051667 5.193964 2.567905 4.797548 6.237047 43 H 11.325497 4.806541 3.519902 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612557 2.250482 0.000000 39 H 8.327227 4.698245 2.460648 0.000000 40 H 6.549902 6.332839 4.958746 4.300927 0.000000 41 H 4.134319 4.786147 4.295675 4.958125 2.483391 42 H 2.487265 7.485552 8.830608 10.684825 8.928098 43 H 3.236234 6.968635 8.521837 10.577398 9.502982 41 42 43 41 H 0.000000 42 H 6.577461 0.000000 43 H 7.124332 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327498987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2244 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000018 -0.000000171 -0.000000990 2 9 -0.000000148 0.000001127 0.000000397 3 9 -0.000000144 0.000001362 0.000000809 4 8 -0.000000089 0.000000760 -0.000000981 5 1 -0.000000048 0.000001280 -0.000000940 6 7 -0.000000381 0.000002876 -0.000000355 7 7 0.000000005 0.000001771 -0.000000730 8 7 -0.000000471 0.000001919 -0.000000462 9 7 0.000000152 -0.000000655 -0.000000072 10 7 0.000000434 -0.000003786 0.000000878 11 6 -0.000000533 0.000002577 -0.000000497 12 6 -0.000000179 0.000002143 -0.000000041 13 6 -0.000000204 0.000001104 -0.000000417 14 6 -0.000000003 0.000001443 -0.000000461 15 6 -0.000000116 0.000000471 -0.000000105 16 6 -0.000000194 0.000000993 0.000000056 17 6 -0.000000401 0.000001292 0.000000416 18 6 -0.000000156 0.000000761 0.000001289 19 6 -0.000000432 0.000001278 0.000001055 20 6 -0.000000485 0.000001179 0.000000688 21 6 -0.000000142 0.000000145 0.000000212 22 6 0.000000281 -0.000000141 -0.000000221 23 6 0.000000420 -0.000001013 -0.000000806 24 6 0.000000120 -0.000001093 -0.000000375 25 6 0.000000287 -0.000001659 -0.000000003 26 6 0.000000375 -0.000002145 -0.000000306 27 6 0.000000464 -0.000002504 -0.000000012 28 6 0.000000348 -0.000002809 0.000000442 29 6 0.000000218 -0.000002374 0.000000910 30 6 0.000000245 -0.000001768 0.000000549 31 6 0.000000555 -0.000003419 0.000000701 32 1 -0.000000343 0.000002936 -0.000001009 33 1 -0.000000426 0.000002182 0.000000240 34 1 -0.000000072 0.000000814 -0.000000374 35 1 -0.000000283 0.000000859 0.000001412 36 1 -0.000000073 0.000000234 0.000000166 37 1 0.000000318 -0.000001134 -0.000001100 38 1 0.000000415 -0.000002071 -0.000000764 39 1 0.000000528 -0.000003029 -0.000000348 40 1 0.000000225 -0.000002425 0.000001182 41 1 0.000000140 -0.000001417 0.000000734 42 1 -0.000000127 0.000001099 0.000000018 43 1 -0.000000099 0.000001007 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003786 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000077 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 73 DE= -2.00D-11 DEPred=-7.55D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00173 0.00255 0.00639 0.00850 Eigenvalues --- 0.01005 0.01479 0.01589 0.01718 0.01739 Eigenvalues --- 0.01810 0.01895 0.01916 0.01991 0.02096 Eigenvalues --- 0.02111 0.02127 0.02144 0.02162 0.02190 Eigenvalues --- 0.02197 0.02210 0.02225 0.02264 0.02399 Eigenvalues --- 0.02483 0.02513 0.02556 0.02594 0.02619 Eigenvalues --- 0.03106 0.03628 0.04567 0.05212 0.05375 Eigenvalues --- 0.05707 0.05971 0.06635 0.06797 0.07402 Eigenvalues --- 0.07852 0.08299 0.09056 0.10367 0.12209 Eigenvalues --- 0.12929 0.13770 0.15443 0.15817 0.15893 Eigenvalues --- 0.15981 0.15996 0.15999 0.16009 0.16096 Eigenvalues --- 0.16396 0.16913 0.18027 0.19524 0.21035 Eigenvalues --- 0.21943 0.22305 0.22632 0.22861 0.23676 Eigenvalues --- 0.23972 0.24321 0.24377 0.24650 0.24996 Eigenvalues --- 0.25184 0.25782 0.26230 0.27620 0.28658 Eigenvalues --- 0.29610 0.29701 0.30362 0.31629 0.32538 Eigenvalues --- 0.32779 0.33349 0.34306 0.34665 0.34937 Eigenvalues --- 0.34982 0.35094 0.35247 0.35289 0.35386 Eigenvalues --- 0.35428 0.35454 0.35571 0.35753 0.35958 Eigenvalues --- 0.36094 0.36218 0.37718 0.39413 0.41874 Eigenvalues --- 0.42511 0.43645 0.45738 0.45806 0.46308 Eigenvalues --- 0.46391 0.47616 0.47851 0.48388 0.49368 Eigenvalues --- 0.50043 0.51045 0.51589 0.51982 0.52791 Eigenvalues --- 0.54693 0.55308 0.56891 0.58842 0.60314 Eigenvalues --- 0.64380 0.67466 1.29648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.00858001D-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: 0.56247 0.43753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 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-0.00097 D109 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.619904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612523 5.315351 7.281435 2 9 0 -1.115675 7.945778 3.831398 3 9 0 3.888845 9.618389 3.864478 4 8 0 3.105110 5.629125 4.901137 5 1 0 3.257161 5.388171 3.965632 6 7 0 5.277038 7.434528 0.956553 7 7 0 4.369512 6.034441 2.467806 8 7 0 4.958076 7.079234 3.088875 9 7 0 2.047220 7.544762 8.477738 10 7 0 -0.367777 9.397656 15.460543 11 6 0 4.583834 6.293995 1.190467 12 6 0 5.490511 7.902985 2.173882 13 6 0 4.934253 7.174479 4.540266 14 6 0 3.530671 6.931665 5.060428 15 6 0 2.415905 8.011400 4.920378 16 6 0 1.057803 7.521373 4.582116 17 6 0 0.114233 8.377765 4.147407 18 6 0 0.348394 9.808765 4.259127 19 6 0 1.637486 10.186830 4.203023 20 6 0 2.661768 9.350701 4.358444 21 6 0 3.062566 7.583971 6.292788 22 6 0 2.279420 6.924838 7.358520 23 6 0 0.980539 5.534054 8.859941 24 6 0 1.311195 6.769192 9.346580 25 6 0 0.950143 7.317846 10.667412 26 6 0 0.332399 6.522230 11.641469 27 6 0 -0.010200 7.052501 12.874987 28 6 0 0.268331 8.396475 13.151345 29 6 0 0.890109 9.200402 12.190023 30 6 0 1.227025 8.659674 10.958164 31 6 0 -0.084028 8.951169 14.430541 32 1 0 4.227291 5.638186 0.409535 33 1 0 6.007535 8.813886 2.438653 34 1 0 0.825975 6.470170 4.700514 35 1 0 -0.477049 10.446088 4.570816 36 1 0 3.689899 8.376076 6.689433 37 1 0 0.405229 4.750888 9.331432 38 1 0 0.122446 5.476890 11.442743 39 1 0 -0.487452 6.433555 13.626227 40 1 0 1.104065 10.240016 12.411359 41 1 0 1.708306 9.272537 10.205433 42 1 0 5.317384 8.152132 4.821909 43 1 0 5.576980 6.395832 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827028 4.932165 4.195608 0.000000 5 H 3.701984 5.067649 4.278317 0.977931 0.000000 6 N 7.610763 7.028008 3.892602 4.851442 4.161975 7 N 5.593666 5.966563 3.876392 2.772020 1.974455 8 N 5.646376 6.180023 2.862188 2.969948 2.553724 9 N 2.567173 5.634998 5.382720 4.192955 5.145284 10 N 9.353321 11.743267 12.354606 11.737283 12.702327 11 C 6.847359 6.495176 4.322608 4.049414 3.206574 12 C 6.915326 6.811086 2.892414 4.277674 3.810841 13 C 4.690869 6.139954 2.742675 2.421592 2.516692 14 C 3.350318 4.911973 2.962612 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915576 16 C 3.529953 2.338313 3.595452 2.806037 3.125344 17 C 4.630916 1.341323 3.983327 4.131401 4.341510 18 C 5.560857 2.407732 3.567461 5.047876 5.299878 19 C 5.762686 3.569358 2.346562 4.838797 5.070189 20 C 5.092036 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862823 3.273879 2.399984 3.205473 22 C 1.743887 5.000958 4.696147 2.898166 3.850846 23 C 1.714327 5.957917 7.077760 4.493881 5.399866 24 C 2.543478 6.139323 6.694449 4.927458 5.886307 25 C 3.989183 7.168891 7.759406 6.383227 7.345736 26 C 4.701613 8.069734 9.094839 7.342862 8.292092 27 C 6.077726 9.154590 10.147690 8.678331 9.634431 28 C 6.764320 9.432922 10.042266 9.152675 10.117328 29 C 6.301567 8.686994 8.858998 8.413567 9.368919 30 C 4.985123 7.535827 7.637068 7.028443 7.982462 31 C 8.197999 10.696586 11.307988 10.583767 11.548715 32 H 7.359635 6.751401 5.281400 4.629672 3.694521 33 H 7.416766 7.309821 2.677508 4.962923 4.650994 34 H 2.934863 2.588974 4.471176 2.437635 2.760695 35 H 6.167513 2.684424 4.499447 6.011996 6.316097 36 H 3.746197 5.607768 3.092458 3.329522 4.066193 37 H 2.445131 6.539942 8.106524 5.261955 6.109947 38 H 4.422998 8.096970 9.421671 7.191110 8.108113 39 H 6.776183 9.930768 11.161850 9.469994 10.413551 40 H 7.129304 9.154589 9.010582 9.037030 9.975295 41 H 4.921205 7.096723 6.714319 6.584912 7.511482 42 H 5.274713 6.512139 2.259936 3.356486 3.552071 43 H 4.719452 6.961882 3.799333 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142446 0.000000 10 N 15.687049 14.232510 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431812 1.454707 4.896504 12.341251 14 C 4.488258 2.868859 2.438500 3.775516 11.377232 15 C 4.922476 3.706758 3.268940 3.606729 10.989344 16 C 5.563649 4.201034 4.199688 4.019374 11.130718 17 C 6.142133 5.140003 5.125376 4.814780 11.369237 18 C 6.390268 5.798598 5.483520 5.080197 11.231813 19 C 5.600095 5.264720 4.682391 5.041983 11.461921 20 C 4.699384 4.181923 3.470503 4.539566 11.508125 21 C 5.779413 4.328930 3.756697 2.409662 9.955122 22 C 7.087360 5.392622 5.042708 1.300335 8.874979 23 C 9.194305 7.252235 7.177296 2.307994 7.766166 24 C 9.303931 7.563775 7.249464 1.377726 6.863549 25 C 10.631859 8.976233 8.576403 2.459623 5.388564 26 C 11.808859 10.034555 9.739301 3.741039 4.831527 27 C 13.044152 11.337008 10.975084 4.879662 3.508948 28 C 13.218375 11.684900 11.179540 5.072718 2.596034 29 C 12.188285 10.800512 10.192085 4.226241 3.509628 30 C 10.859825 9.426200 8.851228 2.840469 4.833159 31 C 14.580452 13.093829 12.552304 6.477350 1.157915 32 H 2.151289 2.100887 3.128822 8.572260 16.179651 33 H 2.152411 3.226342 2.129124 7.332484 14.510514 34 H 5.895693 4.210879 4.476896 4.112617 11.214876 35 H 7.432489 6.882908 6.562958 5.482122 10.940626 36 H 6.022577 4.875168 4.031635 2.566614 9.718062 37 H 10.053608 8.029471 8.069642 3.351218 7.730200 38 H 11.847461 9.944743 9.784576 4.095376 5.635197 39 H 13.955354 12.176196 11.878824 5.845193 3.487827 40 H 12.509877 11.279372 10.571312 4.860792 3.489042 41 H 10.082455 8.799895 8.125083 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126538 43 H 4.146899 2.792815 2.085987 5.114043 12.434292 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621683 1.516433 0.000000 15 C 4.643451 4.124099 2.680858 1.558251 0.000000 16 C 5.044069 5.059063 3.892165 2.586816 1.482898 17 C 5.750037 5.746702 4.983456 3.820584 2.455484 18 C 6.301527 5.866993 5.296093 4.364250 2.818221 19 C 5.736778 4.917231 4.478466 3.862045 2.419303 20 C 4.803527 3.856161 3.151696 2.664490 1.473073 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614618 6.176435 3.879822 2.616659 2.672786 23 C 8.507766 8.405657 6.081319 4.784641 4.870080 24 C 8.801032 8.378530 6.032534 4.829448 4.728079 25 C 10.201200 9.648699 7.309967 6.184378 5.971422 26 C 11.284956 10.869581 8.487023 7.328484 7.192474 27 C 12.578096 12.062123 9.691753 8.580193 8.371457 28 C 12.888235 12.166322 9.869893 8.845986 8.515232 29 C 11.961649 11.098202 8.886971 7.934158 7.522601 30 C 10.595873 9.793544 7.559019 6.563238 6.187775 31 C 14.288075 13.505550 11.231977 10.244192 9.878059 32 H 1.080307 3.136552 4.463511 4.877414 5.409340 33 H 3.151943 1.080351 2.873390 4.068331 4.438778 34 H 5.145190 5.494973 4.171292 2.767291 2.225221 35 H 7.367440 6.915521 6.323491 5.352822 3.797246 36 H 5.947504 4.884283 2.758835 2.182964 2.210341 37 H 9.279937 9.328791 7.024323 5.724129 5.842188 38 H 11.210745 10.982433 8.583675 7.380129 7.363759 39 H 13.430769 13.001980 10.606533 9.474510 9.311868 40 H 12.393074 11.380183 9.274802 8.418419 7.924800 41 H 9.920181 8.982570 6.848554 5.939004 5.479322 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056133 3.629441 2.650218 22 C 3.091378 4.136457 4.653185 4.583648 3.877042 23 C 4.717541 5.571818 6.311914 6.615647 6.136513 24 C 4.830124 5.572399 6.004012 6.184084 5.776654 25 C 6.089651 6.658276 6.901659 7.105761 6.845819 26 C 7.166516 7.723443 8.080875 8.394225 8.152831 27 C 8.374496 8.828503 9.053101 9.367062 9.216976 28 C 8.649899 9.005276 9.004028 9.227807 9.162652 29 C 7.792786 8.121724 7.972620 8.082313 8.030878 30 C 6.479071 6.906823 6.853430 6.937767 6.789132 31 C 10.016965 10.301017 10.216659 10.444740 10.447304 32 H 5.567987 6.196307 6.874513 6.464348 5.641587 33 H 5.546609 6.151508 6.027420 4.908697 3.894602 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387173 4.373173 3.697764 2.727720 37 H 5.536917 6.333485 7.163353 7.574200 7.140088 38 H 7.219626 7.850928 8.391694 8.768832 8.464151 39 H 9.239432 9.694844 9.991659 10.363359 10.213673 40 H 8.287955 8.528813 8.198530 8.225822 8.250258 41 H 5.925489 6.327825 6.123353 6.072056 5.924734 42 H 4.312701 5.251538 5.268019 4.250255 2.950197 43 H 4.672540 5.867711 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330625 9.053264 9.468556 10.898853 33 H 5.003987 6.455419 8.789820 8.599758 9.773834 34 H 2.962808 3.063368 4.266268 4.680896 6.028089 35 H 4.866803 5.269593 6.682008 6.286914 6.999375 36 H 1.085497 2.131483 4.486516 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896940 4.634909 3.406481 41 H 4.471473 3.734002 4.039338 2.676203 2.146871 42 H 2.751454 4.143655 6.478292 6.199575 7.344300 43 H 3.083855 4.111746 6.089265 6.130093 7.404851 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241756 13.624802 12.751708 11.375613 33 H 11.052179 12.175085 12.160364 11.019377 9.770319 34 H 6.958677 8.237737 8.685515 7.971890 6.641759 35 H 8.126868 8.982964 8.853360 7.840483 6.847872 36 H 6.263562 7.328278 7.311898 6.226944 4.936420 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603084 9.718252 9.743313 8.659605 7.392041 43 H 8.494885 9.710518 9.964025 9.061182 7.747553 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082505 5.538379 6.120261 0.000000 35 H 9.980152 7.909677 7.018549 4.186002 0.000000 36 H 8.631223 6.871822 4.861301 3.973706 5.112430 37 H 6.624398 9.746573 9.767507 4.957657 7.475104 38 H 4.586959 11.773166 11.262480 6.851220 8.501511 39 H 2.673585 14.054976 13.153427 9.021906 9.904594 40 H 2.673909 13.227817 11.204139 8.587561 8.001031 41 H 4.600791 10.747716 8.889128 6.239864 6.156452 42 H 11.051676 5.193964 2.567904 4.797551 6.237045 43 H 11.325508 4.806536 3.519909 4.758669 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612560 2.250484 0.000000 39 H 8.327230 4.698245 2.460648 0.000000 40 H 6.549904 6.332839 4.958746 4.300927 0.000000 41 H 4.134321 4.786147 4.295676 4.958125 2.483391 42 H 2.487269 7.485555 8.830614 10.684833 8.928106 43 H 3.236238 6.968637 8.521843 10.577407 9.502992 41 42 43 41 H 0.000000 42 H 6.577468 0.000000 43 H 7.124339 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334364472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2934 1776. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000235 -0.000000191 -0.000000887 2 9 -0.000000188 0.000001179 0.000000411 3 9 -0.000000307 0.000001461 0.000000662 4 8 -0.000000001 0.000001023 -0.000000779 5 1 -0.000000077 0.000001315 -0.000001145 6 7 -0.000000321 0.000002585 -0.000000154 7 7 -0.000000448 0.000002169 -0.000000876 8 7 -0.000000047 0.000001756 -0.000000209 9 7 0.000000116 -0.000000685 -0.000000053 10 7 0.000000561 -0.000003829 0.000001002 11 6 -0.000000147 0.000002707 -0.000000873 12 6 -0.000000515 0.000002212 -0.000000407 13 6 -0.000000094 0.000001203 -0.000000412 14 6 -0.000000274 0.000000582 -0.000000173 15 6 -0.000000159 0.000001142 0.000000112 16 6 -0.000000075 0.000000908 0.000000098 17 6 -0.000000273 0.000000898 0.000000453 18 6 -0.000000349 0.000001078 0.000000937 19 6 -0.000000272 0.000001246 0.000001186 20 6 -0.000000358 0.000000880 0.000000902 21 6 0.000000121 0.000000351 -0.000000185 22 6 -0.000000104 -0.000000147 -0.000000311 23 6 0.000000161 -0.000000908 -0.000000829 24 6 0.000000241 -0.000001081 -0.000000226 25 6 0.000000238 -0.000001718 -0.000000059 26 6 0.000000382 -0.000002117 -0.000000294 27 6 0.000000448 -0.000002780 -0.000000157 28 6 0.000000412 -0.000002712 0.000000584 29 6 0.000000317 -0.000002371 0.000000674 30 6 0.000000207 -0.000001709 0.000000544 31 6 0.000000354 -0.000003322 0.000000689 32 1 -0.000000353 0.000002890 -0.000000940 33 1 -0.000000341 0.000002093 0.000000280 34 1 -0.000000101 0.000000898 -0.000000380 35 1 -0.000000379 0.000000832 0.000001364 36 1 -0.000000062 0.000000143 0.000000279 37 1 0.000000354 -0.000001134 -0.000001057 38 1 0.000000449 -0.000002052 -0.000000772 39 1 0.000000538 -0.000003016 -0.000000285 40 1 0.000000243 -0.000002409 0.000001234 41 1 0.000000140 -0.000001463 0.000000750 42 1 -0.000000189 0.000001063 0.000000031 43 1 -0.000000083 0.000001032 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003829 RMS 0.000001124 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 0.000000072 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 74 DE= 3.18D-11 DEPred=-1.62D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00201 0.00253 0.00589 0.00775 Eigenvalues --- 0.01205 0.01473 0.01583 0.01719 0.01733 Eigenvalues --- 0.01796 0.01882 0.01900 0.01960 0.02098 Eigenvalues --- 0.02124 0.02137 0.02145 0.02162 0.02189 Eigenvalues --- 0.02200 0.02215 0.02228 0.02261 0.02391 Eigenvalues --- 0.02454 0.02519 0.02559 0.02598 0.02630 Eigenvalues --- 0.03070 0.03559 0.04699 0.05217 0.05451 Eigenvalues --- 0.05739 0.05966 0.06688 0.06962 0.07382 Eigenvalues --- 0.07877 0.08362 0.09041 0.10222 0.12147 Eigenvalues --- 0.12956 0.13501 0.15459 0.15845 0.15900 Eigenvalues --- 0.15976 0.15994 0.16001 0.16009 0.16095 Eigenvalues --- 0.16370 0.16917 0.18079 0.19535 0.20946 Eigenvalues --- 0.21978 0.22285 0.22704 0.22826 0.23715 Eigenvalues --- 0.23885 0.24278 0.24375 0.24643 0.24996 Eigenvalues --- 0.25090 0.25730 0.26249 0.27488 0.28722 Eigenvalues --- 0.29140 0.29742 0.30926 0.31716 0.32331 Eigenvalues --- 0.32681 0.33352 0.34330 0.34698 0.34937 Eigenvalues --- 0.35072 0.35115 0.35261 0.35292 0.35397 Eigenvalues --- 0.35434 0.35458 0.35563 0.35758 0.35964 Eigenvalues --- 0.36098 0.36293 0.37930 0.39549 0.41872 Eigenvalues --- 0.42509 0.43598 0.45686 0.45784 0.46315 Eigenvalues --- 0.46437 0.47601 0.48045 0.48521 0.49171 Eigenvalues --- 0.50441 0.51024 0.51914 0.52358 0.53209 Eigenvalues --- 0.54936 0.55451 0.56786 0.58836 0.60248 Eigenvalues --- 0.64371 0.67488 1.29598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.82266338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64933 0.35067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.496291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612520 5.315352 7.281437 2 9 0 -1.115672 7.945764 3.831376 3 9 0 3.888844 9.618389 3.864482 4 8 0 3.105108 5.629125 4.901140 5 1 0 3.257156 5.388174 3.965633 6 7 0 5.277049 7.434533 0.956559 7 7 0 4.369503 6.034452 2.467807 8 7 0 4.958076 7.079239 3.088880 9 7 0 2.047212 7.544766 8.477738 10 7 0 -0.367757 9.397651 15.460555 11 6 0 4.583833 6.294006 1.190469 12 6 0 5.490522 7.902985 2.173888 13 6 0 4.934251 7.174480 4.540270 14 6 0 3.530668 6.931665 5.060431 15 6 0 2.415901 8.011401 4.920377 16 6 0 1.057802 7.521369 4.582111 17 6 0 0.114233 8.377755 4.147389 18 6 0 0.348390 9.808757 4.259100 19 6 0 1.637482 10.186826 4.203006 20 6 0 2.661764 9.350699 4.358440 21 6 0 3.062560 7.583973 6.292788 22 6 0 2.279411 6.924841 7.358520 23 6 0 0.980536 5.534055 8.859943 24 6 0 1.311189 6.769195 9.346581 25 6 0 0.950139 7.317848 10.667414 26 6 0 0.332393 6.522232 11.641469 27 6 0 -0.010202 7.052502 12.874990 28 6 0 0.268338 8.396473 13.151352 29 6 0 0.890120 9.200400 12.190031 30 6 0 1.227031 8.659673 10.958170 31 6 0 -0.084014 8.951165 14.430551 32 1 0 4.227286 5.638202 0.409535 33 1 0 6.007556 8.813880 2.438664 34 1 0 0.825974 6.470167 4.700516 35 1 0 -0.477058 10.446079 4.570776 36 1 0 3.689893 8.376077 6.689435 37 1 0 0.405230 4.750888 9.331437 38 1 0 0.122433 5.476894 11.442741 39 1 0 -0.487456 6.433557 13.626229 40 1 0 1.104083 10.240011 12.411370 41 1 0 1.708315 9.272535 10.205440 42 1 0 5.317382 8.152133 4.821916 43 1 0 5.576976 6.395832 4.960045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932160 4.195608 0.000000 5 H 3.701985 5.067634 4.278316 0.977931 0.000000 6 N 7.610768 7.028003 3.892604 4.851447 4.161980 7 N 5.593667 5.966539 3.876382 2.772020 1.974456 8 N 5.646378 6.180014 2.862185 2.969950 2.553728 9 N 2.567174 5.635008 5.382718 4.192956 5.145284 10 N 9.353321 11.743302 12.354605 11.737283 12.702327 11 C 6.847362 6.495157 4.322602 4.049417 3.206578 12 C 6.915331 6.811086 2.892419 4.277679 3.810846 13 C 4.690869 6.139949 2.742673 2.421592 2.516693 14 C 3.350318 4.911970 2.962612 1.379523 1.912003 15 C 3.672698 3.696247 2.422166 2.480043 2.915573 16 C 3.529956 2.338312 3.595453 2.806034 3.125336 17 C 4.630922 1.341323 3.983327 4.131397 4.341497 18 C 5.560867 2.407732 3.567461 5.047874 5.299868 19 C 5.762692 3.569359 2.346561 4.838796 5.070183 20 C 5.092038 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862825 3.273876 2.399984 3.205472 22 C 1.743887 5.000962 4.696145 2.898167 3.850846 23 C 1.714327 5.957929 7.077759 4.493882 5.399866 24 C 2.543478 6.139337 6.694447 4.927459 5.886307 25 C 3.989183 7.168911 7.759405 6.383228 7.345736 26 C 4.701613 8.069752 9.094837 7.342863 8.292092 27 C 6.077726 9.154613 10.147689 8.678332 9.634431 28 C 6.764320 9.432951 10.042265 9.152676 10.117328 29 C 6.301568 8.687027 8.858997 8.413567 9.368919 30 C 4.985123 7.535856 7.637067 7.028443 7.982462 31 C 8.197999 10.696619 11.307988 10.583767 11.548715 32 H 7.359638 6.751373 5.281392 4.629674 3.694523 33 H 7.416771 7.309832 2.677524 4.962928 4.651000 34 H 2.934861 2.588973 4.471177 2.437633 2.760689 35 H 6.167527 2.684421 4.499447 6.011997 6.316088 36 H 3.746196 5.607774 3.092455 3.329522 4.066192 37 H 2.445131 6.539958 8.106524 5.261956 6.109948 38 H 4.422997 8.096981 9.421668 7.191111 8.108113 39 H 6.776183 9.930789 11.161848 9.469995 10.413551 40 H 7.129305 9.154626 9.010582 9.037031 9.975295 41 H 4.921206 7.096754 6.714318 6.584912 7.511482 42 H 5.274711 6.512138 2.259935 3.356485 3.552072 43 H 4.719451 6.961877 3.799332 2.588714 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617655 6.142445 0.000000 10 N 15.687051 14.232506 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420318 12 C 1.321707 2.198746 1.341367 7.191886 14.597567 13 C 3.609450 2.431812 1.454708 4.896504 12.341247 14 C 4.488261 2.868856 2.438501 3.775516 11.377231 15 C 4.922479 3.706749 3.268939 3.606729 10.989349 16 C 5.563652 4.201020 4.199685 4.019376 11.130731 17 C 6.142128 5.139980 5.125368 4.814790 11.369267 18 C 6.390258 5.798574 5.483511 5.080212 11.231851 19 C 5.600088 5.264700 4.682384 5.041993 11.461945 20 C 4.699384 4.181909 3.470499 4.539569 11.508134 21 C 5.779415 4.328926 3.756696 2.409663 9.955122 22 C 7.087364 5.392620 5.042709 1.300335 8.874979 23 C 9.194310 7.252235 7.177297 2.307994 7.766166 24 C 9.303935 7.563774 7.249465 1.377726 6.863549 25 C 10.631862 8.976231 8.576402 2.459623 5.388564 26 C 11.808862 10.034554 9.739301 3.741040 4.831527 27 C 13.044155 11.337006 10.975083 4.879662 3.508947 28 C 13.218377 11.684898 11.179539 5.072718 2.596034 29 C 12.188287 10.800508 10.192083 4.226240 3.509628 30 C 10.859827 9.426197 8.851226 2.840468 4.833159 31 C 14.580454 13.093826 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572258 16.179650 33 H 2.152411 3.226342 2.129124 7.332488 14.510515 34 H 5.895700 4.210871 4.476896 4.112614 11.214883 35 H 7.432478 6.882884 6.562950 5.482145 10.940678 36 H 6.022577 4.875163 4.031634 2.566614 9.718059 37 H 10.053614 8.029472 8.069643 3.351218 7.730200 38 H 11.847465 9.944743 9.784577 4.095377 5.635197 39 H 13.955358 12.176195 11.878824 5.845193 3.487826 40 H 12.509878 11.279368 10.571308 4.860792 3.489042 41 H 10.082456 8.799890 8.125080 2.466777 5.651722 42 H 3.931611 3.305279 2.069690 4.942463 12.126531 43 H 4.146897 2.792820 2.085987 5.114044 12.434286 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643446 4.124106 2.680859 1.558253 0.000000 16 C 5.044062 5.059068 3.892163 2.586814 1.482898 17 C 5.750019 5.746703 4.983452 3.820583 2.455484 18 C 6.301504 5.866992 5.296092 4.364251 2.818223 19 C 5.736760 4.917231 4.478466 3.862047 2.419304 20 C 4.803516 3.856165 3.151696 2.664491 1.473072 21 C 5.478316 4.791879 2.596580 1.470828 1.576190 22 C 6.614618 6.176439 3.879822 2.616659 2.672786 23 C 8.507769 8.405661 6.081318 4.784640 4.870082 24 C 8.801033 8.378533 6.032533 4.829448 4.728081 25 C 10.201200 9.648702 7.309965 6.184378 5.971424 26 C 11.284957 10.869584 8.487022 7.328483 7.192476 27 C 12.578097 12.062125 9.691751 8.580192 8.371459 28 C 12.888235 12.166323 9.869890 8.845985 8.515236 29 C 11.961648 11.098202 8.886967 7.934157 7.522606 30 C 10.595872 9.793546 7.559015 6.563238 6.187779 31 C 14.288074 13.505550 11.231973 10.244191 9.878063 32 H 1.080307 3.136551 4.463511 4.877413 5.409333 33 H 3.151943 1.080351 2.873389 4.068337 4.438790 34 H 5.145189 5.494981 4.171291 2.767289 2.225221 35 H 7.367416 6.915519 6.323492 5.352826 3.797248 36 H 5.947502 4.884285 2.758834 2.182964 2.210341 37 H 9.279941 9.328795 7.024322 5.724128 5.842191 38 H 11.210747 10.982437 8.583675 7.380129 7.363759 39 H 13.430770 13.001982 10.606531 9.474509 9.311870 40 H 12.393072 11.380183 9.274797 8.418419 7.924805 41 H 9.920179 8.982570 6.848550 5.939003 5.479327 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899540 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731683 4.056140 3.629446 2.650219 22 C 3.091379 4.136463 4.653195 4.583655 3.877043 23 C 4.717546 5.571829 6.311929 6.615657 6.136516 24 C 4.830129 5.572412 6.004031 6.184095 5.776657 25 C 6.089657 6.658294 6.901683 7.105776 6.845824 26 C 7.166521 7.723458 8.080896 8.394239 8.152834 27 C 8.374503 8.828522 9.053126 9.367078 9.216981 28 C 8.649910 9.005301 9.004060 9.227828 9.162659 29 C 7.792798 8.121751 7.972656 8.082336 8.030886 30 C 6.479082 6.906847 6.853462 6.937788 6.789139 31 C 10.016976 10.301044 10.216695 10.444763 10.447312 32 H 5.567974 6.196282 6.874483 6.464324 5.641573 33 H 5.546622 6.151520 6.027431 4.908709 3.894617 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373184 3.697774 2.727723 37 H 5.536923 6.333499 7.163371 7.574211 7.140092 38 H 7.219628 7.850938 8.391710 8.768842 8.464153 39 H 9.239438 9.694862 9.991683 10.363374 10.213678 40 H 8.287970 8.528844 8.198570 8.225848 8.250268 41 H 5.925502 6.327852 6.123389 6.072080 5.924743 42 H 4.312700 5.251537 5.268021 4.250257 2.950200 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953761 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305179 7.330624 9.053266 9.468556 10.898853 33 H 5.003993 6.455425 8.789824 8.599763 9.773838 34 H 2.962805 3.063363 4.266267 4.680895 6.028089 35 H 4.866814 5.269608 6.682030 6.286941 6.999409 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199572 7.344296 43 H 3.083856 4.111747 6.089264 6.130093 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241756 13.624801 12.751706 11.375611 33 H 11.052183 12.175088 12.160367 11.019379 9.770322 34 H 6.958676 8.237739 8.685519 7.971896 6.641764 35 H 8.126899 8.983001 8.853405 7.840532 6.847917 36 H 6.263561 7.328277 7.311896 6.226941 4.936418 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603081 9.718248 9.743307 8.659598 7.392035 43 H 8.494884 9.710516 9.964020 9.061176 7.747548 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082510 5.538375 6.120274 0.000000 35 H 9.980201 7.909643 7.018561 4.186001 0.000000 36 H 8.631221 6.871819 4.861305 3.973704 5.112446 37 H 6.624398 9.746577 9.767512 4.957659 7.475128 38 H 4.586958 11.773167 11.262484 6.851216 8.501535 39 H 2.673584 14.054977 13.153430 9.021906 9.904629 40 H 2.673909 13.227815 11.204140 8.587569 8.001087 41 H 4.600792 10.747713 8.889130 6.239870 6.156501 42 H 11.051669 5.193964 2.567906 4.797550 6.237050 43 H 11.325502 4.806539 3.519903 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612560 2.250481 0.000000 39 H 8.327229 4.698244 2.460648 0.000000 40 H 6.549901 6.332840 4.958746 4.300927 0.000000 41 H 4.134317 4.786148 4.295675 4.958125 2.483392 42 H 2.487267 7.485551 8.830612 10.684829 8.928098 43 H 3.236238 6.968635 8.521844 10.577405 9.502985 41 42 43 41 H 0.000000 42 H 6.577461 0.000000 43 H 7.124333 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330593912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000005 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1987 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 449. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2259 2138. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000142 -0.000000122 -0.000000926 2 9 -0.000000278 0.000001111 0.000000369 3 9 -0.000000320 0.000001368 0.000000754 4 8 -0.000000101 0.000000933 -0.000000833 5 1 -0.000000062 0.000001297 -0.000001105 6 7 -0.000000535 0.000002695 -0.000000250 7 7 -0.000000058 0.000002042 -0.000000824 8 7 -0.000000290 0.000001802 -0.000000482 9 7 0.000000143 -0.000000712 0.000000020 10 7 0.000000465 -0.000003836 0.000000879 11 6 -0.000000413 0.000002433 -0.000000789 12 6 -0.000000290 0.000002316 0.000000168 13 6 -0.000000170 0.000001132 -0.000000350 14 6 0.000000070 0.000001064 -0.000000510 15 6 -0.000000247 0.000000652 0.000000134 16 6 -0.000000159 0.000000894 0.000000000 17 6 -0.000000196 0.000001259 0.000000502 18 6 -0.000000316 0.000000890 0.000001145 19 6 -0.000000411 0.000001125 0.000001173 20 6 -0.000000182 0.000001226 0.000000622 21 6 -0.000000161 0.000000293 0.000000081 22 6 0.000000191 -0.000000221 -0.000000338 23 6 0.000000252 -0.000000895 -0.000000745 24 6 0.000000213 -0.000001123 -0.000000345 25 6 0.000000314 -0.000001681 0.000000008 26 6 0.000000380 -0.000002110 -0.000000288 27 6 0.000000514 -0.000002606 -0.000000100 28 6 0.000000372 -0.000002801 0.000000478 29 6 0.000000203 -0.000002387 0.000000845 30 6 0.000000231 -0.000001780 0.000000528 31 6 0.000000484 -0.000003300 0.000000741 32 1 -0.000000315 0.000002890 -0.000001027 33 1 -0.000000409 0.000002179 0.000000220 34 1 -0.000000088 0.000000842 -0.000000390 35 1 -0.000000292 0.000000880 0.000001442 36 1 -0.000000064 0.000000230 0.000000195 37 1 0.000000301 -0.000001150 -0.000001113 38 1 0.000000432 -0.000002085 -0.000000765 39 1 0.000000540 -0.000003046 -0.000000315 40 1 0.000000209 -0.000002396 0.000001181 41 1 0.000000110 -0.000001413 0.000000738 42 1 -0.000000166 0.000001084 0.000000014 43 1 -0.000000043 0.000001027 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003836 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 0.000000169 RMS 0.000000055 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 75 DE= -2.91D-11 DEPred=-1.50D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00194 0.00272 0.00596 0.00813 Eigenvalues --- 0.01171 0.01479 0.01566 0.01716 0.01735 Eigenvalues --- 0.01815 0.01893 0.01926 0.01983 0.02099 Eigenvalues --- 0.02125 0.02140 0.02147 0.02162 0.02191 Eigenvalues --- 0.02202 0.02222 0.02230 0.02263 0.02393 Eigenvalues --- 0.02458 0.02533 0.02559 0.02614 0.02624 Eigenvalues --- 0.03097 0.03646 0.04763 0.05238 0.05484 Eigenvalues --- 0.05760 0.05956 0.06672 0.06908 0.07382 Eigenvalues --- 0.07820 0.08308 0.09114 0.10318 0.12034 Eigenvalues --- 0.12959 0.14167 0.15487 0.15842 0.15918 Eigenvalues --- 0.15975 0.15996 0.16001 0.16011 0.16091 Eigenvalues --- 0.16407 0.16845 0.18000 0.19593 0.21005 Eigenvalues --- 0.21988 0.22329 0.22764 0.22848 0.23798 Eigenvalues --- 0.23957 0.24297 0.24374 0.24642 0.24999 Eigenvalues --- 0.25138 0.25813 0.26307 0.27374 0.28688 Eigenvalues --- 0.29728 0.29817 0.31007 0.31652 0.32574 Eigenvalues --- 0.33006 0.33383 0.34345 0.34695 0.34939 Eigenvalues --- 0.35039 0.35094 0.35257 0.35293 0.35392 Eigenvalues --- 0.35429 0.35453 0.35551 0.35763 0.35967 Eigenvalues --- 0.36105 0.36359 0.37779 0.39720 0.41861 Eigenvalues --- 0.42506 0.43766 0.45182 0.45786 0.46271 Eigenvalues --- 0.46476 0.47737 0.48001 0.48592 0.49405 Eigenvalues --- 0.50471 0.50922 0.51811 0.52378 0.52850 Eigenvalues --- 0.54872 0.55506 0.56832 0.58814 0.60432 Eigenvalues --- 0.64384 0.67557 1.29686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.09156320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.72734416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79242 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00128 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00001 0.00001 2.03389 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 -0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -2.56117 D41 2.45296 0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06661 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00001 0.00001 -2.39358 D46 0.19908 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87809 -0.00000 0.00000 -0.00002 -0.00002 -2.87811 D48 0.27821 0.00000 0.00000 -0.00002 -0.00002 0.27819 D49 -0.28932 -0.00000 0.00000 -0.00001 -0.00001 -0.28933 D50 2.86698 -0.00000 0.00000 -0.00001 -0.00001 2.86698 D51 2.28820 -0.00000 0.00000 -0.00002 -0.00002 2.28818 D52 -0.83868 -0.00000 0.00000 -0.00002 -0.00002 -0.83870 D53 0.07751 0.00000 0.00000 0.00002 0.00002 0.07753 D54 3.07447 0.00000 0.00000 0.00002 0.00002 3.07448 D55 -2.46939 -0.00000 0.00000 0.00001 0.00001 -2.46938 D56 0.52756 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24706 0.00000 0.00000 0.00002 0.00002 1.24709 D58 -2.03916 0.00000 0.00000 0.00002 0.00002 -2.03914 D59 -0.20141 0.00000 0.00000 0.00001 0.00001 -0.20140 D60 -2.55545 0.00000 0.00000 0.00001 0.00001 -2.55544 D61 2.32336 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00001 0.00001 -2.82938 D68 0.51823 0.00000 0.00000 0.00001 0.00001 0.51824 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00001 0.00001 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00001 -0.00001 -0.27438 D72 2.64564 -0.00000 0.00000 -0.00001 -0.00001 2.64563 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73690 D74 -0.25400 0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 0.00000 0.00000 -0.00002 -0.00002 -0.12656 D76 3.00203 0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19190 0.00000 0.00000 -0.00002 -0.00002 1.19188 D78 -1.96272 0.00000 0.00000 -0.00001 -0.00001 -1.96273 D79 -2.74183 -0.00000 0.00000 -0.00002 -0.00002 -2.74185 D80 0.38674 0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00002 0.00002 -3.12682 D84 0.00698 -0.00000 0.00000 0.00001 0.00001 0.00699 D85 -3.01778 0.00000 0.00000 0.00011 0.00011 -3.01767 D86 0.12472 0.00000 0.00000 0.00011 0.00011 0.12482 D87 0.13192 0.00000 0.00000 0.00011 0.00011 0.13204 D88 -3.00877 0.00000 0.00000 0.00012 0.00012 -3.00866 D89 -3.13357 0.00000 0.00000 0.00001 0.00001 -3.13357 D90 0.01695 0.00000 0.00000 0.00001 0.00001 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 -0.00000 0.00000 0.00001 0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00001 -0.00001 3.13507 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 0.00000 -0.00001 -0.00001 3.12911 D100 -0.00813 0.00000 0.00000 -0.00001 -0.00001 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.040046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612473 5.315368 7.281416 2 9 0 -1.115675 7.945835 3.831386 3 9 0 3.888863 9.618381 3.864471 4 8 0 3.105085 5.629126 4.901132 5 1 0 3.257141 5.388170 3.965628 6 7 0 5.277068 7.434501 0.956563 7 7 0 4.369517 6.034424 2.467811 8 7 0 4.958081 7.079216 3.088883 9 7 0 2.047213 7.544763 8.477736 10 7 0 -0.367758 9.397637 15.460556 11 6 0 4.583855 6.293973 1.190473 12 6 0 5.490530 7.902961 2.173892 13 6 0 4.934246 7.174463 4.540273 14 6 0 3.530659 6.931661 5.060425 15 6 0 2.415904 8.011407 4.920370 16 6 0 1.057798 7.521398 4.582102 17 6 0 0.114237 8.377804 4.147400 18 6 0 0.348416 9.808801 4.259132 19 6 0 1.637513 10.186850 4.203028 20 6 0 2.661784 9.350707 4.358442 21 6 0 3.062554 7.583971 6.292783 22 6 0 2.279398 6.924843 7.358512 23 6 0 0.980498 5.534069 8.859926 24 6 0 1.311179 6.769197 9.346574 25 6 0 0.950138 7.317846 10.667412 26 6 0 0.332493 6.522198 11.641505 27 6 0 -0.010101 7.052464 12.875027 28 6 0 0.268339 8.396465 13.151351 29 6 0 0.890021 9.200423 12.189993 30 6 0 1.226932 8.659699 10.958131 31 6 0 -0.084013 8.951153 14.430551 32 1 0 4.227316 5.638163 0.409540 33 1 0 6.007558 8.813859 2.438667 34 1 0 0.825958 6.470196 4.700490 35 1 0 -0.477019 10.446131 4.570828 36 1 0 3.689892 8.376068 6.689433 37 1 0 0.405167 4.750914 9.331410 38 1 0 0.122621 5.476836 11.442807 39 1 0 -0.487274 6.433495 13.626296 40 1 0 1.103906 10.240056 12.411302 41 1 0 1.708140 9.272585 10.205371 42 1 0 5.317383 8.152113 4.821918 43 1 0 5.576964 6.395812 4.960055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124925 0.000000 3 F 5.947553 5.276733 0.000000 4 O 2.827028 4.932172 4.195608 0.000000 5 H 3.701984 5.067662 4.278316 0.977930 0.000000 6 N 7.610765 7.028032 3.892605 4.851444 4.161976 7 N 5.593668 5.966588 3.876395 2.772021 1.974457 8 N 5.646378 6.180037 2.862189 2.969949 2.553726 9 N 2.567174 5.635006 5.382730 4.192953 5.145283 10 N 9.353318 11.743283 12.354623 11.737280 12.702326 11 C 6.847361 6.495207 4.322611 4.049415 3.206576 12 C 6.915328 6.811100 2.892415 4.277675 3.810842 13 C 4.690871 6.139959 2.742676 2.421593 2.516692 14 C 3.350319 4.911975 2.962613 1.379524 1.912004 15 C 3.672692 3.696247 2.422167 2.480041 2.915577 16 C 3.529948 2.338313 3.595450 2.806040 3.125350 17 C 4.630905 1.341323 3.983325 4.131406 4.341520 18 C 5.560844 2.407732 3.567461 5.047878 5.299888 19 C 5.762676 3.569357 2.346562 4.838798 5.070196 20 C 5.092032 4.064561 1.349584 3.786977 4.026221 21 C 2.868220 4.862820 3.273883 2.399984 3.205473 22 C 1.743887 5.000957 4.696152 2.898165 3.850845 23 C 1.714327 5.957917 7.077765 4.493880 5.399865 24 C 2.543477 6.139332 6.694457 4.927456 5.886305 25 C 3.989182 7.168905 7.759418 6.383225 7.345735 26 C 4.701613 8.069814 9.094854 7.342852 8.292085 27 C 6.077725 9.154663 10.147707 8.678323 9.634425 28 C 6.764318 9.432938 10.042281 9.152672 10.117326 29 C 6.301565 8.686951 8.859009 8.413570 9.368923 30 C 4.985121 7.535775 7.637077 7.028447 7.982465 31 C 8.197996 10.696602 11.308005 10.583764 11.548713 32 H 7.359638 6.751439 5.281404 4.629673 3.694522 33 H 7.416767 7.309828 2.677507 4.962923 4.650994 34 H 2.934862 2.588975 4.471172 2.437638 2.760699 35 H 6.167495 2.684425 4.499448 6.011997 6.316105 36 H 3.746198 5.607764 3.092465 3.329521 4.066193 37 H 2.445132 6.539935 8.106528 5.261956 6.109948 38 H 4.422998 8.097102 9.421685 7.191092 8.108100 39 H 6.776183 9.930878 11.161869 9.469982 10.413543 40 H 7.129301 9.154505 9.010593 9.037038 9.975302 41 H 4.921203 7.096611 6.714323 6.584923 7.511490 42 H 5.274714 6.512138 2.259937 3.356486 3.552071 43 H 4.719456 6.961888 3.799334 2.588718 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186096 6.617659 6.142444 0.000000 10 N 15.687057 14.232511 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420326 12 C 1.321707 2.198747 1.341367 7.191884 14.597569 13 C 3.609449 2.431811 1.454707 4.896498 12.341245 14 C 4.488260 2.868861 2.438500 3.775516 11.377232 15 C 4.922483 3.706766 3.268943 3.606736 10.989355 16 C 5.563661 4.201048 4.199695 4.019385 11.130734 17 C 6.142156 5.140025 5.125389 4.814786 11.369251 18 C 6.390295 5.798622 5.483533 5.080197 11.231823 19 C 5.600118 5.264738 4.682401 5.041984 11.461932 20 C 4.699397 4.181934 3.470509 4.539572 11.508139 21 C 5.779417 4.328933 3.756698 2.409662 9.955123 22 C 7.087364 5.392625 5.042708 1.300336 8.874979 23 C 9.194308 7.252237 7.177296 2.307995 7.766162 24 C 9.303934 7.563776 7.249463 1.377726 6.863548 25 C 10.631863 8.976234 8.576401 2.459623 5.388563 26 C 11.808857 10.034547 9.739285 3.741034 4.831526 27 C 13.044152 11.337002 10.975070 4.879659 3.508947 28 C 13.218381 11.684902 11.179539 5.072718 2.596034 29 C 12.188298 10.800521 10.192096 4.226246 3.509627 30 C 10.859837 9.426210 8.851240 2.840476 4.833158 31 C 14.580459 13.093830 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572266 16.179660 33 H 2.152412 3.226342 2.129124 7.332482 14.510515 34 H 5.895698 4.210887 4.476899 4.112633 11.214896 35 H 7.432519 6.882932 6.562971 5.482117 10.940632 36 H 6.022580 4.875170 4.031636 2.566611 9.718061 37 H 10.053612 8.029474 8.069644 3.351218 7.730192 38 H 11.847451 9.944726 9.784546 4.095366 5.635197 39 H 13.955350 12.176185 11.878802 5.845188 3.487826 40 H 12.509895 11.279387 10.571333 4.860800 3.489041 41 H 10.082472 8.799912 8.125108 2.466792 5.651721 42 H 3.931610 3.305280 2.069690 4.942458 12.126532 43 H 4.146898 2.792813 2.085987 5.114031 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481263 2.537700 0.000000 14 C 4.061083 3.621684 1.516433 0.000000 15 C 4.643460 4.124103 2.680857 1.558250 0.000000 16 C 5.044085 5.059069 3.892168 2.586817 1.482899 17 C 5.750065 5.746715 4.983459 3.820586 2.455484 18 C 6.301557 5.867009 5.296095 4.364249 2.818221 19 C 5.736803 4.917244 4.478467 3.862044 2.419302 20 C 4.803541 3.856168 3.151696 2.664490 1.473073 21 C 5.478323 4.791878 2.596579 1.470829 1.576190 22 C 6.614622 6.176437 3.879820 2.616659 2.672788 23 C 8.507769 8.405658 6.081317 4.784641 4.870082 24 C 8.801036 8.378530 6.032528 4.829447 4.728085 25 C 10.201204 9.648699 7.309959 6.184377 5.971431 26 C 11.284955 10.869570 8.486994 7.328474 7.192496 27 C 12.578097 12.062113 9.691727 8.580185 8.371478 28 C 12.888240 12.166324 9.869886 8.845986 8.515243 29 C 11.961659 11.098215 8.886984 7.934165 7.522599 30 C 10.595882 9.793558 7.559034 6.563246 6.187770 31 C 14.288081 13.505552 11.231970 10.244192 9.878070 32 H 1.080307 3.136551 4.463510 4.877417 5.409351 33 H 3.151943 1.080351 2.873389 4.068330 4.438778 34 H 5.145198 5.494975 4.171294 2.767293 2.225221 35 H 7.367473 6.915537 6.323491 5.352819 3.797244 36 H 5.947508 4.884285 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024325 5.724130 5.842188 38 H 11.210739 10.982409 8.583627 7.380111 7.363789 39 H 13.430767 13.001963 10.606495 9.474498 9.311897 40 H 12.393088 11.380205 9.274830 8.418432 7.924789 41 H 9.920194 8.982594 6.848592 5.939021 5.479301 42 H 4.144652 2.665351 1.087160 2.176872 2.906556 43 H 3.899536 3.168860 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753979 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731677 4.056125 3.629435 2.650217 22 C 3.091382 4.136455 4.653178 4.583643 3.877042 23 C 4.717545 5.571817 6.311907 6.615643 6.136514 24 C 4.830135 5.572405 6.004013 6.184085 5.776659 25 C 6.089665 6.658288 6.901665 7.105767 6.845828 26 C 7.166564 7.723505 8.080931 8.394265 8.152856 27 C 8.374540 8.828560 9.053153 9.367100 9.217001 28 C 8.649915 9.005289 9.004036 9.227817 9.162664 29 C 7.792771 8.121690 7.972579 8.082288 8.030873 30 C 6.479050 6.906780 6.853380 6.937736 6.789122 31 C 10.016980 10.301031 10.216669 10.444751 10.447317 32 H 5.568005 6.196340 6.874550 6.464378 5.641604 33 H 5.546611 6.151515 6.027428 4.908704 3.894605 34 H 1.082955 2.109839 3.401342 3.836613 3.432870 35 H 3.303006 2.192453 1.088433 2.161885 3.331237 36 H 3.478394 4.387168 4.373162 3.697756 2.727718 37 H 5.536916 6.333477 7.163341 7.574191 7.140086 38 H 7.219700 7.851029 8.391787 8.768895 8.464186 39 H 9.239494 9.694929 9.991739 10.363416 10.213708 40 H 8.287920 8.528747 8.198453 8.225773 8.250242 41 H 5.925433 6.327731 6.123246 6.071984 5.924704 42 H 4.312700 5.251537 5.268015 4.250250 2.950194 43 H 4.672543 5.867715 6.283113 5.519451 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489214 5.518318 4.953755 3.764739 2.421975 30 C 5.127589 4.132150 3.772633 2.485601 1.400608 31 C 8.831384 7.726926 6.621293 5.705639 4.230648 32 H 6.305187 7.330630 9.053269 9.468562 10.898860 33 H 5.003987 6.455419 8.789819 8.599756 9.773832 34 H 2.962812 3.063376 4.266278 4.680912 6.028108 35 H 4.866792 5.269581 6.681995 6.286910 6.999377 36 H 1.085497 2.131482 4.486515 3.911612 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944662 38 H 6.293327 4.840442 2.722224 2.734421 2.162253 39 H 8.228322 6.868844 5.067703 4.654369 3.406352 40 H 6.951789 6.156550 5.896933 4.634909 3.406481 41 H 4.471487 3.734011 4.039331 2.676203 2.146871 42 H 2.751452 4.143653 6.478290 6.199568 7.344293 43 H 3.083852 4.111741 6.089261 6.130081 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920914 13.241764 13.624810 12.751717 11.375620 33 H 11.052162 12.175071 12.160364 11.019391 9.770333 34 H 6.958729 8.237785 8.685534 7.971882 6.641745 35 H 8.126932 8.983023 8.853364 7.840424 6.847804 36 H 6.263543 7.328264 7.311896 6.226957 4.936436 37 H 2.911918 4.245799 5.282112 5.310810 4.312786 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874292 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603053 9.718224 9.743306 8.659620 7.392059 43 H 8.494835 9.710472 9.964007 9.061196 7.747572 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082524 5.538390 6.120259 0.000000 35 H 9.980157 7.909717 7.018558 4.186002 0.000000 36 H 8.631222 6.871827 4.861301 3.973709 5.112415 37 H 6.624390 9.746578 9.767508 4.957663 7.475084 38 H 4.586959 11.773169 11.262448 6.851298 8.501620 39 H 2.673584 14.054983 13.153404 9.021971 9.904689 40 H 2.673909 13.227827 11.204164 8.587533 8.000926 41 H 4.600791 10.747724 8.889157 6.239819 6.156314 42 H 11.051669 5.193964 2.567904 4.797550 6.237039 43 H 11.325490 4.806534 3.519909 4.758673 7.294332 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612528 2.250509 0.000000 39 H 8.327208 4.698253 2.460649 0.000000 40 H 6.549928 6.332824 4.958746 4.300927 0.000000 41 H 4.134356 4.786132 4.295675 4.958126 2.483391 42 H 2.487267 7.485556 8.830563 10.684792 8.928138 43 H 3.236233 6.968638 8.521763 10.577341 9.503028 41 42 43 41 H 0.000000 42 H 6.577512 0.000000 43 H 7.124392 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327377212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000099 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3270 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3121 1083. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000275 -0.000000109 -0.000000922 2 9 -0.000000320 0.000001097 0.000000429 3 9 -0.000000466 0.000001470 0.000000727 4 8 -0.000000027 0.000001216 -0.000000612 5 1 -0.000000030 0.000001227 -0.000001408 6 7 -0.000000548 0.000002460 -0.000000124 7 7 -0.000000225 0.000002229 -0.000000820 8 7 -0.000000130 0.000001600 -0.000000279 9 7 -0.000000010 -0.000000789 0.000000017 10 7 0.000000556 -0.000003863 0.000000877 11 6 -0.000000169 0.000002718 -0.000001040 12 6 -0.000000453 0.000002247 -0.000000097 13 6 -0.000000254 0.000001334 -0.000000404 14 6 -0.000000171 0.000000459 -0.000000226 15 6 -0.000000222 0.000001212 0.000000160 16 6 -0.000000109 0.000000794 0.000000090 17 6 -0.000000111 0.000001154 0.000000471 18 6 -0.000000335 0.000000864 0.000000874 19 6 -0.000000249 0.000001088 0.000001325 20 6 -0.000000177 0.000001153 0.000000713 21 6 0.000000270 0.000000367 -0.000000163 22 6 -0.000000268 -0.000000245 -0.000000356 23 6 0.000000199 -0.000000722 -0.000000700 24 6 0.000000232 -0.000001073 -0.000000236 25 6 0.000000242 -0.000001646 -0.000000070 26 6 0.000000481 -0.000001982 -0.000000325 27 6 0.000000461 -0.000002754 -0.000000275 28 6 0.000000438 -0.000002769 0.000000501 29 6 0.000000291 -0.000002463 0.000000711 30 6 0.000000161 -0.000001925 0.000000440 31 6 0.000000304 -0.000003173 0.000001003 32 1 -0.000000363 0.000002901 -0.000001010 33 1 -0.000000342 0.000002143 0.000000214 34 1 -0.000000123 0.000000805 -0.000000356 35 1 -0.000000383 0.000000907 0.000001378 36 1 0.000000002 0.000000188 0.000000288 37 1 0.000000365 -0.000001195 -0.000001066 38 1 0.000000440 -0.000002115 -0.000000792 39 1 0.000000507 -0.000003016 -0.000000252 40 1 0.000000263 -0.000002381 0.000001260 41 1 0.000000187 -0.000001456 0.000000741 42 1 -0.000000144 0.000001079 0.000000033 43 1 -0.000000043 0.000000964 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003863 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000075 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 76 DE= 6.09D-11 DEPred=-3.04D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00201 0.00258 0.00570 0.00792 Eigenvalues --- 0.01164 0.01482 0.01580 0.01722 0.01740 Eigenvalues --- 0.01808 0.01885 0.01907 0.01970 0.02098 Eigenvalues --- 0.02121 0.02131 0.02145 0.02163 0.02190 Eigenvalues --- 0.02202 0.02221 0.02239 0.02264 0.02395 Eigenvalues --- 0.02479 0.02535 0.02567 0.02613 0.02622 Eigenvalues --- 0.03131 0.03607 0.04775 0.05243 0.05552 Eigenvalues --- 0.05799 0.05971 0.06703 0.06823 0.07396 Eigenvalues --- 0.07840 0.08307 0.09101 0.10346 0.12133 Eigenvalues --- 0.12980 0.13944 0.15472 0.15851 0.15913 Eigenvalues --- 0.15978 0.15995 0.16001 0.16009 0.16089 Eigenvalues --- 0.16393 0.16886 0.17975 0.19488 0.21030 Eigenvalues --- 0.21985 0.22296 0.22707 0.22839 0.23772 Eigenvalues --- 0.23936 0.24291 0.24386 0.24651 0.24996 Eigenvalues --- 0.25158 0.25778 0.26285 0.27441 0.28726 Eigenvalues --- 0.28967 0.29681 0.30951 0.31612 0.32402 Eigenvalues --- 0.32767 0.33339 0.34326 0.34699 0.34933 Eigenvalues --- 0.35041 0.35094 0.35272 0.35292 0.35393 Eigenvalues --- 0.35431 0.35455 0.35551 0.35770 0.35962 Eigenvalues --- 0.36102 0.36284 0.37895 0.39767 0.41911 Eigenvalues --- 0.42508 0.43641 0.45487 0.45779 0.46315 Eigenvalues --- 0.46435 0.47713 0.48088 0.48690 0.49302 Eigenvalues --- 0.50376 0.51064 0.51822 0.52355 0.52950 Eigenvalues --- 0.54902 0.55458 0.56813 0.58841 0.60255 Eigenvalues --- 0.64373 0.67240 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.10790251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53009 0.46991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 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=-1.842368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315359 7.281427 2 9 0 -1.115674 7.945803 3.831385 3 9 0 3.888855 9.618386 3.864478 4 8 0 3.105096 5.629126 4.901134 5 1 0 3.257150 5.388172 3.965629 6 7 0 5.277053 7.434517 0.956560 7 7 0 4.369515 6.034433 2.467809 8 7 0 4.958079 7.079225 3.088881 9 7 0 2.047213 7.544763 8.477737 10 7 0 -0.367762 9.397645 15.460553 11 6 0 4.583845 6.293986 1.190470 12 6 0 5.490520 7.902974 2.173889 13 6 0 4.934249 7.174470 4.540271 14 6 0 3.530664 6.931663 5.060427 15 6 0 2.415904 8.011405 4.920374 16 6 0 1.057801 7.521385 4.582107 17 6 0 0.114236 8.377783 4.147397 18 6 0 0.348405 9.808782 4.259120 19 6 0 1.637499 10.186840 4.203021 20 6 0 2.661776 9.350704 4.358443 21 6 0 3.062559 7.583971 6.292786 22 6 0 2.279406 6.924841 7.358516 23 6 0 0.980517 5.534061 8.859934 24 6 0 1.311185 6.769195 9.346578 25 6 0 0.950139 7.317846 10.667413 26 6 0 0.332445 6.522214 11.641487 27 6 0 -0.010150 7.052483 12.875009 28 6 0 0.268337 8.396469 13.151350 29 6 0 0.890067 9.200412 12.190010 30 6 0 1.226979 8.659686 10.958149 31 6 0 -0.084017 8.951161 14.430549 32 1 0 4.227304 5.638177 0.409538 33 1 0 6.007546 8.813874 2.438662 34 1 0 0.825966 6.470183 4.700503 35 1 0 -0.477036 10.446108 4.570808 36 1 0 3.689894 8.376071 6.689434 37 1 0 0.405199 4.750900 9.331423 38 1 0 0.122531 5.476864 11.442775 39 1 0 -0.487363 6.433525 13.626263 40 1 0 1.103989 10.240035 12.411333 41 1 0 1.708224 9.272560 10.205403 42 1 0 5.317384 8.152121 4.821915 43 1 0 5.576971 6.395821 4.960049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947553 5.276735 0.000000 4 O 2.827029 4.932165 4.195608 0.000000 5 H 3.701986 5.067651 4.278317 0.977931 0.000000 6 N 7.610765 7.028014 3.892604 4.851443 4.161975 7 N 5.593669 5.966571 3.876395 2.772021 1.974455 8 N 5.646378 6.180027 2.862189 2.969948 2.553724 9 N 2.567174 5.635004 5.382723 4.192955 5.145284 10 N 9.353320 11.743286 12.354613 11.737283 12.702328 11 C 6.847362 6.495186 4.322611 4.049415 3.206575 12 C 6.915328 6.811088 2.892414 4.277674 3.810841 13 C 4.690870 6.139954 2.742676 2.421593 2.516692 14 C 3.350319 4.911973 2.962613 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915576 16 C 3.529953 2.338313 3.595451 2.806036 3.125345 17 C 4.630914 1.341323 3.983326 4.131401 4.341511 18 C 5.560856 2.407732 3.567461 5.047876 5.299880 19 C 5.762684 3.569358 2.346562 4.838797 5.070191 20 C 5.092036 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862822 3.273880 2.399984 3.205473 22 C 1.743887 5.000958 4.696149 2.898166 3.850847 23 C 1.714327 5.957921 7.077762 4.493882 5.399867 24 C 2.543478 6.139332 6.694452 4.927458 5.886308 25 C 3.989182 7.168904 7.759411 6.383227 7.345737 26 C 4.701613 8.069780 9.094845 7.342858 8.292090 27 C 6.077725 9.154634 10.147697 8.678328 9.634429 28 C 6.764319 9.432939 10.042272 9.152675 10.117328 29 C 6.301566 8.686981 8.859001 8.413569 9.368922 30 C 4.985122 7.535809 7.637071 7.028446 7.982464 31 C 8.197998 10.696604 11.307995 10.583766 11.548716 32 H 7.359639 6.751414 5.281404 4.629673 3.694521 33 H 7.416766 7.309821 2.677507 4.962922 4.650993 34 H 2.934863 2.588974 4.471175 2.437635 2.760696 35 H 6.167511 2.684423 4.499447 6.011996 6.316098 36 H 3.746197 5.607768 3.092460 3.329522 4.066193 37 H 2.445132 6.539945 8.106526 5.261957 6.109950 38 H 4.422997 8.097041 9.421676 7.191102 8.108108 39 H 6.776183 9.930830 11.161858 9.469990 10.413549 40 H 7.129302 9.154557 9.010586 9.037035 9.975299 41 H 4.921204 7.096674 6.714319 6.584917 7.511486 42 H 5.274713 6.512138 2.259937 3.356486 3.552071 43 H 4.719453 6.961883 3.799334 2.588717 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617659 6.142445 0.000000 10 N 15.687053 14.232511 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191883 14.597567 13 C 3.609449 2.431812 1.454707 4.896502 12.341247 14 C 4.488259 2.868861 2.438500 3.775516 11.377232 15 C 4.922479 3.706762 3.268942 3.606732 10.989350 16 C 5.563653 4.201040 4.199690 4.019379 11.130730 17 C 6.142139 5.140010 5.125380 4.814786 11.369253 18 C 6.390275 5.798606 5.483523 5.080202 11.231830 19 C 5.600102 5.264727 4.682395 5.041986 11.461933 20 C 4.699389 4.181928 3.470506 4.539569 11.508133 21 C 5.779415 4.328932 3.756697 2.409662 9.955122 22 C 7.087362 5.392624 5.042709 1.300335 8.874979 23 C 9.194307 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563777 7.249464 1.377726 6.863549 25 C 10.631861 8.976234 8.576402 2.459623 5.388564 26 C 11.808858 10.034552 9.739293 3.741037 4.831527 27 C 13.044151 11.337006 10.975077 4.879660 3.508947 28 C 13.218377 11.684902 11.179539 5.072718 2.596034 29 C 12.188291 10.800517 10.192090 4.226243 3.509628 30 C 10.859831 9.426206 8.851234 2.840472 4.833159 31 C 14.580455 13.093830 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179657 33 H 2.152411 3.226342 2.129124 7.332482 14.510512 34 H 5.895695 4.210883 4.476898 4.112622 11.214887 35 H 7.432497 6.882916 6.562962 5.482128 10.940647 36 H 6.022578 4.875169 4.031636 2.566613 9.718061 37 H 10.053611 8.029474 8.069644 3.351218 7.730197 38 H 11.847456 9.944736 9.784561 4.095371 5.635197 39 H 13.955352 12.176191 11.878813 5.845190 3.487826 40 H 12.509885 11.279380 10.571321 4.860796 3.489042 41 H 10.082462 8.799903 8.125095 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126533 43 H 4.146899 2.792814 2.085987 5.114038 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621683 1.516433 0.000000 15 C 4.643455 4.124100 2.680858 1.558251 0.000000 16 C 5.044076 5.059064 3.892166 2.586816 1.482898 17 C 5.750046 5.746704 4.983456 3.820584 2.455483 18 C 6.301536 5.866996 5.296094 4.364250 2.818221 19 C 5.736787 4.917234 4.478467 3.862045 2.419303 20 C 4.803533 3.856163 3.151697 2.664490 1.473073 21 C 5.478321 4.791876 2.596580 1.470828 1.576190 22 C 6.614621 6.176436 3.879821 2.616659 2.672787 23 C 8.507769 8.405658 6.081318 4.784641 4.870082 24 C 8.801035 8.378530 6.032531 4.829448 4.728083 25 C 10.201203 9.648699 7.309963 6.184378 5.971427 26 C 11.284957 10.869575 8.487009 7.328479 7.192486 27 C 12.578098 12.062117 9.691740 8.580189 8.371468 28 C 12.888238 12.166322 9.869889 8.845986 8.515238 29 C 11.961654 11.098207 8.886976 7.934161 7.522601 30 C 10.595878 9.793550 7.559026 6.563242 6.187773 31 C 14.288078 13.505550 11.231973 10.244192 9.878065 32 H 1.080307 3.136552 4.463511 4.877416 5.409346 33 H 3.151943 1.080351 2.873390 4.068331 4.438777 34 H 5.145195 5.494973 4.171293 2.767291 2.225221 35 H 7.367450 6.915524 6.323492 5.352822 3.797246 36 H 5.947506 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328792 7.024324 5.724130 5.842190 38 H 11.210743 10.982421 8.583651 7.380120 7.363774 39 H 13.430769 13.001971 10.606514 9.474504 9.311883 40 H 12.393081 11.380192 9.274815 8.418425 7.924795 41 H 9.920187 8.982580 6.848572 5.939012 5.479312 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899537 3.168861 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056132 3.629440 2.650218 22 C 3.091380 4.136458 4.653185 4.583648 3.877042 23 C 4.717545 5.571822 6.311917 6.615649 6.136515 24 C 4.830131 5.572406 6.004020 6.184088 5.776657 25 C 6.089660 6.658288 6.901670 7.105768 6.845824 26 C 7.166542 7.723479 8.080911 8.394249 8.152844 27 C 8.374521 8.828538 9.053136 9.367086 9.216989 28 C 8.649910 9.005291 9.004043 9.227817 9.162659 29 C 7.792781 8.121715 7.972610 8.082306 8.030876 30 C 6.479063 6.906808 6.853415 6.937757 6.789128 31 C 10.016976 10.301032 10.216675 10.444752 10.447312 32 H 5.567995 6.196318 6.874525 6.464359 5.641595 33 H 5.546608 6.151508 6.027420 4.908697 3.894602 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387173 4.373172 3.697764 2.727720 37 H 5.536920 6.333487 7.163355 7.574200 7.140089 38 H 7.219665 7.850983 8.391747 8.768867 8.464169 39 H 9.239465 9.694893 9.991708 10.363392 10.213691 40 H 8.287941 8.528788 8.198503 8.225803 8.250251 41 H 5.925464 6.327785 6.123309 6.072026 5.924720 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672540 5.867712 6.283113 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305185 7.330628 9.053268 9.468560 10.898858 33 H 5.003987 6.455419 8.789819 8.599757 9.773832 34 H 2.962808 3.063370 4.266273 4.680903 6.028098 35 H 4.866802 5.269593 6.682011 6.286922 6.999388 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293334 4.840446 2.722219 2.734422 2.162253 39 H 8.228326 6.868847 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471479 3.734006 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199571 7.344296 43 H 3.083854 4.111744 6.089262 6.130087 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624808 12.751713 11.375617 33 H 11.052170 12.175076 12.160363 11.019382 9.770324 34 H 6.958702 8.237761 8.685525 7.971886 6.641752 35 H 8.126913 8.983007 8.853378 7.840470 6.847853 36 H 6.263552 7.328270 7.311896 6.226950 4.936427 37 H 2.911914 4.245798 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603068 9.718237 9.743309 8.659611 7.392049 43 H 8.494860 9.710495 9.964015 9.061188 7.747562 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082515 5.538386 6.120260 0.000000 35 H 9.980171 7.909689 7.018549 4.186002 0.000000 36 H 8.631222 6.871825 4.861300 3.973706 5.112429 37 H 6.624395 9.746578 9.767507 4.957661 7.475105 38 H 4.586959 11.773169 11.262464 6.851258 8.501576 39 H 2.673584 14.054981 13.153415 9.021938 9.904655 40 H 2.673909 13.227822 11.204149 8.587548 8.000996 41 H 4.600791 10.747720 8.889141 6.239842 6.156398 42 H 11.051671 5.193965 2.567905 4.797550 6.237045 43 H 11.325498 4.806535 3.519910 4.758670 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612544 2.250496 0.000000 39 H 8.327218 4.698249 2.460648 0.000000 40 H 6.549915 6.332832 4.958746 4.300927 0.000000 41 H 4.134337 4.786139 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830588 10.684812 8.928120 43 H 3.236236 6.968636 8.521803 10.577373 9.503009 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124364 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329307523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1696 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2035 758. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000187 -0.000000126 -0.000000941 2 9 -0.000000349 0.000001110 0.000000353 3 9 -0.000000376 0.000001416 0.000000779 4 8 0.000000032 0.000000937 -0.000000896 5 1 -0.000000077 0.000001321 -0.000000995 6 7 -0.000000391 0.000002690 -0.000000184 7 7 -0.000000317 0.000001916 -0.000000841 8 7 -0.000000192 0.000001833 -0.000000369 9 7 0.000000176 -0.000000685 -0.000000117 10 7 0.000000495 -0.000003795 0.000000988 11 6 -0.000000253 0.000002718 -0.000000771 12 6 -0.000000346 0.000002222 -0.000000291 13 6 -0.000000187 0.000001228 -0.000000290 14 6 -0.000000271 0.000000736 -0.000000324 15 6 -0.000000149 0.000001082 0.000000137 16 6 -0.000000096 0.000000915 0.000000108 17 6 -0.000000099 0.000000901 0.000000527 18 6 -0.000000317 0.000001138 0.000001031 19 6 -0.000000238 0.000001085 0.000001183 20 6 -0.000000332 0.000001017 0.000000699 21 6 0.000000027 0.000000334 -0.000000118 22 6 0.000000026 -0.000000164 -0.000000314 23 6 0.000000229 -0.000000942 -0.000000815 24 6 0.000000199 -0.000001116 -0.000000258 25 6 0.000000267 -0.000001667 -0.000000039 26 6 0.000000374 -0.000002154 -0.000000239 27 6 0.000000490 -0.000002519 -0.000000032 28 6 0.000000378 -0.000002748 0.000000552 29 6 0.000000189 -0.000002426 0.000000875 30 6 0.000000191 -0.000001692 0.000000570 31 6 0.000000500 -0.000003451 0.000000487 32 1 -0.000000343 0.000002906 -0.000000945 33 1 -0.000000383 0.000002105 0.000000266 34 1 -0.000000090 0.000000929 -0.000000396 35 1 -0.000000376 0.000000866 0.000001401 36 1 -0.000000066 0.000000131 0.000000239 37 1 0.000000320 -0.000001151 -0.000001070 38 1 0.000000473 -0.000002088 -0.000000767 39 1 0.000000575 -0.000003033 -0.000000330 40 1 0.000000215 -0.000002436 0.000001177 41 1 0.000000122 -0.000001433 0.000000722 42 1 -0.000000163 0.000001080 0.000000008 43 1 -0.000000053 0.000001011 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003795 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 0.000000243 RMS 0.000000048 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 77 DE= -2.46D-11 DEPred=-1.84D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00198 0.00246 0.00581 0.00763 Eigenvalues --- 0.01215 0.01477 0.01577 0.01720 0.01734 Eigenvalues --- 0.01811 0.01888 0.01906 0.01966 0.02098 Eigenvalues --- 0.02124 0.02135 0.02145 0.02163 0.02190 Eigenvalues --- 0.02202 0.02221 0.02241 0.02265 0.02389 Eigenvalues --- 0.02462 0.02530 0.02564 0.02607 0.02619 Eigenvalues --- 0.03117 0.03609 0.04716 0.05257 0.05585 Eigenvalues --- 0.05811 0.05956 0.06692 0.07004 0.07383 Eigenvalues --- 0.07907 0.08370 0.09099 0.10042 0.11994 Eigenvalues --- 0.12919 0.13946 0.15476 0.15850 0.15927 Eigenvalues --- 0.15978 0.15997 0.16002 0.16014 0.16091 Eigenvalues --- 0.16356 0.16907 0.18044 0.19550 0.20994 Eigenvalues --- 0.21998 0.22346 0.22737 0.22932 0.23781 Eigenvalues --- 0.23950 0.24313 0.24388 0.24654 0.25001 Eigenvalues --- 0.25140 0.25773 0.26271 0.27444 0.28767 Eigenvalues --- 0.29766 0.30006 0.31113 0.31729 0.32514 Eigenvalues --- 0.33247 0.33376 0.34338 0.34726 0.34930 Eigenvalues --- 0.35084 0.35185 0.35263 0.35295 0.35406 Eigenvalues --- 0.35442 0.35470 0.35555 0.35775 0.35975 Eigenvalues --- 0.36104 0.36708 0.37986 0.39679 0.41884 Eigenvalues --- 0.42508 0.43603 0.45368 0.45799 0.46232 Eigenvalues --- 0.46482 0.47664 0.48057 0.48543 0.49261 Eigenvalues --- 0.50521 0.51107 0.52014 0.52376 0.53760 Eigenvalues --- 0.55034 0.55696 0.56953 0.58884 0.60527 Eigenvalues --- 0.64381 0.68358 1.29746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.02952854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34842 0.65158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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-0.00097 D109 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.307179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612481 5.315362 7.281424 2 9 0 -1.115666 7.945812 3.831363 3 9 0 3.888868 9.618383 3.864489 4 8 0 3.105087 5.629124 4.901133 5 1 0 3.257135 5.388174 3.965626 6 7 0 5.277064 7.434518 0.956566 7 7 0 4.369499 6.034442 2.467807 8 7 0 4.958078 7.079222 3.088885 9 7 0 2.047207 7.544764 8.477737 10 7 0 -0.367749 9.397639 15.460562 11 6 0 4.583838 6.293997 1.190470 12 6 0 5.490535 7.902966 2.173898 13 6 0 4.934247 7.174461 4.540276 14 6 0 3.530660 6.931659 5.060430 15 6 0 2.415904 8.011407 4.920375 16 6 0 1.057802 7.521391 4.582103 17 6 0 0.114243 8.377789 4.147381 18 6 0 0.348415 9.808788 4.259098 19 6 0 1.637511 10.186842 4.203010 20 6 0 2.661784 9.350705 4.358443 21 6 0 3.062554 7.583968 6.292787 22 6 0 2.279396 6.924842 7.358516 23 6 0 0.980503 5.534065 8.859933 24 6 0 1.311176 6.769197 9.346578 25 6 0 0.950135 7.317847 10.667414 26 6 0 0.332479 6.522203 11.641504 27 6 0 -0.010112 7.052470 12.875027 28 6 0 0.268341 8.396467 13.151355 29 6 0 0.890035 9.200420 12.190000 30 6 0 1.226943 8.659696 10.958138 31 6 0 -0.084008 8.951156 14.430556 32 1 0 4.227288 5.638197 0.409534 33 1 0 6.007576 8.813855 2.438678 34 1 0 0.825962 6.470191 4.700503 35 1 0 -0.477028 10.446117 4.570774 36 1 0 3.689894 8.376064 6.689438 37 1 0 0.405180 4.750907 9.331421 38 1 0 0.122596 5.476845 11.442802 39 1 0 -0.487295 6.433504 13.626293 40 1 0 1.103932 10.240050 12.411314 41 1 0 1.708161 9.272579 10.205381 42 1 0 5.317386 8.152109 4.821925 43 1 0 5.576963 6.395806 4.960052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827031 4.932160 4.195608 0.000000 5 H 3.701986 5.067635 4.278315 0.977931 0.000000 6 N 7.610770 7.028007 3.892605 4.851447 4.161980 7 N 5.593669 5.966545 3.876385 2.772021 1.974457 8 N 5.646380 6.180017 2.862186 2.969950 2.553728 9 N 2.567174 5.635015 5.382720 4.192956 5.145284 10 N 9.353319 11.743315 12.354611 11.737283 12.702328 11 C 6.847365 6.495163 4.322604 4.049417 3.206578 12 C 6.915332 6.811088 2.892420 4.277678 3.810846 13 C 4.690871 6.139950 2.742674 2.421592 2.516694 14 C 3.350319 4.911970 2.962613 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480043 2.915573 16 C 3.529953 2.338313 3.595452 2.806034 3.125336 17 C 4.630918 1.341323 3.983327 4.131397 4.341497 18 C 5.560863 2.407732 3.567461 5.047874 5.299868 19 C 5.762689 3.569359 2.346561 4.838796 5.070183 20 C 5.092037 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862825 3.273877 2.399984 3.205472 22 C 1.743887 5.000963 4.696146 2.898168 3.850846 23 C 1.714327 5.957932 7.077761 4.493883 5.399868 24 C 2.543478 6.139347 6.694449 4.927459 5.886308 25 C 3.989182 7.168924 7.759408 6.383228 7.345737 26 C 4.701613 8.069826 9.094844 7.342856 8.292088 27 C 6.077725 9.154680 10.147697 8.678327 9.634428 28 C 6.764318 9.432964 10.042270 9.152676 10.117328 29 C 6.301565 8.686984 8.858997 8.413572 9.368923 30 C 4.985121 7.535806 7.637066 7.028449 7.982465 31 C 8.197997 10.696632 11.307993 10.583767 11.548715 32 H 7.359641 6.751382 5.281394 4.629674 3.694523 33 H 7.416772 7.309832 2.677522 4.962927 4.650999 34 H 2.934859 2.588973 4.471177 2.437633 2.760689 35 H 6.167521 2.684421 4.499447 6.011996 6.316088 36 H 3.746197 5.607773 3.092456 3.329522 4.066192 37 H 2.445132 6.539956 8.106525 5.261959 6.109952 38 H 4.422997 8.097104 9.421676 7.191097 8.108105 39 H 6.776183 9.930890 11.161858 9.469987 10.413547 40 H 7.129302 9.154546 9.010581 9.037039 9.975301 41 H 4.921203 7.096648 6.714312 6.584923 7.511489 42 H 5.274712 6.512137 2.259936 3.356485 3.552072 43 H 4.719454 6.961878 3.799333 2.588715 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186095 6.617656 6.142445 0.000000 10 N 15.687053 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198746 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896502 12.341245 14 C 4.488261 2.868857 2.438501 3.775516 11.377231 15 C 4.922481 3.706752 3.268940 3.606732 10.989354 16 C 5.563654 4.201024 4.199686 4.019382 11.130739 17 C 6.142132 5.139985 5.125371 4.814796 11.369277 18 C 6.390263 5.798580 5.483513 5.080218 11.231862 19 C 5.600092 5.264705 4.682386 5.041996 11.461954 20 C 4.699386 4.181913 3.470501 4.539571 11.508140 21 C 5.779415 4.328927 3.756696 2.409663 9.955123 22 C 7.087365 5.392622 5.042709 1.300336 8.874979 23 C 9.194311 7.252237 7.177298 2.307995 7.766163 24 C 9.303935 7.563775 7.249464 1.377726 6.863548 25 C 10.631862 8.976232 8.576401 2.459623 5.388563 26 C 11.808858 10.034548 9.739287 3.741035 4.831527 27 C 13.044152 11.337001 10.975072 4.879659 3.508947 28 C 13.218378 11.684899 11.179538 5.072718 2.596034 29 C 12.188293 10.800516 10.192093 4.226245 3.509627 30 C 10.859833 9.426205 8.851237 2.840474 4.833159 31 C 14.580456 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895701 4.210874 4.476897 4.112620 11.214891 35 H 7.432483 6.882890 6.562953 5.482150 10.940691 36 H 6.022577 4.875164 4.031634 2.566612 9.718060 37 H 10.053617 8.029476 8.069646 3.351218 7.730194 38 H 11.847454 9.944730 9.784551 4.095367 5.635198 39 H 13.955352 12.176186 11.878805 5.845188 3.487826 40 H 12.509888 11.279380 10.571327 4.860799 3.489041 41 H 10.082466 8.799904 8.125103 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126529 43 H 4.146898 2.792819 2.085988 5.114039 12.434279 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621687 1.516433 0.000000 15 C 4.643450 4.124106 2.680859 1.558253 0.000000 16 C 5.044066 5.059069 3.892164 2.586814 1.482898 17 C 5.750025 5.746704 4.983453 3.820583 2.455484 18 C 6.301511 5.866994 5.296093 4.364251 2.818223 19 C 5.736766 4.917233 4.478466 3.862046 2.419304 20 C 4.803520 3.856167 3.151696 2.664491 1.473072 21 C 5.478318 4.791878 2.596580 1.470828 1.576190 22 C 6.614620 6.176439 3.879822 2.616659 2.672786 23 C 8.507771 8.405662 6.081318 4.784641 4.870084 24 C 8.801035 8.378532 6.032530 4.829448 4.728084 25 C 10.201202 9.648700 7.309961 6.184377 5.971429 26 C 11.284956 10.869573 8.486998 7.328475 7.192493 27 C 12.578097 12.062115 9.691731 8.580186 8.371475 28 C 12.888237 12.166323 9.869887 8.845985 8.515241 29 C 11.961653 11.098212 8.886982 7.934164 7.522598 30 C 10.595877 9.793555 7.559033 6.563245 6.187769 31 C 14.288077 13.505551 11.231971 10.244191 9.878068 32 H 1.080307 3.136551 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873389 4.068337 4.438789 34 H 5.145192 5.494981 4.171291 2.767289 2.225221 35 H 7.367423 6.915522 6.323493 5.352825 3.797248 36 H 5.947503 4.884284 2.758834 2.182964 2.210341 37 H 9.279945 9.328797 7.024324 5.724130 5.842191 38 H 11.210742 10.982414 8.583633 7.380113 7.363785 39 H 13.430768 13.001966 10.606500 9.474499 9.311893 40 H 12.393080 11.380200 9.274826 8.418430 7.924790 41 H 9.920186 8.982590 6.848587 5.939018 5.479301 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899540 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731683 4.056139 3.629445 2.650219 22 C 3.091380 4.136463 4.653195 4.583654 3.877043 23 C 4.717549 5.571832 6.311931 6.615658 6.136518 24 C 4.830136 5.572420 6.004038 6.184099 5.776660 25 C 6.089666 6.658305 6.901694 7.105783 6.845828 26 C 7.166562 7.723516 8.080953 8.394277 8.152855 27 C 8.374539 8.828575 9.053179 9.367114 9.217001 28 C 8.649918 9.005312 9.004071 9.227836 9.162665 29 C 7.792778 8.121718 7.972620 8.082312 8.030876 30 C 6.479056 6.906807 6.853419 6.937759 6.789125 31 C 10.016985 10.301055 10.216706 10.444772 10.447318 32 H 5.567980 6.196289 6.874491 6.464331 5.641578 33 H 5.546621 6.151520 6.027431 4.908709 3.894616 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373183 3.697772 2.727723 37 H 5.536923 6.333497 7.163368 7.574209 7.140091 38 H 7.219694 7.851033 8.391802 8.768902 8.464184 39 H 9.239491 9.694940 9.991761 10.363427 10.213706 40 H 8.287930 8.528780 8.198501 8.225801 8.250246 41 H 5.925443 6.327763 6.123292 6.072012 5.924709 42 H 4.312700 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305181 7.330626 9.053270 9.468560 10.898856 33 H 5.003992 6.455424 8.789824 8.599760 9.773835 34 H 2.962805 3.063366 4.266272 4.680903 6.028099 35 H 4.866813 5.269607 6.682031 6.286948 6.999421 36 H 1.085497 2.131482 4.486514 3.911612 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840442 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199568 7.344292 43 H 3.083856 4.111746 6.089262 6.130087 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920912 13.241761 13.624805 12.751709 11.375613 33 H 11.052167 12.175074 12.160365 11.019390 9.770333 34 H 6.958716 8.237774 8.685528 7.971878 6.641741 35 H 8.126969 8.983065 8.853418 7.840487 6.847863 36 H 6.263545 7.328264 7.311895 6.226954 4.936433 37 H 2.911917 4.245798 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603054 9.718225 9.743304 8.659615 7.392055 43 H 8.494845 9.710481 9.964013 9.061198 7.747574 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082518 5.538379 6.120273 0.000000 35 H 9.980214 7.909653 7.018561 4.186001 0.000000 36 H 8.631221 6.871820 4.861304 3.973704 5.112445 37 H 6.624392 9.746582 9.767512 4.957660 7.475123 38 H 4.586959 11.773171 11.262455 6.851282 8.501646 39 H 2.673584 14.054983 13.153409 9.021958 9.904726 40 H 2.673909 13.227817 11.204161 8.587533 8.000998 41 H 4.600792 10.747714 8.889155 6.239819 6.156382 42 H 11.051666 5.193964 2.567905 4.797550 6.237049 43 H 11.325496 4.806539 3.519903 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612531 2.250505 0.000000 39 H 8.327209 4.698252 2.460649 0.000000 40 H 6.549924 6.332826 4.958746 4.300927 0.000000 41 H 4.134351 4.786134 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830567 10.684794 8.928131 43 H 3.236237 6.968637 8.521776 10.577352 9.503027 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124390 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327595277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2836. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2836. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1915 11. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000154 -0.000000129 -0.000000910 2 9 -0.000000214 0.000001107 0.000000359 3 9 -0.000000234 0.000001370 0.000000791 4 8 -0.000000117 0.000000916 -0.000000880 5 1 -0.000000039 0.000001269 -0.000001048 6 7 -0.000000444 0.000002692 -0.000000324 7 7 -0.000000150 0.000002077 -0.000000809 8 7 -0.000000291 0.000001787 -0.000000462 9 7 0.000000177 -0.000000704 -0.000000117 10 7 0.000000514 -0.000003872 0.000000854 11 6 -0.000000453 0.000002433 -0.000000714 12 6 -0.000000268 0.000002295 0.000000178 13 6 -0.000000193 0.000001151 -0.000000377 14 6 0.000000040 0.000001119 -0.000000479 15 6 -0.000000165 0.000000632 0.000000126 16 6 -0.000000291 0.000000944 0.000000018 17 6 -0.000000180 0.000001327 0.000000485 18 6 -0.000000281 0.000000818 0.000001207 19 6 -0.000000597 0.000001188 0.000001128 20 6 -0.000000192 0.000001161 0.000000609 21 6 -0.000000172 0.000000262 0.000000122 22 6 0.000000214 -0.000000152 -0.000000267 23 6 0.000000281 -0.000000980 -0.000000768 24 6 0.000000181 -0.000001111 -0.000000360 25 6 0.000000290 -0.000001678 0.000000031 26 6 0.000000338 -0.000002123 -0.000000308 27 6 0.000000480 -0.000002638 -0.000000098 28 6 0.000000389 -0.000002853 0.000000425 29 6 0.000000266 -0.000002336 0.000000849 30 6 0.000000262 -0.000001781 0.000000523 31 6 0.000000432 -0.000003229 0.000000838 32 1 -0.000000330 0.000002902 -0.000001033 33 1 -0.000000384 0.000002186 0.000000230 34 1 -0.000000075 0.000000833 -0.000000379 35 1 -0.000000260 0.000000867 0.000001373 36 1 -0.000000066 0.000000213 0.000000184 37 1 0.000000300 -0.000001153 -0.000001105 38 1 0.000000397 -0.000002068 -0.000000768 39 1 0.000000513 -0.000003042 -0.000000326 40 1 0.000000247 -0.000002400 0.000001198 41 1 0.000000134 -0.000001411 0.000000754 42 1 -0.000000148 0.000001085 0.000000009 43 1 -0.000000067 0.000001028 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001124 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 0.000000048 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 78 DE= -4.59D-11 DEPred=-2.31D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00196 0.00254 0.00556 0.00823 Eigenvalues --- 0.01129 0.01488 0.01587 0.01709 0.01745 Eigenvalues --- 0.01810 0.01894 0.01916 0.01981 0.02099 Eigenvalues --- 0.02125 0.02139 0.02147 0.02163 0.02191 Eigenvalues --- 0.02202 0.02220 0.02242 0.02263 0.02395 Eigenvalues --- 0.02476 0.02538 0.02555 0.02611 0.02624 Eigenvalues --- 0.03133 0.03594 0.04758 0.05320 0.05623 Eigenvalues --- 0.05834 0.05985 0.06718 0.06830 0.07421 Eigenvalues --- 0.07871 0.08333 0.09115 0.10388 0.12140 Eigenvalues --- 0.12939 0.14010 0.15500 0.15840 0.15892 Eigenvalues --- 0.15982 0.15996 0.15999 0.16009 0.16082 Eigenvalues --- 0.16403 0.16859 0.18026 0.19564 0.20983 Eigenvalues --- 0.21979 0.22314 0.22771 0.22832 0.23760 Eigenvalues --- 0.23978 0.24314 0.24367 0.24647 0.24999 Eigenvalues --- 0.25160 0.25766 0.26267 0.27382 0.28678 Eigenvalues --- 0.29419 0.29626 0.30979 0.31490 0.32524 Eigenvalues --- 0.32860 0.33320 0.34316 0.34708 0.34929 Eigenvalues --- 0.35036 0.35086 0.35255 0.35287 0.35387 Eigenvalues --- 0.35425 0.35449 0.35551 0.35765 0.35962 Eigenvalues --- 0.36105 0.36274 0.37822 0.39720 0.41862 Eigenvalues --- 0.42508 0.43639 0.45631 0.45788 0.46326 Eigenvalues --- 0.46396 0.47535 0.48167 0.48667 0.49469 Eigenvalues --- 0.50170 0.51088 0.51676 0.52315 0.52971 Eigenvalues --- 0.54902 0.55323 0.56860 0.58856 0.60324 Eigenvalues --- 0.64400 0.67470 1.29656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.32005469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61007 0.38993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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-0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.866068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612488 5.315362 7.281425 2 9 0 -1.115668 7.945808 3.831370 3 9 0 3.888864 9.618385 3.864488 4 8 0 3.105091 5.629125 4.901135 5 1 0 3.257144 5.388172 3.965629 6 7 0 5.277055 7.434518 0.956564 7 7 0 4.369506 6.034437 2.467809 8 7 0 4.958077 7.079223 3.088883 9 7 0 2.047211 7.544763 8.477738 10 7 0 -0.367755 9.397642 15.460557 11 6 0 4.583839 6.293992 1.190471 12 6 0 5.490526 7.902971 2.173894 13 6 0 4.934248 7.174464 4.540274 14 6 0 3.530662 6.931661 5.060429 15 6 0 2.415904 8.011406 4.920375 16 6 0 1.057802 7.521388 4.582104 17 6 0 0.114241 8.377786 4.147387 18 6 0 0.348412 9.808785 4.259107 19 6 0 1.637507 10.186841 4.203014 20 6 0 2.661781 9.350704 4.358444 21 6 0 3.062557 7.583970 6.292787 22 6 0 2.279401 6.924841 7.358516 23 6 0 0.980509 5.534064 8.859933 24 6 0 1.311180 6.769196 9.346578 25 6 0 0.950137 7.317846 10.667414 26 6 0 0.332465 6.522208 11.641497 27 6 0 -0.010128 7.052476 12.875019 28 6 0 0.268339 8.396468 13.151353 29 6 0 0.890049 9.200417 12.190004 30 6 0 1.226959 8.659692 10.958142 31 6 0 -0.084012 8.951158 14.430552 32 1 0 4.227293 5.638188 0.409536 33 1 0 6.007559 8.813865 2.438670 34 1 0 0.825964 6.470187 4.700502 35 1 0 -0.477030 10.446113 4.570787 36 1 0 3.689894 8.376068 6.689436 37 1 0 0.405187 4.750904 9.331421 38 1 0 0.122568 5.476853 11.442791 39 1 0 -0.487324 6.433513 13.626280 40 1 0 1.103956 10.240044 12.411322 41 1 0 1.708188 9.272571 10.205390 42 1 0 5.317387 8.152113 4.821921 43 1 0 5.576966 6.395811 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278318 0.977931 0.000000 6 N 7.610765 7.028004 3.892605 4.851444 4.161977 7 N 5.593668 5.966554 3.876391 2.772021 1.974456 8 N 5.646378 6.180019 2.862188 2.969949 2.553726 9 N 2.567173 5.635013 5.382719 4.192955 5.145284 10 N 9.353319 11.743304 12.354609 11.737282 12.702327 11 C 6.847361 6.495169 4.322609 4.049415 3.206576 12 C 6.915328 6.811083 2.892417 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672695 3.696246 2.422166 2.480042 2.915575 16 C 3.529952 2.338313 3.595453 2.806035 3.125341 17 C 4.630916 1.341323 3.983327 4.131399 4.341505 18 C 5.560859 2.407732 3.567461 5.047875 5.299875 19 C 5.762686 3.569359 2.346562 4.838796 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273876 2.399984 3.205473 22 C 1.743887 5.000963 4.696145 2.898166 3.850846 23 C 1.714327 5.957929 7.077760 4.493882 5.399867 24 C 2.543477 6.139342 6.694448 4.927458 5.886307 25 C 3.989182 7.168918 7.759407 6.383226 7.345736 26 C 4.701613 8.069808 9.094842 7.342856 8.292088 27 C 6.077725 9.154663 10.147694 8.678326 9.634428 28 C 6.764319 9.432955 10.042268 9.152674 10.117327 29 C 6.301565 8.686985 8.858996 8.413570 9.368922 30 C 4.985121 7.535809 7.637065 7.028447 7.982464 31 C 8.197997 10.696621 11.307991 10.583765 11.548715 32 H 7.359638 6.751391 5.281401 4.629673 3.694522 33 H 7.416768 7.309822 2.677513 4.962924 4.650996 34 H 2.934860 2.588973 4.471177 2.437634 2.760693 35 H 6.167516 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092454 3.329521 4.066193 37 H 2.445132 6.539951 8.106524 5.261957 6.109950 38 H 4.422998 8.097079 9.421674 7.191099 8.108106 39 H 6.776183 9.930867 11.161855 9.469987 10.413547 40 H 7.129302 9.154552 9.010579 9.037036 9.975300 41 H 4.921203 7.096661 6.714312 6.584920 7.511487 42 H 5.274713 6.512139 2.259935 3.356486 3.552071 43 H 4.719453 6.961879 3.799333 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142444 0.000000 10 N 15.687051 14.232509 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896501 12.341246 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922477 3.706757 3.268940 3.606733 10.989352 16 C 5.563649 4.201030 4.199687 4.019382 11.130736 17 C 6.142130 5.139995 5.125373 4.814794 11.369268 18 C 6.390263 5.798591 5.483516 5.080212 11.231849 19 C 5.600093 5.264714 4.682389 5.041993 11.461945 20 C 4.699385 4.181920 3.470503 4.539571 11.508137 21 C 5.779413 4.328929 3.756696 2.409662 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307995 7.766163 24 C 9.303932 7.563775 7.249463 1.377726 6.863548 25 C 10.631860 8.976232 8.576401 2.459623 5.388563 26 C 11.808856 10.034549 9.739289 3.741036 4.831526 27 C 13.044150 11.337002 10.975073 4.879659 3.508947 28 C 13.218376 11.684899 11.179538 5.072718 2.596034 29 C 12.188290 10.800516 10.192091 4.226244 3.509627 30 C 10.859830 9.426205 8.851235 2.840473 4.833158 31 C 14.580453 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332483 14.510512 34 H 5.895695 4.210877 4.476896 4.112623 11.214889 35 H 7.432484 6.882900 6.562955 5.482143 10.940673 36 H 6.022576 4.875166 4.031634 2.566612 9.718060 37 H 10.053612 8.029474 8.069644 3.351218 7.730195 38 H 11.847453 9.944732 9.784555 4.095369 5.635197 39 H 13.955350 12.176188 11.878808 5.845189 3.487826 40 H 12.509885 11.279379 10.571324 4.860798 3.489042 41 H 10.082463 8.799903 8.125099 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126531 43 H 4.146898 2.792816 2.085987 5.114038 12.434281 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124101 2.680859 1.558252 0.000000 16 C 5.044067 5.059063 3.892164 2.586815 1.482898 17 C 5.750031 5.746700 4.983454 3.820583 2.455483 18 C 6.301519 5.866991 5.296093 4.364250 2.818222 19 C 5.736773 4.917230 4.478467 3.862046 2.419303 20 C 4.803525 3.856162 3.151697 2.664490 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176436 3.879821 2.616659 2.672787 23 C 8.507769 8.405658 6.081318 4.784641 4.870083 24 C 8.801033 8.378530 6.032530 4.829447 4.728083 25 C 10.201201 9.648698 7.309962 6.184377 5.971428 26 C 11.284955 10.869572 8.487003 7.328477 7.192490 27 C 12.578096 12.062115 9.691734 8.580187 8.371472 28 C 12.888236 12.166321 9.869887 8.845985 8.515240 29 C 11.961652 11.098208 8.886980 7.934163 7.522599 30 C 10.595876 9.793552 7.559030 6.563243 6.187771 31 C 14.288076 13.505549 11.231972 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877414 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145190 5.494975 4.171292 2.767290 2.225221 35 H 7.367431 6.915518 6.323492 5.352824 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024324 5.724130 5.842190 38 H 11.210741 10.982416 8.583641 7.380116 7.363780 39 H 13.430767 13.001967 10.606506 9.474501 9.311889 40 H 12.393079 11.380195 9.274821 8.418428 7.924792 41 H 9.920185 8.982584 6.848581 5.939015 5.479306 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650218 22 C 3.091381 4.136462 4.653191 4.583652 3.877043 23 C 4.717547 5.571828 6.311925 6.615654 6.136516 24 C 4.830134 5.572415 6.004030 6.184095 5.776659 25 C 6.089664 6.658299 6.901684 7.105777 6.845826 26 C 7.166554 7.723502 8.080936 8.394266 8.152850 27 C 8.374532 8.828560 9.053161 9.367103 9.216995 28 C 8.649915 9.005304 9.004059 9.227828 9.162662 29 C 7.792780 8.121717 7.972617 8.082310 8.030876 30 C 6.479059 6.906808 6.853418 6.937758 6.789126 31 C 10.016981 10.301046 10.216693 10.444763 10.447315 32 H 5.567984 6.196299 6.874503 6.464342 5.641585 33 H 5.546612 6.151510 6.027421 4.908699 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727720 37 H 5.536921 6.333492 7.163361 7.574204 7.140089 38 H 7.219682 7.851013 8.391779 8.768888 8.464178 39 H 9.239481 9.694921 9.991739 10.363412 10.213700 40 H 8.287935 8.528784 8.198502 8.225802 8.250248 41 H 5.925452 6.327773 6.123300 6.072018 5.924713 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721928 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330626 9.053268 9.468559 10.898855 33 H 5.003988 6.455420 8.789821 8.599757 9.773833 34 H 2.962807 3.063369 4.266272 4.680904 6.028099 35 H 4.866808 5.269602 6.682023 6.286938 6.999408 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344294 43 H 3.083855 4.111745 6.089262 6.130087 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920911 13.241760 13.624805 12.751710 11.375614 33 H 11.052167 12.175074 12.160363 11.019385 9.770328 34 H 6.958711 8.237769 8.685527 7.971882 6.641746 35 H 8.126946 8.983042 8.853402 7.840481 6.847860 36 H 6.263548 7.328267 7.311896 6.226952 4.936431 37 H 2.911916 4.245799 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718231 9.743307 8.659614 7.392053 43 H 8.494851 9.710487 9.964014 9.061195 7.747569 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082517 5.538379 6.120264 0.000000 35 H 9.980197 7.909666 7.018551 4.186002 0.000000 36 H 8.631221 6.871821 4.861301 3.973705 5.112438 37 H 6.624394 9.746578 9.767509 4.957660 7.475115 38 H 4.586959 11.773169 11.262458 6.851273 8.501618 39 H 2.673584 14.054980 13.153410 9.021950 9.904697 40 H 2.673908 13.227818 11.204155 8.587540 8.000998 41 H 4.600791 10.747716 8.889148 6.239829 6.156390 42 H 11.051669 5.193964 2.567905 4.797551 6.237049 43 H 11.325497 4.806536 3.519908 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612537 2.250502 0.000000 39 H 8.327213 4.698251 2.460649 0.000000 40 H 6.549920 6.332829 4.958746 4.300927 0.000000 41 H 4.134346 4.786137 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830576 10.684802 8.928127 43 H 3.236238 6.968637 8.521788 10.577362 9.503020 41 42 43 41 H 0.000000 42 H 6.577499 0.000000 43 H 7.124380 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329860929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3028 901. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000146 -0.000000247 -0.000000947 2 9 -0.000000248 0.000001128 0.000000388 3 9 -0.000000374 0.000001400 0.000000723 4 8 -0.000000005 0.000000914 -0.000000894 5 1 -0.000000095 0.000001359 -0.000001032 6 7 -0.000000368 0.000002699 -0.000000265 7 7 -0.000000301 0.000002053 -0.000000832 8 7 -0.000000201 0.000001812 -0.000000395 9 7 0.000000048 -0.000000681 0.000000045 10 7 0.000000505 -0.000003798 0.000000949 11 6 -0.000000286 0.000002661 -0.000000738 12 6 -0.000000363 0.000002156 -0.000000199 13 6 -0.000000123 0.000001173 -0.000000371 14 6 -0.000000138 0.000000757 -0.000000343 15 6 -0.000000166 0.000000954 0.000000146 16 6 -0.000000148 0.000000911 0.000000071 17 6 -0.000000247 0.000001003 0.000000484 18 6 -0.000000330 0.000001061 0.000000994 19 6 -0.000000262 0.000001176 0.000001139 20 6 -0.000000271 0.000001082 0.000000803 21 6 0.000000012 0.000000339 -0.000000077 22 6 0.000000030 -0.000000198 -0.000000284 23 6 0.000000267 -0.000000841 -0.000000802 24 6 0.000000237 -0.000001065 -0.000000252 25 6 0.000000272 -0.000001675 -0.000000041 26 6 0.000000455 -0.000002119 -0.000000410 27 6 0.000000435 -0.000002822 -0.000000096 28 6 0.000000403 -0.000002801 0.000000422 29 6 0.000000326 -0.000002246 0.000000649 30 6 0.000000194 -0.000001857 0.000000468 31 6 0.000000380 -0.000003274 0.000000957 32 1 -0.000000347 0.000002902 -0.000000963 33 1 -0.000000367 0.000002110 0.000000267 34 1 -0.000000087 0.000000872 -0.000000387 35 1 -0.000000350 0.000000849 0.000001411 36 1 -0.000000058 0.000000185 0.000000244 37 1 0.000000344 -0.000001128 -0.000001093 38 1 0.000000463 -0.000002045 -0.000000744 39 1 0.000000549 -0.000003031 -0.000000268 40 1 0.000000209 -0.000002391 0.000001224 41 1 0.000000106 -0.000001439 0.000000758 42 1 -0.000000196 0.000001073 0.000000026 43 1 -0.000000052 0.000001028 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 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 0.000000235 RMS 0.000000049 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 79 DE= 5.96D-11 DEPred=-8.87D-12 R=-6.72D+00 Trust test=-6.72D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00197 0.00241 0.00571 0.00762 Eigenvalues --- 0.01219 0.01474 0.01581 0.01720 0.01733 Eigenvalues --- 0.01812 0.01887 0.01906 0.01969 0.02098 Eigenvalues --- 0.02126 0.02138 0.02146 0.02163 0.02190 Eigenvalues --- 0.02201 0.02220 0.02244 0.02266 0.02388 Eigenvalues --- 0.02462 0.02535 0.02561 0.02610 0.02618 Eigenvalues --- 0.03108 0.03616 0.04659 0.05293 0.05633 Eigenvalues --- 0.05869 0.05950 0.06694 0.07067 0.07397 Eigenvalues --- 0.07920 0.08392 0.09101 0.10071 0.12017 Eigenvalues --- 0.12908 0.13985 0.15489 0.15841 0.15932 Eigenvalues --- 0.15980 0.15995 0.16004 0.16022 0.16087 Eigenvalues --- 0.16364 0.16905 0.18033 0.19576 0.20982 Eigenvalues --- 0.21994 0.22325 0.22795 0.22924 0.23771 Eigenvalues --- 0.23946 0.24315 0.24403 0.24647 0.25000 Eigenvalues --- 0.25154 0.25755 0.26267 0.27424 0.28775 Eigenvalues --- 0.29738 0.30143 0.31094 0.31738 0.32502 Eigenvalues --- 0.33283 0.33382 0.34338 0.34716 0.34925 Eigenvalues --- 0.35087 0.35194 0.35270 0.35308 0.35400 Eigenvalues --- 0.35441 0.35492 0.35563 0.35785 0.35977 Eigenvalues --- 0.36108 0.36818 0.38154 0.39853 0.41943 Eigenvalues --- 0.42509 0.43603 0.45413 0.45781 0.46241 Eigenvalues --- 0.46447 0.47709 0.48077 0.48499 0.49300 Eigenvalues --- 0.50483 0.51156 0.52026 0.52354 0.53764 Eigenvalues --- 0.55002 0.55705 0.56907 0.58888 0.60537 Eigenvalues --- 0.64402 0.68706 1.29838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.20807900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40598 0.59402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 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-0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.791174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612489 5.315360 7.281426 2 9 0 -1.115666 7.945810 3.831368 3 9 0 3.888868 9.618383 3.864492 4 8 0 3.105089 5.629124 4.901134 5 1 0 3.257138 5.388173 3.965628 6 7 0 5.277057 7.434519 0.956564 7 7 0 4.369497 6.034443 2.467806 8 7 0 4.958076 7.079223 3.088883 9 7 0 2.047211 7.544763 8.477738 10 7 0 -0.367757 9.397642 15.460557 11 6 0 4.583831 6.293998 1.190469 12 6 0 5.490531 7.902967 2.173895 13 6 0 4.934248 7.174461 4.540274 14 6 0 3.530662 6.931659 5.060430 15 6 0 2.415906 8.011406 4.920376 16 6 0 1.057803 7.521390 4.582105 17 6 0 0.114244 8.377788 4.147386 18 6 0 0.348415 9.808786 4.259104 19 6 0 1.637511 10.186842 4.203013 20 6 0 2.661784 9.350704 4.358445 21 6 0 3.062558 7.583968 6.292788 22 6 0 2.279402 6.924840 7.358517 23 6 0 0.980509 5.534063 8.859934 24 6 0 1.311180 6.769196 9.346578 25 6 0 0.950137 7.317846 10.667414 26 6 0 0.332474 6.522205 11.641501 27 6 0 -0.010120 7.052473 12.875023 28 6 0 0.268338 8.396468 13.151353 29 6 0 0.890038 9.200420 12.190000 30 6 0 1.226949 8.659695 10.958139 31 6 0 -0.084014 8.951159 14.430552 32 1 0 4.227280 5.638199 0.409533 33 1 0 6.007572 8.813857 2.438674 34 1 0 0.825964 6.470189 4.700504 35 1 0 -0.477027 10.446116 4.570782 36 1 0 3.689897 8.376066 6.689437 37 1 0 0.405187 4.750904 9.331422 38 1 0 0.122586 5.476848 11.442798 39 1 0 -0.487308 6.433508 13.626287 40 1 0 1.103938 10.240049 12.411315 41 1 0 1.708171 9.272576 10.205384 42 1 0 5.317389 8.152109 4.821923 43 1 0 5.576965 6.395805 4.960049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067638 4.278317 0.977931 0.000000 6 N 7.610767 7.028003 3.892605 4.851446 4.161979 7 N 5.593667 5.966543 3.876385 2.772020 1.974456 8 N 5.646378 6.180016 2.862186 2.969949 2.553727 9 N 2.567174 5.635014 5.382717 4.192955 5.145284 10 N 9.353319 11.743305 12.354607 11.737282 12.702327 11 C 6.847362 6.495159 4.322604 4.049416 3.206577 12 C 6.915330 6.811085 2.892419 4.277678 3.810845 13 C 4.690869 6.139950 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915573 16 C 3.529954 2.338312 3.595453 2.806035 3.125338 17 C 4.630919 1.341323 3.983327 4.131398 4.341500 18 C 5.560862 2.407731 3.567461 5.047874 5.299870 19 C 5.762689 3.569359 2.346562 4.838796 5.070184 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205472 22 C 1.743887 5.000964 4.696144 2.898167 3.850846 23 C 1.714327 5.957932 7.077759 4.493882 5.399867 24 C 2.543477 6.139344 6.694447 4.927458 5.886307 25 C 3.989182 7.168919 7.759405 6.383227 7.345736 26 C 4.701613 8.069816 9.094841 7.342856 8.292088 27 C 6.077725 9.154669 10.147693 8.678326 9.634427 28 C 6.764318 9.432957 10.042266 9.152675 10.117327 29 C 6.301565 8.686980 8.858994 8.413571 9.368922 30 C 4.985121 7.535803 7.637063 7.028447 7.982464 31 C 8.197997 10.696623 11.307989 10.583766 11.548715 32 H 7.359638 6.751377 5.281395 4.629673 3.694523 33 H 7.416770 7.309830 2.677522 4.962927 4.650999 34 H 2.934861 2.588973 4.471177 2.437633 2.760690 35 H 6.167521 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092452 3.329521 4.066192 37 H 2.445132 6.539955 8.106523 5.261957 6.109950 38 H 4.422997 8.097093 9.421674 7.191097 8.108105 39 H 6.776183 9.930877 11.161855 9.469986 10.413546 40 H 7.129302 9.154543 9.010577 9.037037 9.975300 41 H 4.921203 7.096649 6.714309 6.584921 7.511487 42 H 5.274712 6.512139 2.259935 3.356485 3.552072 43 H 4.719452 6.961878 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617655 6.142444 0.000000 10 N 15.687051 14.232507 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896502 12.341247 14 C 4.488260 2.868856 2.438500 3.775516 11.377231 15 C 4.922478 3.706750 3.268939 3.606732 10.989351 16 C 5.563650 4.201022 4.199685 4.019381 11.130735 17 C 6.142128 5.139984 5.125370 4.814794 11.369269 18 C 6.390260 5.798579 5.483512 5.080215 11.231852 19 C 5.600090 5.264704 4.682386 5.041994 11.461947 20 C 4.699384 4.181912 3.470500 4.539570 11.508137 21 C 5.779414 4.328926 3.756696 2.409662 9.955122 22 C 7.087363 5.392620 5.042708 1.300335 8.874979 23 C 9.194309 7.252235 7.177297 2.307995 7.766163 24 C 9.303933 7.563773 7.249463 1.377726 6.863548 25 C 10.631860 8.976230 8.576401 2.459623 5.388563 26 C 11.808857 10.034547 9.739288 3.741035 4.831527 27 C 13.044150 11.337000 10.975072 4.879659 3.508947 28 C 13.218376 11.684897 11.179538 5.072718 2.596034 29 C 12.188291 10.800514 10.192092 4.226244 3.509628 30 C 10.859831 9.426203 8.851236 2.840474 4.833159 31 C 14.580454 13.093826 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332486 14.510515 34 H 5.895698 4.210871 4.476896 4.112620 11.214887 35 H 7.432480 6.882888 6.562952 5.482146 10.940678 36 H 6.022576 4.875164 4.031634 2.566613 9.718061 37 H 10.053614 8.029473 8.069644 3.351218 7.730195 38 H 11.847454 9.944729 9.784553 4.095368 5.635198 39 H 13.955350 12.176186 11.878806 5.845189 3.487826 40 H 12.509885 11.279378 10.571326 4.860798 3.489042 41 H 10.082463 8.799901 8.125101 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126532 43 H 4.146898 2.792819 2.085987 5.114040 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621686 1.516433 0.000000 15 C 4.643446 4.124104 2.680859 1.558252 0.000000 16 C 5.044062 5.059067 3.892164 2.586814 1.482898 17 C 5.750022 5.746702 4.983453 3.820583 2.455483 18 C 6.301508 5.866992 5.296092 4.364250 2.818222 19 C 5.736764 4.917231 4.478467 3.862046 2.419304 20 C 4.803518 3.856165 3.151696 2.664491 1.473072 21 C 5.478317 4.791878 2.596580 1.470828 1.576190 22 C 6.614618 6.176438 3.879821 2.616659 2.672787 23 C 8.507769 8.405660 6.081318 4.784641 4.870083 24 C 8.801032 8.378531 6.032530 4.829447 4.728083 25 C 10.201200 9.648700 7.309962 6.184377 5.971428 26 C 11.284954 10.869573 8.487001 7.328476 7.192491 27 C 12.578095 12.062115 9.691733 8.580186 8.371473 28 C 12.888235 12.166323 9.869888 8.845985 8.515239 29 C 11.961650 11.098210 8.886983 7.934163 7.522597 30 C 10.595874 9.793554 7.559033 6.563244 6.187768 31 C 14.288075 13.505550 11.231973 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877413 5.409334 33 H 3.151943 1.080351 2.873389 4.068336 4.438788 34 H 5.145188 5.494979 4.171292 2.767290 2.225221 35 H 7.367420 6.915520 6.323492 5.352825 3.797247 36 H 5.947502 4.884283 2.758835 2.182964 2.210341 37 H 9.279942 9.328795 7.024324 5.724130 5.842190 38 H 11.210740 10.982416 8.583637 7.380114 7.363782 39 H 13.430766 13.001967 10.606504 9.474500 9.311890 40 H 12.393077 11.380198 9.274826 8.418429 7.924789 41 H 9.920183 8.982588 6.848586 5.939017 5.479302 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899540 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091381 4.136464 4.653194 4.583654 3.877043 23 C 4.717548 5.571831 6.311929 6.615657 6.136517 24 C 4.830134 5.572417 6.004034 6.184097 5.776659 25 C 6.089664 6.658300 6.901687 7.105779 6.845826 26 C 7.166557 7.723508 8.080944 8.394271 8.152852 27 C 8.374534 8.828566 9.053169 9.367108 9.216997 28 C 8.649914 9.005305 9.004062 9.227830 9.162662 29 C 7.792776 8.121714 7.972614 8.082308 8.030873 30 C 6.479055 6.906804 6.853415 6.937756 6.789124 31 C 10.016980 10.301047 10.216696 10.444765 10.447315 32 H 5.567976 6.196286 6.874488 6.464329 5.641576 33 H 5.546619 6.151518 6.027429 4.908708 3.894614 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333496 7.163365 7.574207 7.140090 38 H 7.219688 7.851023 8.391791 8.768896 8.464180 39 H 9.239485 9.694930 9.991749 10.363419 10.213702 40 H 8.287928 8.528777 8.198496 8.225798 8.250244 41 H 5.925444 6.327763 6.123291 6.072012 5.924709 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305179 7.330624 9.053267 9.468557 10.898853 33 H 5.003991 6.455424 8.789823 8.599760 9.773835 34 H 2.962807 3.063367 4.266272 4.680902 6.028097 35 H 4.866811 5.269606 6.682029 6.286943 6.999414 36 H 1.085497 2.131483 4.486515 3.911613 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293330 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734008 4.039332 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199570 7.344294 43 H 3.083856 4.111746 6.089262 6.130088 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241758 13.624802 12.751706 11.375610 33 H 11.052169 12.175075 12.160366 11.019390 9.770333 34 H 6.958712 8.237769 8.685525 7.971877 6.641740 35 H 8.126957 8.983052 8.853407 7.840479 6.847858 36 H 6.263547 7.328266 7.311896 6.226954 4.936433 37 H 2.911917 4.245799 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603058 9.718229 9.743307 8.659617 7.392056 43 H 8.494850 9.710486 9.964017 9.061200 7.747575 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082515 5.538374 6.120271 0.000000 35 H 9.980202 7.909650 7.018559 4.186001 0.000000 36 H 8.631222 6.871819 4.861303 3.973705 5.112442 37 H 6.624393 9.746578 9.767511 4.957660 7.475121 38 H 4.586959 11.773168 11.262457 6.851277 8.501633 39 H 2.673584 14.054979 13.153411 9.021953 9.904711 40 H 2.673909 13.227814 11.204160 8.587532 8.000992 41 H 4.600792 10.747711 8.889154 6.239820 6.156381 42 H 11.051669 5.193964 2.567905 4.797551 6.237050 43 H 11.325500 4.806538 3.519905 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612534 2.250504 0.000000 39 H 8.327212 4.698252 2.460649 0.000000 40 H 6.549924 6.332828 4.958746 4.300927 0.000000 41 H 4.134350 4.786135 4.295675 4.958126 2.483392 42 H 2.487268 7.485553 8.830572 10.684799 8.928132 43 H 3.236239 6.968637 8.521783 10.577359 9.503028 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124389 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330559995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2477 2443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000153 -0.000000214 -0.000000921 2 9 -0.000000240 0.000001136 0.000000391 3 9 -0.000000359 0.000001406 0.000000734 4 8 -0.000000030 0.000000911 -0.000000892 5 1 -0.000000081 0.000001342 -0.000001018 6 7 -0.000000419 0.000002758 -0.000000263 7 7 -0.000000173 0.000002004 -0.000000843 8 7 -0.000000203 0.000001825 -0.000000433 9 7 0.000000105 -0.000000680 0.000000023 10 7 0.000000485 -0.000003792 0.000000985 11 6 -0.000000293 0.000002563 -0.000000724 12 6 -0.000000416 0.000002230 -0.000000135 13 6 -0.000000113 0.000001159 -0.000000379 14 6 -0.000000128 0.000000821 -0.000000367 15 6 -0.000000183 0.000000879 0.000000172 16 6 -0.000000130 0.000000923 0.000000038 17 6 -0.000000259 0.000000995 0.000000479 18 6 -0.000000345 0.000001078 0.000001039 19 6 -0.000000243 0.000001130 0.000001150 20 6 -0.000000286 0.000001122 0.000000751 21 6 -0.000000031 0.000000339 -0.000000077 22 6 0.000000053 -0.000000185 -0.000000321 23 6 0.000000245 -0.000000875 -0.000000810 24 6 0.000000219 -0.000001098 -0.000000270 25 6 0.000000288 -0.000001678 -0.000000048 26 6 0.000000369 -0.000002119 -0.000000334 27 6 0.000000423 -0.000002651 -0.000000074 28 6 0.000000386 -0.000002766 0.000000500 29 6 0.000000292 -0.000002353 0.000000797 30 6 0.000000242 -0.000001790 0.000000547 31 6 0.000000468 -0.000003384 0.000000658 32 1 -0.000000327 0.000002890 -0.000000971 33 1 -0.000000401 0.000002122 0.000000256 34 1 -0.000000082 0.000000882 -0.000000393 35 1 -0.000000344 0.000000849 0.000001434 36 1 -0.000000063 0.000000186 0.000000237 37 1 0.000000338 -0.000001133 -0.000001089 38 1 0.000000413 -0.000002049 -0.000000771 39 1 0.000000517 -0.000003015 -0.000000322 40 1 0.000000252 -0.000002431 0.000001216 41 1 0.000000154 -0.000001447 0.000000761 42 1 -0.000000190 0.000001075 0.000000028 43 1 -0.000000062 0.000001033 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 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 0.000000166 RMS 0.000000041 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 80 DE= -4.09D-11 DEPred=-8.79D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00179 0.00221 0.00426 0.00673 Eigenvalues --- 0.01162 0.01424 0.01592 0.01702 0.01742 Eigenvalues --- 0.01785 0.01853 0.01900 0.01937 0.02097 Eigenvalues --- 0.02126 0.02144 0.02158 0.02163 0.02190 Eigenvalues --- 0.02202 0.02224 0.02241 0.02259 0.02390 Eigenvalues --- 0.02464 0.02520 0.02560 0.02579 0.02627 Eigenvalues --- 0.03011 0.03545 0.04466 0.05325 0.05579 Eigenvalues --- 0.05837 0.05968 0.06424 0.06732 0.07448 Eigenvalues --- 0.07803 0.08304 0.09128 0.10322 0.12163 Eigenvalues --- 0.12843 0.13888 0.15431 0.15839 0.15863 Eigenvalues --- 0.15981 0.15993 0.16000 0.16007 0.16092 Eigenvalues --- 0.16373 0.16975 0.17995 0.19566 0.20948 Eigenvalues --- 0.21960 0.22326 0.22653 0.22826 0.23759 Eigenvalues --- 0.23940 0.24281 0.24357 0.24645 0.24999 Eigenvalues --- 0.25175 0.25732 0.26327 0.27238 0.28537 Eigenvalues --- 0.29017 0.29852 0.30992 0.31405 0.32391 Eigenvalues --- 0.32731 0.33380 0.34319 0.34658 0.34918 Eigenvalues --- 0.34991 0.35088 0.35264 0.35286 0.35383 Eigenvalues --- 0.35423 0.35449 0.35554 0.35749 0.35957 Eigenvalues --- 0.36095 0.36155 0.38099 0.39648 0.41839 Eigenvalues --- 0.42508 0.43543 0.45437 0.45776 0.45987 Eigenvalues --- 0.46373 0.47688 0.48090 0.48412 0.49429 Eigenvalues --- 0.50572 0.51220 0.52087 0.52438 0.53359 Eigenvalues --- 0.54930 0.55687 0.56902 0.58915 0.60554 Eigenvalues --- 0.64405 0.67303 1.29504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.90822333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47560 0.52440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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D90 0.01696 -0.00000 -0.00000 -0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 0.00000 -3.12553 D93 3.13508 0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.629264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612478 5.315366 7.281423 2 9 0 -1.115667 7.945806 3.831357 3 9 0 3.888864 9.618384 3.864486 4 8 0 3.105088 5.629126 4.901135 5 1 0 3.257141 5.388173 3.965629 6 7 0 5.277065 7.434516 0.956568 7 7 0 4.369508 6.034438 2.467811 8 7 0 4.958079 7.079223 3.088887 9 7 0 2.047206 7.544765 8.477737 10 7 0 -0.367741 9.397635 15.460566 11 6 0 4.583845 6.293991 1.190474 12 6 0 5.490532 7.902969 2.173898 13 6 0 4.934246 7.174465 4.540277 14 6 0 3.530659 6.931662 5.060430 15 6 0 2.415902 8.011408 4.920373 16 6 0 1.057800 7.521390 4.582100 17 6 0 0.114240 8.377786 4.147377 18 6 0 0.348410 9.808785 4.259093 19 6 0 1.637506 10.186841 4.203005 20 6 0 2.661779 9.350705 4.358440 21 6 0 3.062551 7.583972 6.292786 22 6 0 2.279394 6.924844 7.358515 23 6 0 0.980501 5.534067 8.859932 24 6 0 1.311175 6.769199 9.346577 25 6 0 0.950136 7.317847 10.667415 26 6 0 0.332470 6.522206 11.641500 27 6 0 -0.010120 7.052472 12.875024 28 6 0 0.268345 8.396465 13.151358 29 6 0 0.890048 9.200416 12.190007 30 6 0 1.226954 8.659693 10.958143 31 6 0 -0.084002 8.951153 14.430560 32 1 0 4.227300 5.638187 0.409539 33 1 0 6.007567 8.813862 2.438676 34 1 0 0.825962 6.470189 4.700499 35 1 0 -0.477033 10.446114 4.570768 36 1 0 3.689889 8.376069 6.689437 37 1 0 0.405177 4.750909 9.331419 38 1 0 0.122576 5.476850 11.442795 39 1 0 -0.487310 6.433507 13.626287 40 1 0 1.103954 10.240044 12.411325 41 1 0 1.708179 9.272574 10.205390 42 1 0 5.317383 8.152114 4.821925 43 1 0 5.576963 6.395812 4.960056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067639 4.278316 0.977931 0.000000 6 N 7.610768 7.028005 3.892605 4.851445 4.161978 7 N 5.593669 5.966551 3.876389 2.772021 1.974456 8 N 5.646379 6.180018 2.862187 2.969949 2.553726 9 N 2.567174 5.635020 5.382721 4.192955 5.145284 10 N 9.353319 11.743327 12.354614 11.737282 12.702328 11 C 6.847363 6.495167 4.322608 4.049416 3.206577 12 C 6.915331 6.811085 2.892418 4.277677 3.810844 13 C 4.690871 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480043 2.915575 16 C 3.529951 2.338313 3.595452 2.806034 3.125339 17 C 4.630915 1.341323 3.983327 4.131398 4.341501 18 C 5.560860 2.407732 3.567461 5.047874 5.299872 19 C 5.762687 3.569359 2.346561 4.838796 5.070185 20 C 5.092035 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000965 4.696146 2.898167 3.850847 23 C 1.714327 5.957933 7.077761 4.493883 5.399868 24 C 2.543478 6.139351 6.694450 4.927459 5.886308 25 C 3.989182 7.168931 7.759409 6.383227 7.345737 26 C 4.701613 8.069825 9.094845 7.342856 8.292088 27 C 6.077725 9.154682 10.147698 8.678326 9.634428 28 C 6.764318 9.432974 10.042272 9.152675 10.117328 29 C 6.301565 8.687000 8.859000 8.413571 9.368923 30 C 4.985121 7.535821 7.637069 7.028448 7.982465 31 C 8.197997 10.696643 11.307995 10.583766 11.548715 32 H 7.359640 6.751389 5.281399 4.629674 3.694522 33 H 7.416770 7.309825 2.677516 4.962925 4.650997 34 H 2.934857 2.588973 4.471176 2.437633 2.760692 35 H 6.167518 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607773 3.092456 3.329521 4.066192 37 H 2.445132 6.539956 8.106525 5.261958 6.109951 38 H 4.422997 8.097097 9.421676 7.191097 8.108105 39 H 6.776183 9.930888 11.161859 9.469986 10.413546 40 H 7.129302 9.154567 9.010584 9.037038 9.975301 41 H 4.921203 7.096669 6.714315 6.584921 7.511489 42 H 5.274713 6.512137 2.259935 3.356485 3.552072 43 H 4.719455 6.961878 3.799332 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142444 0.000000 10 N 15.687053 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420323 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896500 12.341242 14 C 4.488260 2.868859 2.438501 3.775516 11.377231 15 C 4.922481 3.706757 3.268941 3.606734 10.989357 16 C 5.563652 4.201030 4.199687 4.019386 11.130745 17 C 6.142131 5.139992 5.125372 4.814800 11.369286 18 C 6.390264 5.798587 5.483515 5.080222 11.231871 19 C 5.600093 5.264711 4.682388 5.041999 11.461961 20 C 4.699387 4.181919 3.470503 4.539573 11.508145 21 C 5.779415 4.328929 3.756697 2.409663 9.955123 22 C 7.087364 5.392623 5.042709 1.300335 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563775 7.249463 1.377726 6.863548 25 C 10.631862 8.976233 8.576400 2.459623 5.388563 26 C 11.808857 10.034549 9.739288 3.741035 4.831527 27 C 13.044151 11.337002 10.975072 4.879659 3.508947 28 C 13.218378 11.684899 11.179537 5.072718 2.596034 29 C 12.188293 10.800516 10.192091 4.226244 3.509628 30 C 10.859833 9.426206 8.851236 2.840474 4.833159 31 C 14.580456 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179657 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895699 4.210878 4.476897 4.112624 11.214897 35 H 7.432484 6.882897 6.562954 5.482154 10.940702 36 H 6.022577 4.875166 4.031634 2.566611 9.718059 37 H 10.053615 8.029476 8.069645 3.351218 7.730195 38 H 11.847454 9.944730 9.784552 4.095368 5.635198 39 H 13.955351 12.176187 11.878806 5.845189 3.487826 40 H 12.509888 11.279381 10.571325 4.860798 3.489042 41 H 10.082466 8.799905 8.125100 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126527 43 H 4.146898 2.792817 2.085987 5.114036 12.434274 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643452 4.124104 2.680859 1.558252 0.000000 16 C 5.044069 5.059066 3.892164 2.586814 1.482898 17 C 5.750030 5.746701 4.983453 3.820583 2.455484 18 C 6.301517 5.866992 5.296093 4.364251 2.818223 19 C 5.736771 4.917231 4.478466 3.862046 2.419304 20 C 4.803525 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596579 1.470828 1.576190 22 C 6.614620 6.176438 3.879821 2.616659 2.672787 23 C 8.507770 8.405660 6.081317 4.784641 4.870083 24 C 8.801035 8.378531 6.032529 4.829447 4.728085 25 C 10.201203 9.648699 7.309960 6.184377 5.971431 26 C 11.284956 10.869572 8.486999 7.328476 7.192493 27 C 12.578097 12.062115 9.691730 8.580186 8.371476 28 C 12.888238 12.166322 9.869884 8.845985 8.515243 29 C 11.961654 11.098210 8.886978 7.934163 7.522602 30 C 10.595878 9.793553 7.559029 6.563244 6.187773 31 C 14.288078 13.505549 11.231968 10.244191 9.878071 32 H 1.080307 3.136552 4.463510 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145193 5.494978 4.171291 2.767289 2.225221 35 H 7.367429 6.915519 6.323493 5.352825 3.797248 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279944 9.328795 7.024324 5.724130 5.842190 38 H 11.210741 10.982415 8.583636 7.380114 7.363783 39 H 13.430768 13.001966 10.606501 9.474500 9.311893 40 H 12.393081 11.380197 9.274820 8.418429 7.924795 41 H 9.920188 8.982587 6.848582 5.939016 5.479308 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650219 22 C 3.091381 4.136465 4.653196 4.583655 3.877044 23 C 4.717549 5.571832 6.311930 6.615658 6.136518 24 C 4.830138 5.572423 6.004040 6.184102 5.776662 25 C 6.089670 6.658310 6.901698 7.105787 6.845831 26 C 7.166561 7.723515 8.080952 8.394277 8.152856 27 C 8.374540 8.828576 9.053180 9.367116 9.217002 28 C 8.649923 9.005319 9.004078 9.227842 9.162669 29 C 7.792786 8.121730 7.972633 8.082322 8.030881 30 C 6.479065 6.906819 6.853432 6.937768 6.789131 31 C 10.016990 10.301063 10.216714 10.444778 10.447323 32 H 5.567985 6.196297 6.874500 6.464339 5.641584 33 H 5.546615 6.151513 6.027424 4.908702 3.894610 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373183 3.697772 2.727722 37 H 5.536922 6.333496 7.163367 7.574208 7.140091 38 H 7.219689 7.851027 8.391795 8.768899 8.464182 39 H 9.239490 9.694938 9.991759 10.363427 10.213706 40 H 8.287941 8.528797 8.198519 8.225814 8.250254 41 H 5.925456 6.327781 6.123311 6.072026 5.924718 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230649 32 H 6.305182 7.330627 9.053270 9.468560 10.898857 33 H 5.003989 6.455422 8.789822 8.599758 9.773833 34 H 2.962806 3.063368 4.266273 4.680906 6.028103 35 H 4.866812 5.269608 6.682030 6.286950 6.999426 36 H 1.085497 2.131482 4.486514 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293330 4.840443 2.722221 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734008 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199568 7.344291 43 H 3.083855 4.111744 6.089261 6.130085 7.404838 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624807 12.751712 11.375616 33 H 11.052166 12.175073 12.160363 11.019386 9.770330 34 H 6.958717 8.237775 8.685533 7.971887 6.641749 35 H 8.126967 8.983066 8.853426 7.840502 6.847878 36 H 6.263546 7.328265 7.311895 6.226952 4.936431 37 H 2.911916 4.245798 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718226 9.743303 8.659611 7.392051 43 H 8.494845 9.710480 9.964008 9.061190 7.747567 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082524 5.538382 6.120267 0.000000 35 H 9.980224 7.909662 7.018554 4.186001 0.000000 36 H 8.631220 6.871821 4.861302 3.973705 5.112444 37 H 6.624393 9.746581 9.767510 4.957661 7.475122 38 H 4.586959 11.773170 11.262456 6.851279 8.501638 39 H 2.673584 14.054982 13.153408 9.021958 9.904723 40 H 2.673909 13.227821 11.204157 8.587544 8.001019 41 H 4.600792 10.747718 8.889150 6.239831 6.156403 42 H 11.051664 5.193964 2.567905 4.797550 6.237049 43 H 11.325490 4.806537 3.519906 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612534 2.250502 0.000000 39 H 8.327211 4.698251 2.460649 0.000000 40 H 6.549921 6.332828 4.958746 4.300927 0.000000 41 H 4.134347 4.786135 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830570 10.684796 8.928126 43 H 3.236236 6.968636 8.521780 10.577353 9.503017 41 42 43 41 H 0.000000 42 H 6.577498 0.000000 43 H 7.124379 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325965545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2308 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000215 -0.000000144 -0.000000911 2 9 -0.000000311 0.000001109 0.000000382 3 9 -0.000000352 0.000001395 0.000000798 4 8 -0.000000053 0.000000889 -0.000000849 5 1 -0.000000077 0.000001297 -0.000001067 6 7 -0.000000468 0.000002690 -0.000000272 7 7 -0.000000287 0.000002070 -0.000000799 8 7 -0.000000219 0.000001760 -0.000000424 9 7 0.000000112 -0.000000686 -0.000000032 10 7 0.000000457 -0.000003802 0.000000925 11 6 -0.000000348 0.000002606 -0.000000776 12 6 -0.000000250 0.000002190 -0.000000001 13 6 -0.000000163 0.000001165 -0.000000326 14 6 -0.000000036 0.000001051 -0.000000434 15 6 -0.000000276 0.000000768 0.000000021 16 6 -0.000000113 0.000000895 0.000000057 17 6 -0.000000149 0.000001177 0.000000499 18 6 -0.000000370 0.000000857 0.000001127 19 6 -0.000000302 0.000001253 0.000001173 20 6 -0.000000205 0.000001074 0.000000639 21 6 -0.000000078 0.000000264 0.000000101 22 6 0.000000111 -0.000000200 -0.000000355 23 6 0.000000269 -0.000000928 -0.000000771 24 6 0.000000205 -0.000001092 -0.000000335 25 6 0.000000302 -0.000001663 -0.000000008 26 6 0.000000376 -0.000002117 -0.000000264 27 6 0.000000508 -0.000002521 -0.000000067 28 6 0.000000357 -0.000002753 0.000000537 29 6 0.000000163 -0.000002434 0.000000915 30 6 0.000000234 -0.000001768 0.000000552 31 6 0.000000532 -0.000003409 0.000000553 32 1 -0.000000368 0.000002929 -0.000001001 33 1 -0.000000373 0.000002137 0.000000231 34 1 -0.000000088 0.000000890 -0.000000382 35 1 -0.000000318 0.000000890 0.000001404 36 1 -0.000000067 0.000000197 0.000000188 37 1 0.000000321 -0.000001162 -0.000001100 38 1 0.000000435 -0.000002086 -0.000000767 39 1 0.000000545 -0.000003035 -0.000000330 40 1 0.000000214 -0.000002424 0.000001176 41 1 0.000000130 -0.000001421 0.000000730 42 1 -0.000000158 0.000001082 0.000000009 43 1 -0.000000058 0.000001009 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003802 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 0.000000259 RMS 0.000000059 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 81 DE= 1.09D-11 DEPred=-5.63D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00050 0.00117 0.00230 0.00572 0.00717 Eigenvalues --- 0.01242 0.01418 0.01587 0.01712 0.01730 Eigenvalues --- 0.01816 0.01867 0.01919 0.01934 0.02098 Eigenvalues --- 0.02126 0.02140 0.02148 0.02164 0.02191 Eigenvalues --- 0.02200 0.02213 0.02228 0.02264 0.02387 Eigenvalues --- 0.02407 0.02510 0.02545 0.02574 0.02609 Eigenvalues --- 0.03087 0.03663 0.04414 0.05247 0.05550 Eigenvalues --- 0.05837 0.05955 0.06623 0.06934 0.07367 Eigenvalues --- 0.07887 0.08362 0.09083 0.09953 0.12048 Eigenvalues --- 0.12940 0.13918 0.15518 0.15852 0.15907 Eigenvalues --- 0.15978 0.15997 0.16003 0.16019 0.16089 Eigenvalues --- 0.16346 0.16953 0.17960 0.19462 0.20906 Eigenvalues --- 0.22006 0.22244 0.22822 0.22953 0.23836 Eigenvalues --- 0.23942 0.24325 0.24446 0.24627 0.24999 Eigenvalues --- 0.25154 0.25714 0.26240 0.27414 0.28777 Eigenvalues --- 0.29675 0.29718 0.31189 0.31704 0.32287 Eigenvalues --- 0.32644 0.33338 0.34320 0.34666 0.34873 Eigenvalues --- 0.35080 0.35110 0.35260 0.35285 0.35401 Eigenvalues --- 0.35437 0.35463 0.35552 0.35775 0.35974 Eigenvalues --- 0.36063 0.36335 0.38166 0.39781 0.41855 Eigenvalues --- 0.42511 0.43654 0.44909 0.45784 0.46266 Eigenvalues --- 0.46496 0.47764 0.48228 0.48691 0.49276 Eigenvalues --- 0.50550 0.51074 0.51944 0.52373 0.53649 Eigenvalues --- 0.54937 0.55565 0.56814 0.58856 0.60268 Eigenvalues --- 0.64398 0.67553 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.58781147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68509 0.31491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000034 0.000004 NO Predicted change in Energy=-2.537562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612531 5.315342 7.281439 2 9 0 -1.115670 7.945812 3.831423 3 9 0 3.888865 9.618377 3.864481 4 8 0 3.105100 5.629117 4.901132 5 1 0 3.257133 5.388172 3.965622 6 7 0 5.277045 7.434529 0.956550 7 7 0 4.369463 6.034462 2.467789 8 7 0 4.958070 7.079225 3.088869 9 7 0 2.047229 7.544755 8.477740 10 7 0 -0.367814 9.397668 15.460524 11 6 0 4.583796 6.294021 1.190452 12 6 0 5.490537 7.902964 2.173883 13 6 0 4.934255 7.174456 4.540261 14 6 0 3.530673 6.931651 5.060427 15 6 0 2.415916 8.011399 4.920386 16 6 0 1.057809 7.521386 4.582130 17 6 0 0.114244 8.377787 4.147427 18 6 0 0.348419 9.808785 4.259149 19 6 0 1.637514 10.186837 4.203042 20 6 0 2.661789 9.350698 4.358454 21 6 0 3.062579 7.583958 6.292791 22 6 0 2.279429 6.924828 7.358523 23 6 0 0.980544 5.534048 8.859943 24 6 0 1.311201 6.769187 9.346581 25 6 0 0.950143 7.317844 10.667410 26 6 0 0.332463 6.522210 11.641492 27 6 0 -0.010146 7.052485 12.875007 28 6 0 0.268313 8.396480 13.151334 29 6 0 0.890029 9.200425 12.189987 30 6 0 1.226956 8.659693 10.958133 31 6 0 -0.084056 8.951178 14.430525 32 1 0 4.227224 5.638235 0.409514 33 1 0 6.007599 8.813841 2.438665 34 1 0 0.825970 6.470185 4.700527 35 1 0 -0.477018 10.446114 4.570842 36 1 0 3.689922 8.376053 6.689438 37 1 0 0.405226 4.750887 9.331433 38 1 0 0.122572 5.476853 11.442791 39 1 0 -0.487349 6.433525 13.626266 40 1 0 1.103929 10.240054 12.411300 41 1 0 1.708190 9.272569 10.205382 42 1 0 5.317397 8.152104 4.821910 43 1 0 5.576976 6.395800 4.960027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124945 0.000000 3 F 5.947555 5.276735 0.000000 4 O 2.827026 4.932165 4.195609 0.000000 5 H 3.701981 5.067637 4.278312 0.977931 0.000000 6 N 7.610771 7.028023 3.892595 4.851452 4.161986 7 N 5.593660 5.966526 3.876360 2.772017 1.974455 8 N 5.646376 6.180022 2.862178 2.969951 2.553731 9 N 2.567174 5.634983 5.382721 4.192956 5.145282 10 N 9.353319 11.743217 12.354604 11.737285 12.702325 11 C 6.847360 6.495156 4.322580 4.049417 3.206581 12 C 6.915334 6.811112 2.892424 4.277684 3.810853 13 C 4.690865 6.139953 2.742675 2.421592 2.516696 14 C 3.350316 4.911972 2.962614 1.379523 1.912002 15 C 3.672700 3.696247 2.422167 2.480043 2.915569 16 C 3.529960 2.338313 3.595452 2.806038 3.125334 17 C 4.630925 1.341323 3.983326 4.131401 4.341498 18 C 5.560868 2.407732 3.567461 5.047877 5.299868 19 C 5.762692 3.569358 2.346562 4.838797 5.070180 20 C 5.092041 4.064561 1.349584 3.786977 4.026210 21 C 2.868220 4.862822 3.273881 2.399984 3.205471 22 C 1.743887 5.000953 4.696150 2.898167 3.850844 23 C 1.714327 5.957914 7.077763 4.493881 5.399864 24 C 2.543478 6.139309 6.694450 4.927459 5.886305 25 C 3.989182 7.168867 7.759407 6.383228 7.345734 26 C 4.701614 8.069753 9.094842 7.342860 8.292088 27 C 6.077726 9.154595 10.147693 8.678330 9.634428 28 C 6.764319 9.432881 10.042265 9.152677 10.117326 29 C 6.301565 8.686914 8.858993 8.413572 9.368919 30 C 4.985121 7.535749 7.637064 7.028448 7.982461 31 C 8.197997 10.696539 11.307987 10.583768 11.548713 32 H 7.359635 6.751362 5.281365 4.629673 3.694524 33 H 7.416777 7.309871 2.677548 4.962934 4.651008 34 H 2.934867 2.588974 4.471176 2.437636 2.760687 35 H 6.167526 2.684423 4.499447 6.011998 6.316087 36 H 3.746195 5.607768 3.092463 3.329522 4.066192 37 H 2.445132 6.539937 8.106526 5.261955 6.109946 38 H 4.422998 8.097031 9.421676 7.191103 8.108107 39 H 6.776184 9.930798 11.161854 9.469991 10.413547 40 H 7.129302 9.154477 9.010575 9.037037 9.975296 41 H 4.921203 7.096606 6.714310 6.584920 7.511483 42 H 5.274707 6.512139 2.259940 3.356485 3.552075 43 H 4.719446 6.961881 3.799334 2.588714 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617647 6.142446 0.000000 10 N 15.687052 14.232501 13.667408 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816845 15.420311 12 C 1.321707 2.198747 1.341367 7.191890 14.597576 13 C 3.609449 2.431813 1.454708 4.896507 12.341262 14 C 4.488263 2.868848 2.438500 3.775517 11.377234 15 C 4.922482 3.706731 3.268937 3.606723 10.989331 16 C 5.563661 4.201004 4.199687 4.019362 11.130691 17 C 6.142145 5.139965 5.125373 4.814767 11.369199 18 C 6.390275 5.798558 5.483515 5.080186 11.231776 19 C 5.600098 5.264681 4.682384 5.041975 11.461895 20 C 4.699385 4.181888 3.470496 4.539563 11.508112 21 C 5.779416 4.328916 3.756695 2.409663 9.955123 22 C 7.087365 5.392612 5.042708 1.300335 8.874979 23 C 9.194312 7.252229 7.177297 2.307995 7.766163 24 C 9.303935 7.563767 7.249465 1.377726 6.863548 25 C 10.631862 8.976224 8.576404 2.459623 5.388563 26 C 11.808861 10.034545 9.739295 3.741036 4.831526 27 C 13.044154 11.336998 10.975080 4.879660 3.508947 28 C 13.218377 11.684892 11.179543 5.072718 2.596033 29 C 12.188290 10.800505 10.192095 4.226244 3.509627 30 C 10.859830 9.426194 8.851238 2.840473 4.833158 31 C 14.580454 13.093820 12.552307 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572249 16.179635 33 H 2.152411 3.226342 2.129124 7.332499 14.510532 34 H 5.895709 4.210856 4.476898 4.112604 11.214847 35 H 7.432495 6.882868 6.562953 5.482113 10.940582 36 H 6.022577 4.875156 4.031632 2.566616 9.718069 37 H 10.053617 8.029467 8.069644 3.351219 7.730195 38 H 11.847461 9.944731 9.784562 4.095370 5.635197 39 H 13.955356 12.176185 11.878815 5.845190 3.487826 40 H 12.509882 11.279367 10.571327 4.860797 3.489041 41 H 10.082460 8.799889 8.125099 2.466787 5.651721 42 H 3.931608 3.305278 2.069689 4.942465 12.126547 43 H 4.146895 2.792830 2.085988 5.114051 12.434314 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061077 3.621692 1.516433 0.000000 15 C 4.643436 4.124116 2.680857 1.558252 0.000000 16 C 5.044055 5.059085 3.892165 2.586815 1.482898 17 C 5.750015 5.746726 4.983455 3.820584 2.455484 18 C 6.301499 5.867015 5.296093 4.364251 2.818222 19 C 5.736749 4.917250 4.478466 3.862046 2.419302 20 C 4.803501 3.856177 3.151695 2.664491 1.473073 21 C 5.478311 4.791883 2.596579 1.470828 1.576189 22 C 6.614614 6.176443 3.879822 2.616659 2.672784 23 C 8.507766 8.405665 6.081318 4.784640 4.870080 24 C 8.801028 8.378538 6.032535 4.829448 4.728075 25 C 10.201195 9.648707 7.309971 6.184379 5.971415 26 C 11.284952 10.869583 8.487014 7.328479 7.192477 27 C 12.578091 12.062126 9.691748 8.580190 8.371456 28 C 12.888228 12.166331 9.869901 8.845988 8.515221 29 C 11.961641 11.098217 8.886992 7.934164 7.522580 30 C 10.595865 9.793559 7.559040 6.563244 6.187754 31 C 14.288067 13.505559 11.231987 10.244193 9.878046 32 H 1.080307 3.136552 4.463511 4.877407 5.409317 33 H 3.151943 1.080351 2.873388 4.068346 4.438811 34 H 5.145183 5.494995 4.171293 2.767290 2.225221 35 H 7.367411 6.915543 6.323492 5.352824 3.797247 36 H 5.947496 4.884287 2.758834 2.182965 2.210341 37 H 9.279939 9.328799 7.024324 5.724128 5.842187 38 H 11.210742 10.982427 8.583652 7.380119 7.363771 39 H 13.430765 13.001979 10.606520 9.474504 9.311873 40 H 12.393065 11.380203 9.274834 8.418429 7.924771 41 H 9.920172 8.982591 6.848589 5.939015 5.479289 42 H 4.144650 2.665350 1.087161 2.176873 2.906558 43 H 3.899546 3.168850 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636168 3.731679 4.056134 3.629441 2.650219 22 C 3.091374 4.136454 4.653184 4.583647 3.877043 23 C 4.717539 5.571816 6.311915 6.615648 6.136515 24 C 4.830115 5.572387 6.004005 6.184077 5.776651 25 C 6.089635 6.658257 6.901643 7.105749 6.845813 26 C 7.166525 7.723457 8.080892 8.394236 8.152837 27 C 8.374497 8.828507 9.053108 9.367066 9.216978 28 C 8.649876 9.005244 9.003998 9.227786 9.162642 29 C 7.792741 8.121659 7.972555 8.082267 8.030855 30 C 6.479025 6.906758 6.853366 6.937722 6.789109 31 C 10.016938 10.300981 10.216624 10.444716 10.447292 32 H 5.567960 6.196269 6.874468 6.464305 5.641551 33 H 5.546649 6.151556 6.027470 4.908746 3.894644 34 H 1.082955 2.109839 3.401341 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478394 4.387174 4.373176 3.697767 2.727724 37 H 5.536913 6.333481 7.163353 7.574199 7.140088 38 H 7.219657 7.850975 8.391743 8.768864 8.464167 39 H 9.239446 9.694868 9.991685 10.363376 10.213683 40 H 8.287894 8.528722 8.198435 8.225755 8.250224 41 H 5.925420 6.327726 6.123250 6.071982 5.924696 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672539 5.867711 6.283113 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022166 2.507099 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485601 1.400608 31 C 8.831383 7.726925 6.621294 5.705639 4.230648 32 H 6.305171 7.330617 9.053261 9.468548 10.898843 33 H 5.004003 6.455434 8.789832 8.599772 9.773849 34 H 2.962805 3.063362 4.266262 4.680883 6.028071 35 H 4.866805 5.269594 6.682011 6.286908 6.999358 36 H 1.085497 2.131483 4.486515 3.911616 4.944741 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840445 2.722221 2.734422 2.162253 39 H 8.228326 6.868846 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039333 2.676203 2.146871 42 H 2.751451 4.143653 6.478289 6.199574 7.344302 43 H 3.083856 4.111748 6.089266 6.130099 7.404862 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920902 13.241749 13.624789 12.751690 11.375596 33 H 11.052184 12.175092 12.160382 11.019404 9.770346 34 H 6.958682 8.237735 8.685490 7.971846 6.641714 35 H 8.126893 8.982975 8.853325 7.840404 6.847797 36 H 6.263554 7.328274 7.311903 6.226960 4.936437 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718243 9.743320 8.659626 7.392063 43 H 8.494874 9.710514 9.964043 9.061221 7.747591 31 32 33 34 35 31 C 0.000000 32 H 15.038334 0.000000 33 H 13.451091 4.167933 0.000000 34 H 10.082477 5.538362 6.120296 0.000000 35 H 9.980111 7.909630 7.018600 4.186002 0.000000 36 H 8.631229 6.871811 4.861313 3.973704 5.112435 37 H 6.624393 9.746573 9.767520 4.957651 7.475105 38 H 4.586958 11.773165 11.262474 6.851248 8.501573 39 H 2.673584 14.054971 13.153429 9.021916 9.904630 40 H 2.673908 13.227795 11.204174 8.587502 8.000915 41 H 4.600791 10.747695 8.889165 6.239799 6.156329 42 H 11.051684 5.193962 2.567904 4.797551 6.237047 43 H 11.325528 4.806547 3.519890 4.758669 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612542 2.250500 0.000000 39 H 8.327220 4.698250 2.460649 0.000000 40 H 6.549928 6.332829 4.958746 4.300927 0.000000 41 H 4.134352 4.786137 4.295675 4.958126 2.483391 42 H 2.487265 7.485553 8.830586 10.684815 8.928140 43 H 3.236238 6.968639 8.521808 10.577389 9.503047 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124398 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270222 0.0637335 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7342352567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000050 -0.000030 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3334 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000029 -0.000000207 -0.000000929 2 9 -0.000000202 0.000001141 0.000000443 3 9 -0.000000419 0.000001349 0.000000723 4 8 -0.000000142 0.000000915 -0.000000702 5 1 -0.000000069 0.000001322 -0.000001297 6 7 -0.000000394 0.000002627 -0.000000224 7 7 -0.000000002 0.000002000 -0.000000893 8 7 -0.000000121 0.000001906 -0.000000274 9 7 -0.000000037 -0.000000753 -0.000000021 10 7 0.000000519 -0.000003823 0.000000953 11 6 -0.000000387 0.000002711 -0.000000793 12 6 -0.000000552 0.000002129 -0.000000287 13 6 -0.000000205 0.000001144 -0.000000480 14 6 -0.000000100 0.000001236 -0.000000232 15 6 -0.000000344 0.000000625 -0.000000074 16 6 -0.000000065 0.000000975 0.000000079 17 6 -0.000000367 0.000001034 0.000000378 18 6 -0.000000419 0.000000777 0.000000917 19 6 -0.000000079 0.000001408 0.000001045 20 6 -0.000000156 0.000001129 0.000001057 21 6 0.000000191 0.000000232 0.000000153 22 6 -0.000000006 -0.000000107 -0.000000337 23 6 0.000000285 -0.000000752 -0.000000777 24 6 0.000000183 -0.000001080 -0.000000144 25 6 0.000000254 -0.000001682 -0.000000089 26 6 0.000000488 -0.000002035 -0.000000441 27 6 0.000000415 -0.000002795 -0.000000162 28 6 0.000000409 -0.000002823 0.000000460 29 6 0.000000352 -0.000002322 0.000000633 30 6 0.000000177 -0.000001918 0.000000452 31 6 0.000000356 -0.000003205 0.000001007 32 1 -0.000000278 0.000002879 -0.000000987 33 1 -0.000000380 0.000002125 0.000000249 34 1 -0.000000069 0.000000825 -0.000000389 35 1 -0.000000372 0.000000887 0.000001499 36 1 -0.000000022 0.000000223 0.000000221 37 1 0.000000377 -0.000001166 -0.000001042 38 1 0.000000443 -0.000002082 -0.000000767 39 1 0.000000528 -0.000003029 -0.000000260 40 1 0.000000252 -0.000002387 0.000001249 41 1 0.000000160 -0.000001453 0.000000757 42 1 -0.000000180 0.000001044 0.000000042 43 1 -0.000000050 0.000000975 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001126 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 0.000000082 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 82 DE= -1.36D-12 DEPred=-2.54D-11 R= 5.38D-02 Trust test= 5.38D-02 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00060 0.00175 0.00264 0.00552 0.00784 Eigenvalues --- 0.01135 0.01431 0.01570 0.01692 0.01728 Eigenvalues --- 0.01811 0.01896 0.01910 0.01965 0.02099 Eigenvalues --- 0.02118 0.02133 0.02145 0.02164 0.02177 Eigenvalues --- 0.02190 0.02205 0.02226 0.02268 0.02354 Eigenvalues --- 0.02409 0.02528 0.02573 0.02597 0.02626 Eigenvalues --- 0.03102 0.03610 0.04227 0.05266 0.05547 Eigenvalues --- 0.05810 0.05960 0.06579 0.06900 0.07444 Eigenvalues --- 0.07888 0.08284 0.09095 0.10436 0.12103 Eigenvalues --- 0.12863 0.13900 0.15474 0.15818 0.15921 Eigenvalues --- 0.15979 0.15995 0.16001 0.16012 0.16086 Eigenvalues --- 0.16419 0.16899 0.18035 0.19436 0.21011 Eigenvalues --- 0.21987 0.22312 0.22786 0.22816 0.23797 Eigenvalues --- 0.23969 0.24288 0.24363 0.24599 0.25000 Eigenvalues --- 0.25199 0.25818 0.26127 0.27310 0.28479 Eigenvalues --- 0.29292 0.29670 0.30821 0.31657 0.32453 Eigenvalues --- 0.32768 0.33320 0.34290 0.34668 0.34868 Eigenvalues --- 0.35019 0.35100 0.35273 0.35300 0.35398 Eigenvalues --- 0.35426 0.35453 0.35540 0.35769 0.35961 Eigenvalues --- 0.36097 0.36323 0.37833 0.39842 0.41931 Eigenvalues --- 0.42508 0.43251 0.45720 0.45789 0.46133 Eigenvalues --- 0.46383 0.47785 0.47979 0.48255 0.49505 Eigenvalues --- 0.50386 0.50993 0.51589 0.52107 0.53004 Eigenvalues --- 0.54834 0.55442 0.56854 0.58801 0.60401 Eigenvalues --- 0.64392 0.67410 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.00936638D-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= 5.99116091D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 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2.18356 0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13116 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A58 2.11667 -0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 -0.00000 0.00000 -0.00001 -0.00001 3.13852 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12687 0.00000 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-2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02113 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91859 D67 -2.82938 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00001 -0.00001 2.64563 D73 2.73691 -0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12653 -0.00000 0.00000 -0.00002 -0.00002 -0.12655 D76 3.00205 -0.00000 0.00000 -0.00003 -0.00003 3.00202 D77 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0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.784934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612475 5.315368 7.281420 2 9 0 -1.115674 7.945798 3.831357 3 9 0 3.888850 9.618387 3.864473 4 8 0 3.105090 5.629130 4.901133 5 1 0 3.257148 5.388175 3.965629 6 7 0 5.277070 7.434511 0.956568 7 7 0 4.369530 6.034428 2.467817 8 7 0 4.958084 7.079225 3.088889 9 7 0 2.047198 7.544769 8.477734 10 7 0 -0.367726 9.397632 15.460573 11 6 0 4.583866 6.293978 1.190479 12 6 0 5.490528 7.902973 2.173897 13 6 0 4.934244 7.174474 4.540279 14 6 0 3.530656 6.931667 5.060428 15 6 0 2.415897 8.011408 4.920369 16 6 0 1.057796 7.521386 4.582095 17 6 0 0.114233 8.377781 4.147376 18 6 0 0.348399 9.808781 4.259096 19 6 0 1.637494 10.186839 4.203005 20 6 0 2.661771 9.350706 4.358436 21 6 0 3.062545 7.583976 6.292784 22 6 0 2.279388 6.924848 7.358512 23 6 0 0.980500 5.534069 8.859931 24 6 0 1.311171 6.769201 9.346575 25 6 0 0.950134 7.317849 10.667414 26 6 0 0.332447 6.522214 11.641491 27 6 0 -0.010138 7.052478 12.875017 28 6 0 0.268352 8.396463 13.151361 29 6 0 0.890075 9.200409 12.190018 30 6 0 1.226977 8.659687 10.958152 31 6 0 -0.083990 8.951150 14.430565 32 1 0 4.227334 5.638165 0.409546 33 1 0 6.007549 8.813875 2.438672 34 1 0 0.825963 6.470184 4.700489 35 1 0 -0.477044 10.446106 4.570779 36 1 0 3.689880 8.376077 6.689434 37 1 0 0.405183 4.750907 9.331420 38 1 0 0.122533 5.476863 11.442777 39 1 0 -0.487345 6.433518 13.626273 40 1 0 1.104001 10.240030 12.411344 41 1 0 1.708217 9.272563 10.205406 42 1 0 5.317375 8.152127 4.821922 43 1 0 5.576965 6.395828 4.960064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947553 5.276733 0.000000 4 O 2.827033 4.932162 4.195607 0.000000 5 H 3.701989 5.067647 4.278314 0.977931 0.000000 6 N 7.610768 7.028016 3.892605 4.851443 4.161974 7 N 5.593674 5.966578 3.876398 2.772022 1.974457 8 N 5.646381 6.180028 2.862191 2.969948 2.553724 9 N 2.567174 5.635015 5.382727 4.192956 5.145286 10 N 9.353321 11.743334 12.354623 11.737283 12.702330 11 C 6.847366 6.495191 4.322613 4.049415 3.206575 12 C 6.915330 6.811088 2.892415 4.277674 3.810839 13 C 4.690873 6.139953 2.742676 2.421593 2.516692 14 C 3.350321 4.911972 2.962613 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915576 16 C 3.529950 2.338313 3.595450 2.806035 3.125343 17 C 4.630911 1.341323 3.983324 4.131399 4.341508 18 C 5.560854 2.407733 3.567460 5.047875 5.299878 19 C 5.762682 3.569358 2.346561 4.838795 5.070188 20 C 5.092035 4.064563 1.349584 3.786976 4.026218 21 C 2.868221 4.862823 3.273882 2.399985 3.205474 22 C 1.743887 5.000961 4.696151 2.898168 3.850848 23 C 1.714327 5.957930 7.077765 4.493884 5.399870 24 C 2.543478 6.139347 6.694456 4.927460 5.886310 25 C 3.989182 7.168930 7.759416 6.383228 7.345738 26 C 4.701613 8.069810 9.094850 7.342858 8.292091 27 C 6.077725 9.154671 10.147704 8.678328 9.634430 28 C 6.764319 9.432979 10.042280 9.152676 10.117330 29 C 6.301566 8.687019 8.859010 8.413571 9.368924 30 C 4.985122 7.535838 7.637078 7.028447 7.982466 31 C 8.197998 10.696650 11.308005 10.583767 11.548718 32 H 7.359643 6.751422 5.281407 4.629673 3.694521 33 H 7.416767 7.309818 2.677505 4.962921 4.650992 34 H 2.934861 2.588973 4.471173 2.437632 2.760693 35 H 6.167507 2.684424 4.499447 6.011995 6.316096 36 H 3.746198 5.607771 3.092464 3.329522 4.066193 37 H 2.445132 6.539956 8.106529 5.261959 6.109953 38 H 4.422996 8.097068 9.421680 7.191101 8.108108 39 H 6.776183 9.930869 11.161865 9.469989 10.413549 40 H 7.129303 9.154596 9.010596 9.037036 9.975302 41 H 4.921204 7.096701 6.714327 6.584919 7.511489 42 H 5.274715 6.512136 2.259936 3.356486 3.552071 43 H 4.719457 6.961883 3.799334 2.588719 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186096 6.617663 6.142446 0.000000 10 N 15.687055 14.232514 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816857 15.420328 12 C 1.321707 2.198746 1.341367 7.191883 14.597564 13 C 3.609450 2.431812 1.454708 4.896499 12.341237 14 C 4.488260 2.868864 2.438502 3.775516 11.377231 15 C 4.922483 3.706770 3.268945 3.606735 10.989362 16 C 5.563656 4.201047 4.199693 4.019386 11.130755 17 C 6.142141 5.140017 5.125382 4.814796 11.369292 18 C 6.390278 5.798614 5.483526 5.080214 11.231872 19 C 5.600105 5.264734 4.682397 5.041993 11.461963 20 C 4.699394 4.181936 3.470510 4.539573 11.508149 21 C 5.779417 4.328936 3.756699 2.409662 9.955122 22 C 7.087365 5.392629 5.042710 1.300336 8.874980 23 C 9.194310 7.252241 7.177298 2.307994 7.766164 24 C 9.303935 7.563780 7.249464 1.377726 6.863549 25 C 10.631863 8.976237 8.576401 2.459622 5.388564 26 C 11.808859 10.034554 9.739291 3.741036 4.831528 27 C 13.044153 11.337007 10.975074 4.879660 3.508948 28 C 13.218380 11.684904 11.179537 5.072718 2.596034 29 C 12.188294 10.800521 10.192089 4.226243 3.509628 30 C 10.859834 9.426210 8.851234 2.840472 4.833159 31 C 14.580458 13.093833 12.552300 6.477351 1.157915 32 H 2.151289 2.100886 3.128822 8.572269 16.179666 33 H 2.152411 3.226342 2.129124 7.332481 14.510506 34 H 5.895696 4.210888 4.476898 4.112630 11.214912 35 H 7.432500 6.882924 6.562965 5.482139 10.940697 36 H 6.022580 4.875172 4.031637 2.566611 9.718056 37 H 10.053614 8.029479 8.069645 3.351218 7.730197 38 H 11.847456 9.944736 9.784558 4.095370 5.635198 39 H 13.955353 12.176192 11.878809 5.845190 3.487827 40 H 12.509889 11.279384 10.571321 4.860796 3.489041 41 H 10.082467 8.799909 8.125096 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126522 43 H 4.146900 2.792813 2.085987 5.114032 12.434262 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621683 1.516433 0.000000 15 C 4.643461 4.124102 2.680858 1.558251 0.000000 16 C 5.044082 5.059065 3.892165 2.586815 1.482898 17 C 5.750052 5.746704 4.983455 3.820583 2.455484 18 C 6.301542 5.866997 5.296094 4.364250 2.818223 19 C 5.736793 4.917235 4.478466 3.862044 2.419302 20 C 4.803540 3.856165 3.151697 2.664490 1.473073 21 C 5.478324 4.791877 2.596579 1.470829 1.576190 22 C 6.614624 6.176437 3.879821 2.616660 2.672787 23 C 8.507773 8.405659 6.081317 4.784642 4.870084 24 C 8.801039 8.378530 6.032528 4.829448 4.728087 25 C 10.201207 9.648698 7.309958 6.184378 5.971433 26 C 11.284959 10.869573 8.487001 7.328478 7.192492 27 C 12.578101 12.062115 9.691731 8.580188 8.371476 28 C 12.888243 12.166321 9.869881 8.845985 8.515248 29 C 11.961660 11.098206 8.886970 7.934162 7.522610 30 C 10.595883 9.793550 7.559021 6.563242 6.187781 31 C 14.288084 13.505548 11.231964 10.244191 9.878076 32 H 1.080307 3.136551 4.463510 4.877419 5.409354 33 H 3.151942 1.080351 2.873389 4.068330 4.438777 34 H 5.145198 5.494972 4.171291 2.767289 2.225221 35 H 7.367456 6.915525 6.323492 5.352822 3.797246 36 H 5.947508 4.884284 2.758833 2.182964 2.210341 37 H 9.279945 9.328793 7.024323 5.724131 5.842192 38 H 11.210745 10.982418 8.583643 7.380118 7.363779 39 H 13.430772 13.001968 10.606505 9.474502 9.311891 40 H 12.393087 11.380192 9.274808 8.418426 7.924805 41 H 9.920193 8.982582 6.848568 5.939013 5.479319 42 H 4.144652 2.665351 1.087160 2.176872 2.906556 43 H 3.899537 3.168861 1.093435 2.117682 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360379 1.331323 0.000000 21 C 2.636170 3.731681 4.056135 3.629441 2.650218 22 C 3.091381 4.136460 4.653189 4.583649 3.877043 23 C 4.717551 5.571830 6.311925 6.615654 6.136518 24 C 4.830141 5.572420 6.004034 6.184097 5.776662 25 C 6.089674 6.658309 6.901693 7.105783 6.845832 26 C 7.166558 7.723503 8.080936 8.394266 8.152853 27 C 8.374540 8.828568 9.053168 9.367107 9.217000 28 C 8.649931 9.005323 9.004078 9.227842 9.162672 29 C 7.792801 8.121745 7.972644 8.082330 8.030889 30 C 6.479079 6.906833 6.853442 6.937776 6.789138 31 C 10.016999 10.301069 10.216716 10.444780 10.447327 32 H 5.568003 6.196327 6.874534 6.464367 5.641604 33 H 5.546606 6.151506 6.027418 4.908695 3.894601 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303006 2.192453 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373177 3.697767 2.727721 37 H 5.536926 6.333497 7.163364 7.574206 7.140092 38 H 7.219678 7.851004 8.391770 8.768881 8.464176 39 H 9.239485 9.694924 9.991740 10.363414 10.213703 40 H 8.287962 8.528821 8.198540 8.225830 8.250265 41 H 5.925479 6.327807 6.123335 6.072044 5.924730 42 H 4.312698 5.251535 5.268017 4.250252 2.950194 43 H 4.672540 5.867712 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306110 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726927 6.621295 5.705640 4.230649 32 H 6.305189 7.330633 9.053274 9.468566 10.898864 33 H 5.003986 6.455419 8.789819 8.599755 9.773829 34 H 2.962809 3.063372 4.266280 4.680914 6.028113 35 H 4.866804 5.269595 6.682018 6.286937 6.999413 36 H 1.085497 2.131482 4.486513 3.911611 4.944732 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722219 2.734421 2.162253 39 H 8.228325 6.868846 5.067701 4.654369 3.406352 40 H 6.951784 6.156548 5.896937 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676202 2.146870 42 H 2.751452 4.143654 6.478289 6.199568 7.344289 43 H 3.083853 4.111743 6.089260 6.130081 7.404832 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920917 13.241768 13.624816 12.751722 11.375625 33 H 11.052165 12.175071 12.160358 11.019378 9.770322 34 H 6.958719 8.237781 8.685546 7.971906 6.641768 35 H 8.126941 8.983044 8.853419 7.840509 6.847884 36 H 6.263547 7.328266 7.311892 6.226946 4.936424 37 H 2.911914 4.245797 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874568 3.403678 39 H 2.149253 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603060 9.718228 9.743299 8.659602 7.392043 43 H 8.494846 9.710479 9.963999 9.061173 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038363 0.000000 33 H 13.451066 4.167932 0.000000 34 H 10.082539 5.538391 6.120257 0.000000 35 H 9.980219 7.909699 7.018548 4.186002 0.000000 36 H 8.631217 6.871828 4.861300 3.973707 5.112433 37 H 6.624395 9.746584 9.767507 4.957670 7.475114 38 H 4.586959 11.773173 11.262458 6.851273 8.501601 39 H 2.673584 14.054987 13.153409 9.021959 9.904693 40 H 2.673909 13.227832 11.204146 8.587568 8.001039 41 H 4.600792 10.747729 8.889139 6.239857 6.156426 42 H 11.051660 5.193964 2.567904 4.797548 6.237043 43 H 11.325479 4.806534 3.519910 4.758669 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559782 0.000000 38 H 6.612539 2.250496 0.000000 39 H 8.327213 4.698249 2.460649 0.000000 40 H 6.549912 6.332831 4.958746 4.300927 0.000000 41 H 4.134335 4.786139 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830580 10.684801 8.928112 43 H 3.236232 6.968633 8.521790 10.577356 9.502993 41 42 43 41 H 0.000000 42 H 6.577483 0.000000 43 H 7.124355 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270198 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7320725326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000047 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2466 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3205 1151. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000449 0.000000012 -0.000000859 2 9 -0.000000107 0.000001220 0.000000368 3 9 0.000000040 0.000001526 0.000000773 4 8 -0.000000057 0.000000977 -0.000000744 5 1 -0.000000006 0.000001221 -0.000001090 6 7 -0.000000452 0.000002576 0.000000123 7 7 -0.000000577 0.000002150 -0.000000857 8 7 -0.000000163 0.000001760 -0.000000237 9 7 0.000000452 -0.000000762 -0.000000160 10 7 0.000000558 -0.000003925 0.000000844 11 6 -0.000000148 0.000002336 -0.000001006 12 6 -0.000000291 0.000002558 -0.000000144 13 6 0.000000036 0.000001126 -0.000000342 14 6 -0.000000146 0.000000691 -0.000000384 15 6 -0.000000125 0.000001158 0.000000099 16 6 -0.000000019 0.000000845 0.000000086 17 6 -0.000000337 0.000001273 0.000000467 18 6 -0.000000180 0.000000819 0.000001356 19 6 -0.000000538 0.000001120 0.000001269 20 6 -0.000000725 0.000000820 0.000000396 21 6 -0.000000264 0.000000303 -0.000000166 22 6 0.000000134 -0.000000083 -0.000000332 23 6 0.000000082 -0.000001157 -0.000000739 24 6 0.000000166 -0.000001157 -0.000000429 25 6 0.000000278 -0.000001809 0.000000034 26 6 0.000000218 -0.000002144 -0.000000031 27 6 0.000000573 -0.000002801 -0.000000276 28 6 0.000000411 -0.000002728 0.000000598 29 6 0.000000281 -0.000002475 0.000000684 30 6 0.000000293 -0.000001403 0.000000719 31 6 0.000000383 -0.000003212 0.000000614 32 1 -0.000000436 0.000002919 -0.000001003 33 1 -0.000000392 0.000002153 0.000000231 34 1 -0.000000139 0.000000891 -0.000000313 35 1 -0.000000318 0.000000869 0.000001237 36 1 -0.000000118 0.000000144 0.000000209 37 1 0.000000245 -0.000001128 -0.000001101 38 1 0.000000394 -0.000002070 -0.000000776 39 1 0.000000519 -0.000003040 -0.000000322 40 1 0.000000219 -0.000002362 0.000001197 41 1 0.000000085 -0.000001422 0.000000762 42 1 -0.000000096 0.000001130 0.000000000 43 1 -0.000000182 0.000001079 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003925 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000100 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 83 DE= 2.68D-11 DEPred=-2.78D-11 R=-9.63D-01 Trust test=-9.63D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00205 0.00251 0.00576 0.00802 Eigenvalues --- 0.01149 0.01426 0.01573 0.01689 0.01734 Eigenvalues --- 0.01813 0.01894 0.01924 0.01981 0.02099 Eigenvalues --- 0.02124 0.02137 0.02147 0.02164 0.02190 Eigenvalues --- 0.02201 0.02220 0.02241 0.02270 0.02370 Eigenvalues --- 0.02466 0.02514 0.02546 0.02580 0.02617 Eigenvalues --- 0.03124 0.03592 0.04583 0.05306 0.05588 Eigenvalues --- 0.05847 0.05968 0.06660 0.06911 0.07447 Eigenvalues --- 0.07843 0.08376 0.09105 0.10335 0.12096 Eigenvalues --- 0.12992 0.13930 0.15480 0.15838 0.15913 Eigenvalues --- 0.15978 0.15995 0.16003 0.16014 0.16088 Eigenvalues --- 0.16406 0.16909 0.18039 0.19428 0.21048 Eigenvalues --- 0.21988 0.22314 0.22809 0.22863 0.23810 Eigenvalues --- 0.23982 0.24335 0.24389 0.24661 0.24999 Eigenvalues --- 0.25176 0.25800 0.26202 0.27420 0.28687 Eigenvalues --- 0.29585 0.29750 0.31084 0.31616 0.32529 Eigenvalues --- 0.32814 0.33327 0.34316 0.34638 0.34896 Eigenvalues --- 0.35045 0.35104 0.35263 0.35285 0.35392 Eigenvalues --- 0.35431 0.35452 0.35550 0.35764 0.35968 Eigenvalues --- 0.36101 0.36276 0.37976 0.39808 0.41874 Eigenvalues --- 0.42511 0.43644 0.45592 0.45778 0.46210 Eigenvalues --- 0.46357 0.47656 0.48005 0.48362 0.49421 Eigenvalues --- 0.50405 0.51035 0.51716 0.52183 0.52956 Eigenvalues --- 0.54784 0.55475 0.56864 0.58844 0.60392 Eigenvalues --- 0.64412 0.67443 1.29761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.19540187D-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= 5.78409168D-04 Quartic linear search produced a step of -0.77859. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64576 0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87040 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 -0.00000 1.92507 A16 1.88765 0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00003 -2.98795 D22 1.21800 0.00000 0.00003 0.00001 0.00003 1.21803 D23 2.29767 0.00000 0.00003 0.00001 0.00004 2.29771 D24 0.14553 0.00000 0.00003 0.00001 0.00004 0.14557 D25 -1.93168 -0.00000 0.00003 0.00001 0.00004 -1.93164 D26 -0.00528 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D27 -3.13527 -0.00000 -0.00001 0.00000 -0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 -0.00000 0.00000 -0.00314 D29 -3.13758 0.00000 0.00001 -0.00000 0.00000 -3.13758 D30 1.20271 0.00000 0.00001 0.00000 0.00001 1.20272 D31 -1.30147 0.00000 0.00001 0.00001 0.00001 -1.30146 D32 -2.60510 0.00000 0.00001 0.00001 0.00001 -2.60508 D33 -2.97225 0.00000 0.00001 0.00000 0.00001 -2.97224 D34 0.80676 -0.00000 0.00001 0.00001 0.00001 0.80677 D35 -0.49687 -0.00000 0.00001 0.00001 0.00001 -0.49686 D36 -0.86950 0.00000 0.00001 0.00000 0.00001 -0.86949 D37 2.90951 0.00000 0.00001 0.00001 0.00001 2.90952 D38 1.60588 0.00000 0.00001 0.00000 0.00001 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 0.00000 -0.04160 D40 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-0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.025649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612508 5.315348 7.281436 2 9 0 -1.115663 7.945810 3.831387 3 9 0 3.888873 9.618379 3.864497 4 8 0 3.105092 5.629118 4.901132 5 1 0 3.257123 5.388176 3.965620 6 7 0 5.277058 7.434530 0.956559 7 7 0 4.369467 6.034464 2.467793 8 7 0 4.958071 7.079226 3.088876 9 7 0 2.047214 7.544758 8.477738 10 7 0 -0.367779 9.397656 15.460544 11 6 0 4.583806 6.294022 1.190457 12 6 0 5.490544 7.902964 2.173893 13 6 0 4.934251 7.174454 4.540268 14 6 0 3.530667 6.931651 5.060430 15 6 0 2.415912 8.011401 4.920383 16 6 0 1.057808 7.521387 4.582118 17 6 0 0.114248 8.377786 4.147400 18 6 0 0.348422 9.808784 4.259116 19 6 0 1.637518 10.186839 4.203023 20 6 0 2.661790 9.350700 4.358453 21 6 0 3.062569 7.583958 6.292791 22 6 0 2.279412 6.924832 7.358521 23 6 0 0.980523 5.534055 8.859941 24 6 0 1.311186 6.769192 9.346580 25 6 0 0.950136 7.317846 10.667413 26 6 0 0.332478 6.522205 11.641503 27 6 0 -0.010122 7.052477 12.875021 28 6 0 0.268326 8.396475 13.151345 29 6 0 0.890022 9.200427 12.189989 30 6 0 1.226938 8.659698 10.958131 31 6 0 -0.084031 8.951170 14.430541 32 1 0 4.227239 5.638236 0.409517 33 1 0 6.007606 8.813840 2.438678 34 1 0 0.825967 6.470187 4.700519 35 1 0 -0.477020 10.446114 4.570794 36 1 0 3.689912 8.376053 6.689441 37 1 0 0.405204 4.750895 9.331431 38 1 0 0.122599 5.476845 11.442805 39 1 0 -0.487306 6.433512 13.626288 40 1 0 1.103914 10.240058 12.411299 41 1 0 1.708157 9.272578 10.205374 42 1 0 5.317394 8.152099 4.821921 43 1 0 5.576969 6.395795 4.960035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124947 0.000000 3 F 5.947553 5.276738 0.000000 4 O 2.827031 4.932158 4.195608 0.000000 5 H 3.701986 5.067619 4.278311 0.977931 0.000000 6 N 7.610777 7.028009 3.892603 4.851453 4.161988 7 N 5.593667 5.966513 3.876364 2.772019 1.974457 8 N 5.646381 6.180011 2.862179 2.969952 2.553733 9 N 2.567174 5.634999 5.382713 4.192958 5.145283 10 N 9.353319 11.743274 12.354598 11.737287 12.702328 11 C 6.847367 6.495141 4.322588 4.049420 3.206583 12 C 6.915339 6.811100 2.892427 4.277685 3.810854 13 C 4.690869 6.139948 2.742672 2.421592 2.516698 14 C 3.350319 4.911969 2.962612 1.379523 1.912002 15 C 3.672701 3.696246 2.422166 2.480043 2.915565 16 C 3.529960 2.338312 3.595453 2.806034 3.125324 17 C 4.630928 1.341323 3.983328 4.131396 4.341483 18 C 5.560872 2.407731 3.567461 5.047873 5.299855 19 C 5.762697 3.569360 2.346561 4.838797 5.070173 20 C 5.092041 4.064562 1.349584 3.786976 4.026206 21 C 2.868221 4.862825 3.273875 2.399985 3.205470 22 C 1.743887 5.000960 4.696143 2.898169 3.850845 23 C 1.714327 5.957929 7.077758 4.493885 5.399868 24 C 2.543478 6.139331 6.694443 4.927462 5.886307 25 C 3.989182 7.168899 7.759399 6.383230 7.345736 26 C 4.701613 8.069800 9.094836 7.342860 8.292090 27 C 6.077725 9.154648 10.147687 8.678331 9.634429 28 C 6.764318 9.432928 10.042258 9.152679 10.117328 29 C 6.301565 8.686948 8.858985 8.413574 9.368921 30 C 4.985121 7.535774 7.637055 7.028451 7.982463 31 C 8.197997 10.696592 11.307981 10.583770 11.548715 32 H 7.359643 6.751347 5.281374 4.629676 3.694526 33 H 7.416781 7.309861 2.677549 4.962935 4.651009 34 H 2.934864 2.588973 4.471178 2.437632 2.760678 35 H 6.167533 2.684420 4.499447 6.011996 6.316075 36 H 3.746195 5.607774 3.092453 3.329522 4.066192 37 H 2.445132 6.539954 8.106523 5.261960 6.109952 38 H 4.422997 8.097084 9.421670 7.191102 8.108107 39 H 6.776183 9.930859 11.161849 9.469991 10.413549 40 H 7.129302 9.154507 9.010566 9.037041 9.975298 41 H 4.921203 7.096618 6.714299 6.584923 7.511485 42 H 5.274709 6.512137 2.259935 3.356485 3.552075 43 H 4.719452 6.961876 3.799331 2.588714 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186096 6.617650 6.142446 0.000000 10 N 15.687052 14.232503 13.667405 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816847 15.420315 12 C 1.321707 2.198746 1.341367 7.191890 14.597572 13 C 3.609449 2.431813 1.454708 4.896507 12.341255 14 C 4.488265 2.868850 2.438501 3.775517 11.377233 15 C 4.922483 3.706732 3.268936 3.606725 10.989341 16 C 5.563658 4.201000 4.199682 4.019369 11.130716 17 C 6.142133 5.139954 5.125363 4.814782 11.369244 18 C 6.390260 5.798546 5.483504 5.080205 11.231827 19 C 5.600088 5.264674 4.682377 5.041987 11.461928 20 C 4.699384 4.181887 3.470494 4.539563 11.508124 21 C 5.779417 4.328918 3.756695 2.409663 9.955123 22 C 7.087368 5.392616 5.042709 1.300335 8.874979 23 C 9.194317 7.252235 7.177300 2.307995 7.766163 24 C 9.303938 7.563771 7.249466 1.377726 6.863548 25 C 10.631864 8.976227 8.576403 2.459623 5.388564 26 C 11.808862 10.034546 9.739292 3.741035 4.831527 27 C 13.044154 11.336999 10.975076 4.879659 3.508947 28 C 13.218378 11.684894 11.179541 5.072718 2.596034 29 C 12.188291 10.800508 10.192094 4.226244 3.509628 30 C 10.859832 9.426197 8.851238 2.840474 4.833159 31 C 14.580455 13.093822 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572253 16.179643 33 H 2.152411 3.226342 2.129124 7.332497 14.510526 34 H 5.895710 4.210856 4.476896 4.112606 11.214867 35 H 7.432479 6.882856 6.562944 5.482137 10.940651 36 H 6.022577 4.875156 4.031632 2.566615 9.718064 37 H 10.053623 8.029475 8.069648 3.351218 7.730195 38 H 11.847461 9.944731 9.784556 4.095367 5.635198 39 H 13.955356 12.176186 11.878810 5.845189 3.487826 40 H 12.509884 11.279370 10.571327 4.860798 3.489042 41 H 10.082462 8.799893 8.125101 2.466789 5.651722 42 H 3.931610 3.305279 2.069690 4.942463 12.126537 43 H 4.146894 2.792829 2.085988 5.114052 12.434303 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061079 3.621693 1.516433 0.000000 15 C 4.643437 4.124115 2.680858 1.558253 0.000000 16 C 5.044051 5.059080 3.892162 2.586813 1.482898 17 C 5.750002 5.746715 4.983451 3.820582 2.455483 18 C 6.301484 5.867003 5.296091 4.364250 2.818222 19 C 5.736740 4.917241 4.478465 3.862047 2.419304 20 C 4.803501 3.856175 3.151695 2.664491 1.473072 21 C 5.478313 4.791883 2.596580 1.470828 1.576190 22 C 6.614617 6.176445 3.879823 2.616660 2.672785 23 C 8.507772 8.405668 6.081320 4.784642 4.870082 24 C 8.801033 8.378539 6.032535 4.829449 4.728078 25 C 10.201199 9.648706 7.309968 6.184379 5.971420 26 C 11.284955 10.869579 8.487006 7.328477 7.192485 27 C 12.578095 12.062122 9.691739 8.580188 8.371466 28 C 12.888231 12.166328 9.869895 8.845987 8.515229 29 C 11.961644 11.098215 8.886990 7.934164 7.522585 30 C 10.595869 9.793559 7.559040 6.563245 6.187757 31 C 14.288071 13.505556 11.231980 10.244193 9.878056 32 H 1.080307 3.136552 4.463511 4.877410 5.409319 33 H 3.151943 1.080351 2.873388 4.068347 4.438810 34 H 5.145184 5.494994 4.171291 2.767288 2.225221 35 H 7.367395 6.915530 6.323492 5.352826 3.797248 36 H 5.947497 4.884287 2.758834 2.182964 2.210342 37 H 9.279947 9.328803 7.024326 5.724131 5.842191 38 H 11.210744 10.982423 8.583641 7.380115 7.363779 39 H 13.430768 13.001974 10.606509 9.474501 9.311884 40 H 12.393068 11.380202 9.274834 8.418430 7.924776 41 H 9.920175 8.982592 6.848593 5.939017 5.479289 42 H 4.144651 2.665351 1.087160 2.176872 2.906560 43 H 3.899544 3.168850 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365612 1.344560 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731684 4.056141 3.629448 2.650219 22 C 3.091377 4.136461 4.653194 4.583654 3.877042 23 C 4.717546 5.571830 6.311930 6.615658 6.136516 24 C 4.830125 5.572407 6.004026 6.184092 5.776654 25 C 6.089650 6.658284 6.901674 7.105769 6.845818 26 C 7.166546 7.723496 8.080934 8.394263 8.152845 27 C 8.374521 8.828550 9.053154 9.367096 9.216988 28 C 8.649897 9.005283 9.004041 9.227814 9.162650 29 C 7.792755 8.121688 7.972589 8.082289 8.030860 30 C 6.479036 6.906780 6.853393 6.937739 6.789111 31 C 10.016962 10.301024 10.216673 10.444747 10.447302 32 H 5.567957 6.196256 6.874453 6.464297 5.641552 33 H 5.546645 6.151548 6.027460 4.908738 3.894642 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478396 4.387180 4.373186 3.697775 2.727723 37 H 5.536921 6.333496 7.163369 7.574210 7.140091 38 H 7.219681 7.851017 8.391786 8.768892 8.464177 39 H 9.239473 9.694916 9.991737 10.363410 10.213694 40 H 8.287906 8.528748 8.198467 8.225774 8.250228 41 H 5.925423 6.327737 6.123265 6.071991 5.924694 42 H 4.312700 5.251537 5.268021 4.250258 2.950200 43 H 4.672537 5.867707 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230649 32 H 6.305173 7.330622 9.053270 9.468555 10.898849 33 H 5.004003 6.455435 8.789834 8.599771 9.773846 34 H 2.962804 3.063360 4.266266 4.680889 6.028081 35 H 4.866816 5.269608 6.682031 6.286937 6.999399 36 H 1.085497 2.131483 4.486515 3.911615 4.944738 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734008 4.039332 2.676202 2.146871 42 H 2.751451 4.143653 6.478288 6.199571 7.344296 43 H 3.083858 4.111751 6.089268 6.130099 7.404858 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241756 13.624795 12.751696 11.375601 33 H 11.052178 12.175085 12.160376 11.019401 9.770344 34 H 6.958699 8.237754 8.685505 7.971855 6.641720 35 H 8.126947 8.983037 8.853384 7.840451 6.847833 36 H 6.263547 7.328268 7.311899 6.226958 4.936437 37 H 2.911917 4.245798 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603060 9.718231 9.743311 8.659622 7.392060 43 H 8.494862 9.710501 9.964034 9.061218 7.747592 31 32 33 34 35 31 C 0.000000 32 H 15.038341 0.000000 33 H 13.451085 4.167932 0.000000 34 H 10.082495 5.538365 6.120295 0.000000 35 H 9.980176 7.909612 7.018590 4.186001 0.000000 36 H 8.631225 6.871812 4.861311 3.973703 5.112449 37 H 6.624393 9.746583 9.767522 4.957656 7.475126 38 H 4.586959 11.773171 11.262466 6.851268 8.501630 39 H 2.673584 14.054979 13.153420 9.021939 9.904698 40 H 2.673909 13.227800 11.204172 8.587509 8.000958 41 H 4.600792 10.747699 8.889165 6.239798 6.156352 42 H 11.051674 5.193963 2.567906 4.797550 6.237050 43 H 11.325518 4.806545 3.519891 4.758666 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612533 2.250504 0.000000 39 H 8.327212 4.698252 2.460649 0.000000 40 H 6.549929 6.332827 4.958746 4.300927 0.000000 41 H 4.134355 4.786134 4.295675 4.958126 2.483392 42 H 2.487264 7.485552 8.830571 10.684801 8.928138 43 H 3.236240 6.968642 8.521792 10.577372 9.503048 41 42 43 41 H 0.000000 42 H 6.577509 0.000000 43 H 7.124407 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270216 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7335423003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000027 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000022 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2465 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2523 1764. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000143 -0.000000115 -0.000001014 2 9 -0.000000396 0.000001088 0.000000312 3 9 -0.000000373 0.000001380 0.000000802 4 8 -0.000000158 0.000000911 -0.000000953 5 1 0.000000027 0.000001268 -0.000000917 6 7 -0.000000462 0.000002704 -0.000000217 7 7 -0.000000146 0.000001733 -0.000000832 8 7 -0.000000233 0.000001848 -0.000000326 9 7 0.000000257 -0.000000746 0.000000032 10 7 0.000000524 -0.000003841 0.000000904 11 6 -0.000000218 0.000002631 -0.000000726 12 6 -0.000000438 0.000002386 -0.000000224 13 6 -0.000000252 0.000001159 -0.000000242 14 6 -0.000000023 0.000001070 -0.000000507 15 6 -0.000000277 0.000000776 0.000000176 16 6 -0.000000070 0.000000926 0.000000132 17 6 -0.000000039 0.000000994 0.000000552 18 6 -0.000000323 0.000001177 0.000001082 19 6 -0.000000349 0.000001012 0.000001157 20 6 -0.000000170 0.000001123 0.000000626 21 6 -0.000000187 0.000000317 -0.000000031 22 6 0.000000171 -0.000000165 -0.000000343 23 6 0.000000274 -0.000000968 -0.000000751 24 6 0.000000176 -0.000001038 -0.000000332 25 6 0.000000277 -0.000001680 -0.000000008 26 6 0.000000350 -0.000002103 -0.000000352 27 6 0.000000456 -0.000002774 -0.000000110 28 6 0.000000425 -0.000002803 0.000000374 29 6 0.000000322 -0.000002298 0.000000739 30 6 0.000000262 -0.000001808 0.000000558 31 6 0.000000400 -0.000003252 0.000000900 32 1 -0.000000327 0.000002911 -0.000000952 33 1 -0.000000422 0.000002150 0.000000253 34 1 -0.000000087 0.000000932 -0.000000419 35 1 -0.000000337 0.000000883 0.000001414 36 1 -0.000000143 0.000000205 0.000000185 37 1 0.000000318 -0.000001157 -0.000001110 38 1 0.000000394 -0.000002042 -0.000000753 39 1 0.000000514 -0.000003029 -0.000000296 40 1 0.000000239 -0.000002407 0.000001224 41 1 0.000000118 -0.000001422 0.000000767 42 1 -0.000000089 0.000001070 -0.000000020 43 1 -0.000000127 0.000000995 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 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 0.000000263 RMS 0.000000065 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 84 DE= 9.09D-13 DEPred=-1.03D-11 R=-8.87D-02 Trust test=-8.87D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00064 0.00187 0.00356 0.00568 0.00790 Eigenvalues --- 0.01060 0.01374 0.01589 0.01707 0.01730 Eigenvalues --- 0.01805 0.01899 0.01916 0.01973 0.02097 Eigenvalues --- 0.02126 0.02139 0.02146 0.02164 0.02191 Eigenvalues --- 0.02202 0.02222 0.02240 0.02270 0.02393 Eigenvalues --- 0.02456 0.02519 0.02559 0.02570 0.02623 Eigenvalues --- 0.03114 0.03537 0.04732 0.05267 0.05619 Eigenvalues --- 0.05952 0.05993 0.06718 0.06801 0.07462 Eigenvalues --- 0.07786 0.08381 0.09116 0.10508 0.12249 Eigenvalues --- 0.12891 0.14120 0.15464 0.15776 0.15876 Eigenvalues --- 0.15975 0.15993 0.16003 0.16011 0.16081 Eigenvalues --- 0.16389 0.16964 0.18012 0.19398 0.21044 Eigenvalues --- 0.21952 0.22279 0.22625 0.22826 0.23785 Eigenvalues --- 0.23938 0.24311 0.24378 0.24665 0.25001 Eigenvalues --- 0.25178 0.25757 0.26244 0.27457 0.28802 Eigenvalues --- 0.29203 0.29668 0.31080 0.31541 0.32617 Eigenvalues --- 0.32673 0.33311 0.34296 0.34628 0.34899 Eigenvalues --- 0.35020 0.35111 0.35266 0.35280 0.35389 Eigenvalues --- 0.35424 0.35449 0.35553 0.35751 0.35963 Eigenvalues --- 0.36104 0.36208 0.38098 0.39988 0.41933 Eigenvalues --- 0.42512 0.43572 0.45123 0.45774 0.46312 Eigenvalues --- 0.46421 0.47655 0.48061 0.48836 0.49385 Eigenvalues --- 0.50197 0.51157 0.51884 0.52443 0.53215 Eigenvalues --- 0.54833 0.55651 0.56890 0.58896 0.60376 Eigenvalues --- 0.64413 0.67537 1.29592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.09810747D-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= 6.42775515D-04 Quartic linear search produced a step of -0.41447. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 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2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 -0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 -0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.539663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612487 5.315361 7.281427 2 9 0 -1.115661 7.945797 3.831354 3 9 0 3.888871 9.618385 3.864505 4 8 0 3.105092 5.629123 4.901138 5 1 0 3.257138 5.388172 3.965631 6 7 0 5.277052 7.434528 0.956566 7 7 0 4.369493 6.034449 2.467806 8 7 0 4.958074 7.079227 3.088884 9 7 0 2.047213 7.544762 8.477741 10 7 0 -0.367752 9.397643 15.460560 11 6 0 4.583826 6.294006 1.190469 12 6 0 5.490528 7.902974 2.173897 13 6 0 4.934249 7.174462 4.540275 14 6 0 3.530663 6.931658 5.060433 15 6 0 2.415905 8.011405 4.920378 16 6 0 1.057805 7.521385 4.582105 17 6 0 0.114246 8.377779 4.147375 18 6 0 0.348414 9.808778 4.259087 19 6 0 1.637509 10.186838 4.203003 20 6 0 2.661783 9.350702 4.358445 21 6 0 3.062558 7.583968 6.292790 22 6 0 2.279403 6.924840 7.358519 23 6 0 0.980507 5.534064 8.859935 24 6 0 1.311180 6.769196 9.346580 25 6 0 0.950137 7.317847 10.667416 26 6 0 0.332465 6.522208 11.641500 27 6 0 -0.010128 7.052476 12.875021 28 6 0 0.268341 8.396469 13.151355 29 6 0 0.890050 9.200417 12.190006 30 6 0 1.226959 8.659692 10.958144 31 6 0 -0.084010 8.951159 14.430555 32 1 0 4.227273 5.638209 0.409532 33 1 0 6.007569 8.813863 2.438677 34 1 0 0.825966 6.470185 4.700510 35 1 0 -0.477032 10.446107 4.570754 36 1 0 3.689897 8.376065 6.689439 37 1 0 0.405182 4.750906 9.331422 38 1 0 0.122568 5.476853 11.442794 39 1 0 -0.487324 6.433514 13.626283 40 1 0 1.103958 10.240044 12.411324 41 1 0 1.708188 9.272571 10.205392 42 1 0 5.317390 8.152109 4.821926 43 1 0 5.576966 6.395805 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947546 5.276741 0.000000 4 O 2.827029 4.932157 4.195609 0.000000 5 H 3.701984 5.067627 4.278320 0.977931 0.000000 6 N 7.610767 7.027986 3.892607 4.851448 4.161982 7 N 5.593667 5.966525 3.876386 2.772021 1.974458 8 N 5.646379 6.180005 2.862185 2.969950 2.553729 9 N 2.567173 5.635025 5.382709 4.192955 5.145283 10 N 9.353320 11.743324 12.354597 11.737282 12.702326 11 C 6.847362 6.495140 4.322606 4.049418 3.206580 12 C 6.915331 6.811074 2.892420 4.277679 3.810848 13 C 4.690871 6.139946 2.742671 2.421592 2.516694 14 C 3.350318 4.911969 2.962610 1.379523 1.912003 15 C 3.672694 3.696246 2.422165 2.480043 2.915573 16 C 3.529951 2.338312 3.595455 2.806033 3.125333 17 C 4.630919 1.341323 3.983330 4.131395 4.341492 18 C 5.560865 2.407731 3.567462 5.047873 5.299863 19 C 5.762691 3.569360 2.346561 4.838797 5.070181 20 C 5.092035 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862828 3.273868 2.399984 3.205472 22 C 1.743887 5.000970 4.696138 2.898166 3.850845 23 C 1.714327 5.957936 7.077753 4.493882 5.399866 24 C 2.543477 6.139353 6.694439 4.927458 5.886306 25 C 3.989182 7.168931 7.759396 6.383226 7.345735 26 C 4.701613 8.069823 9.094832 7.342856 8.292087 27 C 6.077725 9.154678 10.147684 8.678326 9.634427 28 C 6.764319 9.432973 10.042256 9.152674 10.117326 29 C 6.301565 8.687002 8.858984 8.413570 9.368921 30 C 4.985121 7.535824 7.637053 7.028446 7.982463 31 C 8.197997 10.696640 11.307979 10.583765 11.548714 32 H 7.359639 6.751353 5.281397 4.629675 3.694525 33 H 7.416771 7.309822 2.677522 4.962928 4.651002 34 H 2.934854 2.588973 4.471181 2.437633 2.760688 35 H 6.167528 2.684420 4.499447 6.011997 6.316083 36 H 3.746197 5.607777 3.092442 3.329521 4.066192 37 H 2.445132 6.539957 8.106517 5.261957 6.109949 38 H 4.422998 8.097092 9.421666 7.191098 8.108105 39 H 6.776184 9.930883 11.161845 9.469987 10.413546 40 H 7.129302 9.154570 9.010566 9.037036 9.975298 41 H 4.921203 7.096675 6.714299 6.584920 7.511486 42 H 5.274712 6.512138 2.259931 3.356485 3.552073 43 H 4.719456 6.961873 3.799329 2.588713 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617654 6.142443 0.000000 10 N 15.687048 14.232506 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420317 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488260 2.868855 2.438500 3.775515 11.377231 15 C 4.922475 3.706746 3.268937 3.606732 10.989351 16 C 5.563644 4.201014 4.199680 4.019384 11.130738 17 C 6.142113 5.139968 5.125359 4.814805 11.369283 18 C 6.390241 5.798562 5.483501 5.080229 11.231871 19 C 5.600075 5.264691 4.682377 5.042004 11.461959 20 C 4.699377 4.181904 3.470495 4.539571 11.508138 21 C 5.779412 4.328924 3.756694 2.409663 9.955122 22 C 7.087362 5.392620 5.042707 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307995 7.766163 24 C 9.303932 7.563773 7.249463 1.377726 6.863549 25 C 10.631859 8.976230 8.576400 2.459623 5.388563 26 C 11.808856 10.034548 9.739289 3.741035 4.831527 27 C 13.044149 11.337001 10.975073 4.879659 3.508947 28 C 13.218374 11.684896 11.179537 5.072717 2.596034 29 C 12.188287 10.800512 10.192089 4.226244 3.509628 30 C 10.859828 9.426201 8.851234 2.840473 4.833159 31 C 14.580451 13.093825 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572257 16.179649 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895697 4.210868 4.476894 4.112618 11.214885 35 H 7.432459 6.882872 6.562941 5.482168 10.940708 36 H 6.022573 4.875162 4.031632 2.566613 9.718061 37 H 10.053614 8.029474 8.069645 3.351219 7.730196 38 H 11.847454 9.944731 9.784555 4.095368 5.635198 39 H 13.955350 12.176187 11.878808 5.845189 3.487826 40 H 12.509881 11.279375 10.571322 4.860798 3.489042 41 H 10.082459 8.799898 8.125097 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126530 43 H 4.146897 2.792818 2.085987 5.114043 12.434287 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621686 1.516433 0.000000 15 C 4.643443 4.124102 2.680859 1.558253 0.000000 16 C 5.044054 5.059062 3.892162 2.586813 1.482897 17 C 5.750004 5.746691 4.983449 3.820582 2.455483 18 C 6.301488 5.866979 5.296090 4.364251 2.818222 19 C 5.736748 4.917220 4.478465 3.862048 2.419305 20 C 4.803510 3.856159 3.151696 2.664491 1.473072 21 C 5.478315 4.791876 2.596580 1.470828 1.576190 22 C 6.614617 6.176437 3.879822 2.616659 2.672786 23 C 8.507769 8.405660 6.081319 4.784641 4.870081 24 C 8.801032 8.378531 6.032531 4.829447 4.728082 25 C 10.201199 9.648698 7.309963 6.184377 5.971427 26 C 11.284954 10.869573 8.487004 7.328476 7.192489 27 C 12.578094 12.062115 9.691735 8.580186 8.371471 28 C 12.888233 12.166320 9.869888 8.845985 8.515238 29 C 11.961648 11.098207 8.886980 7.934162 7.522598 30 C 10.595872 9.793551 7.559031 6.563243 6.187769 31 C 14.288073 13.505548 11.231973 10.244191 9.878065 32 H 1.080307 3.136551 4.463510 4.877412 5.409329 33 H 3.151943 1.080351 2.873390 4.068336 4.438787 34 H 5.145186 5.494979 4.171291 2.767289 2.225220 35 H 7.367398 6.915506 6.323492 5.352827 3.797249 36 H 5.947499 4.884281 2.758834 2.182963 2.210341 37 H 9.279942 9.328795 7.024325 5.724130 5.842188 38 H 11.210741 10.982417 8.583642 7.380115 7.363779 39 H 13.430766 13.001967 10.606507 9.474500 9.311888 40 H 12.393073 11.380193 9.274822 8.418427 7.924790 41 H 9.920180 8.982583 6.848582 5.939015 5.479304 42 H 4.144652 2.665352 1.087160 2.176873 2.906562 43 H 3.899539 3.168857 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753982 2.365612 1.344560 0.000000 20 C 2.443188 2.735155 2.360377 1.331323 0.000000 21 C 2.636170 3.731686 4.056144 3.629450 2.650219 22 C 3.091382 4.136470 4.653203 4.583660 3.877043 23 C 4.717547 5.571835 6.311935 6.615661 6.136516 24 C 4.830135 5.572425 6.004046 6.184105 5.776659 25 C 6.089665 6.658311 6.901702 7.105788 6.845826 26 C 7.166556 7.723514 8.080954 8.394277 8.152851 27 C 8.374534 8.828573 9.053181 9.367115 9.216996 28 C 8.649917 9.005318 9.004081 9.227841 9.162663 29 C 7.792782 8.121731 7.972638 8.082323 8.030876 30 C 6.479061 6.906821 6.853438 6.937770 6.789126 31 C 10.016984 10.301061 10.216715 10.444776 10.447316 32 H 5.567966 6.196265 6.874465 6.464311 5.641567 33 H 5.546616 6.151510 6.027419 4.908699 3.894611 34 H 1.082955 2.109839 3.401340 3.836616 3.432872 35 H 3.303007 2.192451 1.088433 2.161885 3.331238 36 H 3.478396 4.387182 4.373189 3.697777 2.727721 37 H 5.536919 6.333498 7.163370 7.574210 7.140088 38 H 7.219683 7.851024 8.391795 8.768898 8.464178 39 H 9.239482 9.694934 9.991758 10.363424 10.213700 40 H 8.287937 8.528799 8.198524 8.225815 8.250248 41 H 5.925454 6.327786 6.123320 6.072030 5.924714 42 H 4.312701 5.251538 5.268022 4.250260 2.950201 43 H 4.672536 5.867705 6.283111 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305177 7.330623 9.053267 9.468556 10.898852 33 H 5.003990 6.455423 8.789823 8.599759 9.773834 34 H 2.962804 3.063364 4.266265 4.680898 6.028094 35 H 4.866821 5.269620 6.682040 6.286962 6.999437 36 H 1.085497 2.131483 4.486516 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722222 2.734421 2.162253 39 H 8.228325 6.868845 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199569 7.344293 43 H 3.083858 4.111748 6.089267 6.130092 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624801 12.751704 11.375608 33 H 11.052168 12.175075 12.160363 11.019385 9.770329 34 H 6.958706 8.237764 8.685522 7.971877 6.641741 35 H 8.126974 8.983073 8.853435 7.840514 6.847891 36 H 6.263548 7.328267 7.311896 6.226953 4.936431 37 H 2.911917 4.245799 5.282115 5.310815 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603059 9.718229 9.743305 8.659613 7.392052 43 H 8.494856 9.710492 9.964020 9.061200 7.747575 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082513 5.538372 6.120272 0.000000 35 H 9.980231 7.909623 7.018549 4.186001 0.000000 36 H 8.631222 6.871816 4.861301 3.973703 5.112455 37 H 6.624394 9.746579 9.767512 4.957653 7.475131 38 H 4.586959 11.773169 11.262459 6.851267 8.501643 39 H 2.673584 14.054979 13.153411 9.021945 9.904727 40 H 2.673909 13.227811 11.204154 8.587535 8.001033 41 H 4.600791 10.747709 8.889148 6.239824 6.156421 42 H 11.051667 5.193964 2.567906 4.797551 6.237054 43 H 11.325503 4.806538 3.519904 4.758665 7.294340 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612537 2.250503 0.000000 39 H 8.327214 4.698252 2.460649 0.000000 40 H 6.549921 6.332829 4.958746 4.300927 0.000000 41 H 4.134346 4.786136 4.295675 4.958126 2.483391 42 H 2.487266 7.485554 8.830575 10.684801 8.928126 43 H 3.236242 6.968641 8.521792 10.577367 9.503026 41 42 43 41 H 0.000000 42 H 6.577498 0.000000 43 H 7.124386 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331977484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000018 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000009 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2516 1770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000065 -0.000000294 -0.000000914 2 9 -0.000000094 0.000001161 0.000000413 3 9 -0.000000327 0.000001341 0.000000582 4 8 -0.000000108 0.000000899 -0.000001043 5 1 -0.000000075 0.000001389 -0.000000952 6 7 -0.000000331 0.000002712 -0.000000326 7 7 -0.000000190 0.000002138 -0.000000864 8 7 -0.000000177 0.000001825 -0.000000407 9 7 -0.000000085 -0.000000558 0.000000029 10 7 0.000000450 -0.000003756 0.000001005 11 6 -0.000000492 0.000002533 -0.000000749 12 6 -0.000000346 0.000002164 -0.000000022 13 6 -0.000000090 0.000001162 -0.000000444 14 6 -0.000000021 0.000000913 -0.000000380 15 6 -0.000000055 0.000000622 0.000000122 16 6 -0.000000231 0.000000949 -0.000000016 17 6 -0.000000482 0.000001119 0.000000496 18 6 -0.000000260 0.000001041 0.000001006 19 6 -0.000000416 0.000001145 0.000001101 20 6 -0.000000235 0.000001314 0.000000971 21 6 -0.000000015 0.000000361 0.000000054 22 6 0.000000083 -0.000000251 -0.000000263 23 6 0.000000322 -0.000000857 -0.000000822 24 6 0.000000287 -0.000001134 -0.000000290 25 6 0.000000302 -0.000001688 -0.000000047 26 6 0.000000388 -0.000002150 -0.000000329 27 6 0.000000465 -0.000002554 -0.000000002 28 6 0.000000331 -0.000002744 0.000000562 29 6 0.000000183 -0.000002350 0.000000848 30 6 0.000000241 -0.000001767 0.000000540 31 6 0.000000550 -0.000003494 0.000000516 32 1 -0.000000338 0.000002879 -0.000000995 33 1 -0.000000347 0.000002117 0.000000275 34 1 -0.000000074 0.000000793 -0.000000433 35 1 -0.000000294 0.000000789 0.000001481 36 1 -0.000000065 0.000000245 0.000000245 37 1 0.000000373 -0.000001123 -0.000001088 38 1 0.000000473 -0.000002058 -0.000000760 39 1 0.000000583 -0.000003030 -0.000000319 40 1 0.000000199 -0.000002433 0.000001179 41 1 0.000000115 -0.000001439 0.000000730 42 1 -0.000000169 0.000001049 0.000000020 43 1 -0.000000095 0.000001021 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003756 RMS 0.000001124 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 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 85 DE= -2.18D-11 DEPred=-3.54D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00035 0.00203 0.00233 0.00612 0.00774 Eigenvalues --- 0.01220 0.01382 0.01586 0.01697 0.01734 Eigenvalues --- 0.01817 0.01903 0.01921 0.01968 0.02098 Eigenvalues --- 0.02125 0.02141 0.02150 0.02165 0.02192 Eigenvalues --- 0.02201 0.02217 0.02240 0.02271 0.02402 Eigenvalues --- 0.02449 0.02514 0.02542 0.02576 0.02611 Eigenvalues --- 0.03104 0.03650 0.04625 0.05276 0.05638 Eigenvalues --- 0.05859 0.05969 0.06657 0.07153 0.07445 Eigenvalues --- 0.07794 0.08414 0.09101 0.10105 0.12086 Eigenvalues --- 0.12837 0.13859 0.15493 0.15842 0.15935 Eigenvalues --- 0.15981 0.15995 0.16004 0.16024 0.16088 Eigenvalues --- 0.16376 0.16964 0.18010 0.19433 0.21048 Eigenvalues --- 0.21992 0.22281 0.22832 0.22978 0.23799 Eigenvalues --- 0.23951 0.24328 0.24398 0.24659 0.25001 Eigenvalues --- 0.25174 0.25781 0.26243 0.27434 0.28687 Eigenvalues --- 0.29759 0.30357 0.31068 0.31846 0.32501 Eigenvalues --- 0.33311 0.33620 0.34336 0.34643 0.34899 Eigenvalues --- 0.35086 0.35215 0.35271 0.35328 0.35402 Eigenvalues --- 0.35443 0.35487 0.35559 0.35797 0.35975 Eigenvalues --- 0.36117 0.37083 0.38344 0.39828 0.41884 Eigenvalues --- 0.42512 0.43364 0.45363 0.45786 0.46198 Eigenvalues --- 0.46432 0.47730 0.48109 0.48414 0.49330 Eigenvalues --- 0.50478 0.51177 0.51945 0.52349 0.53808 Eigenvalues --- 0.54892 0.55866 0.56826 0.58841 0.60626 Eigenvalues --- 0.64412 0.69046 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.10068357D-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: 0.46645 0.53355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 -0.00000 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D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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 0.000018 0.000004 NO Predicted change in Energy=-7.430434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612470 5.315370 7.281418 2 9 0 -1.115672 7.945818 3.831360 3 9 0 3.888862 9.618384 3.864479 4 8 0 3.105084 5.629129 4.901133 5 1 0 3.257142 5.388173 3.965629 6 7 0 5.277071 7.434505 0.956569 7 7 0 4.369519 6.034428 2.467815 8 7 0 4.958082 7.079219 3.088888 9 7 0 2.047204 7.544767 8.477736 10 7 0 -0.367735 9.397629 15.460570 11 6 0 4.583858 6.293977 1.190477 12 6 0 5.490532 7.902964 2.173898 13 6 0 4.934244 7.174466 4.540279 14 6 0 3.530656 6.931664 5.060428 15 6 0 2.415900 8.011409 4.920369 16 6 0 1.057797 7.521394 4.582096 17 6 0 0.114238 8.377794 4.147379 18 6 0 0.348411 9.808793 4.259101 19 6 0 1.637507 10.186846 4.203009 20 6 0 2.661780 9.350707 4.358438 21 6 0 3.062547 7.583974 6.292784 22 6 0 2.279390 6.924847 7.358512 23 6 0 0.980494 5.534070 8.859928 24 6 0 1.311172 6.769200 9.346575 25 6 0 0.950135 7.317847 10.667414 26 6 0 0.332480 6.522202 11.641503 27 6 0 -0.010108 7.052467 12.875028 28 6 0 0.268348 8.396462 13.151359 29 6 0 0.890039 9.200418 12.190004 30 6 0 1.226944 8.659696 10.958139 31 6 0 -0.083997 8.951149 14.430562 32 1 0 4.227320 5.638168 0.409543 33 1 0 6.007560 8.813862 2.438674 34 1 0 0.825958 6.470193 4.700491 35 1 0 -0.477030 10.446122 4.570782 36 1 0 3.689884 8.376073 6.689434 37 1 0 0.405169 4.750913 9.331414 38 1 0 0.122595 5.476844 11.442800 39 1 0 -0.487289 6.433499 13.626294 40 1 0 1.103937 10.240047 12.411319 41 1 0 1.708160 9.272580 10.205383 42 1 0 5.317381 8.152116 4.821924 43 1 0 5.576961 6.395814 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827029 4.932164 4.195607 0.000000 5 H 3.701986 5.067650 4.278316 0.977931 0.000000 6 N 7.610765 7.028017 3.892607 4.851443 4.161975 7 N 5.593669 5.966572 3.876396 2.772021 1.974456 8 N 5.646378 6.180027 2.862190 2.969949 2.553725 9 N 2.567174 5.635018 5.382726 4.192954 5.145284 10 N 9.353319 11.743325 12.354621 11.737281 12.702327 11 C 6.847363 6.495189 4.322613 4.049415 3.206575 12 C 6.915328 6.811090 2.892417 4.277675 3.810841 13 C 4.690870 6.139954 2.742675 2.421593 2.516692 14 C 3.350319 4.911972 2.962612 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480041 2.915576 16 C 3.529950 2.338313 3.595451 2.806036 3.125345 17 C 4.630912 1.341323 3.983326 4.131400 4.341510 18 C 5.560854 2.407732 3.567461 5.047875 5.299880 19 C 5.762682 3.569358 2.346562 4.838796 5.070190 20 C 5.092034 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862823 3.273879 2.399984 3.205474 22 C 1.743887 5.000962 4.696149 2.898166 3.850847 23 C 1.714327 5.957930 7.077763 4.493881 5.399867 24 C 2.543477 6.139348 6.694454 4.927457 5.886307 25 C 3.989182 7.168928 7.759415 6.383225 7.345736 26 C 4.701613 8.069830 9.094850 7.342853 8.292087 27 C 6.077725 9.154686 10.147704 8.678324 9.634427 28 C 6.764318 9.432972 10.042278 9.152673 10.117328 29 C 6.301565 8.686992 8.859007 8.413570 9.368923 30 C 4.985121 7.535811 7.637075 7.028447 7.982466 31 C 8.197997 10.696641 11.308003 10.583764 11.548715 32 H 7.359640 6.751417 5.281406 4.629673 3.694522 33 H 7.416767 7.309823 2.677509 4.962923 4.650994 34 H 2.934860 2.588974 4.471175 2.437634 2.760696 35 H 6.167510 2.684423 4.499447 6.011996 6.316098 36 H 3.746197 5.607769 3.092459 3.329522 4.066193 37 H 2.445132 6.539952 8.106527 5.261957 6.109950 38 H 4.422997 8.097108 9.421681 7.191094 8.108102 39 H 6.776183 9.930897 11.161865 9.469983 10.413545 40 H 7.129301 9.154553 9.010591 9.037038 9.975302 41 H 4.921203 7.096653 6.714321 6.584922 7.511490 42 H 5.274713 6.512138 2.259936 3.356486 3.552071 43 H 4.719454 6.961883 3.799334 2.588717 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617660 6.142444 0.000000 10 N 15.687056 14.232511 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420326 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609450 2.431812 1.454707 4.896498 12.341240 14 C 4.488260 2.868861 2.438501 3.775515 11.377231 15 C 4.922482 3.706765 3.268943 3.606737 10.989361 16 C 5.563656 4.201042 4.199692 4.019388 11.130750 17 C 6.142142 5.140011 5.125380 4.814798 11.369285 18 C 6.390278 5.798607 5.483524 5.080216 11.231867 19 C 5.600105 5.264728 4.682395 5.041996 11.461960 20 C 4.699393 4.181930 3.470507 4.539575 11.508149 21 C 5.779416 4.328933 3.756698 2.409663 9.955123 22 C 7.087364 5.392625 5.042708 1.300336 8.874979 23 C 9.194308 7.252238 7.177296 2.307995 7.766163 24 C 9.303934 7.563777 7.249462 1.377726 6.863548 25 C 10.631862 8.976234 8.576400 2.459623 5.388563 26 C 11.808857 10.034548 9.739285 3.741034 4.831527 27 C 13.044151 11.337002 10.975069 4.879659 3.508947 28 C 13.218380 11.684901 11.179537 5.072718 2.596034 29 C 12.188296 10.800520 10.192093 4.226245 3.509628 30 C 10.859836 9.426209 8.851238 2.840475 4.833159 31 C 14.580458 13.093830 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572266 16.179662 33 H 2.152411 3.226342 2.129124 7.332482 14.510511 34 H 5.895698 4.210885 4.476899 4.112630 11.214904 35 H 7.432500 6.882917 6.562963 5.482144 10.940693 36 H 6.022579 4.875169 4.031636 2.566611 9.718059 37 H 10.053613 8.029475 8.069644 3.351218 7.730194 38 H 11.847451 9.944728 9.784548 4.095367 5.635198 39 H 13.955350 12.176186 11.878802 5.845188 3.487826 40 H 12.509893 11.279385 10.571328 4.860799 3.489042 41 H 10.082470 8.799910 8.125104 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126525 43 H 4.146898 2.792814 2.085987 5.114031 12.434266 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621684 1.516433 0.000000 15 C 4.643459 4.124103 2.680859 1.558251 0.000000 16 C 5.044079 5.059066 3.892165 2.586815 1.482898 17 C 5.750049 5.746706 4.983456 3.820584 2.455484 18 C 6.301539 5.866998 5.296094 4.364250 2.818222 19 C 5.736790 4.917236 4.478467 3.862045 2.419303 20 C 4.803536 3.856165 3.151696 2.664490 1.473073 21 C 5.478322 4.791877 2.596579 1.470828 1.576190 22 C 6.614622 6.176437 3.879820 2.616659 2.672788 23 C 8.507771 8.405658 6.081316 4.784641 4.870084 24 C 8.801036 8.378530 6.032527 4.829447 4.728087 25 C 10.201205 9.648698 7.309957 6.184377 5.971434 26 C 11.284956 10.869569 8.486994 7.328474 7.192497 27 C 12.578098 12.062113 9.691726 8.580185 8.371480 28 C 12.888241 12.166322 9.869882 8.845985 8.515247 29 C 11.961659 11.098211 8.886978 7.934164 7.522605 30 C 10.595882 9.793555 7.559029 6.563245 6.187775 31 C 14.288082 13.505550 11.231966 10.244191 9.878075 32 H 1.080307 3.136552 4.463511 4.877417 5.409350 33 H 3.151943 1.080351 2.873390 4.068331 4.438780 34 H 5.145198 5.494975 4.171293 2.767291 2.225221 35 H 7.367452 6.915526 6.323492 5.352823 3.797246 36 H 5.947507 4.884284 2.758833 2.182964 2.210341 37 H 9.279943 9.328793 7.024323 5.724130 5.842191 38 H 11.210740 10.982411 8.583629 7.380112 7.363788 39 H 13.430768 13.001963 10.606495 9.474498 9.311898 40 H 12.393087 11.380200 9.274822 8.418430 7.924797 41 H 9.920193 8.982590 6.848584 5.939018 5.479308 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899537 3.168860 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056134 3.629441 2.650218 22 C 3.091382 4.136462 4.653190 4.583651 3.877044 23 C 4.717550 5.571830 6.311925 6.615654 6.136518 24 C 4.830141 5.572420 6.004035 6.184098 5.776663 25 C 6.089673 6.658308 6.901693 7.105784 6.845833 26 C 7.166568 7.723519 8.080953 8.394278 8.152859 27 C 8.374547 8.828579 9.053180 9.367117 9.217006 28 C 8.649927 9.005318 9.004074 9.227840 9.162672 29 C 7.792787 8.121724 7.972623 8.082317 8.030883 30 C 6.479064 6.906811 6.853420 6.937762 6.789132 31 C 10.016994 10.301062 10.216710 10.444777 10.447326 32 H 5.567999 6.196322 6.874528 6.464362 5.641598 33 H 5.546610 6.151510 6.027422 4.908699 3.894604 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387174 4.373174 3.697765 2.727720 37 H 5.536923 6.333493 7.163361 7.574204 7.140091 38 H 7.219699 7.851035 8.391800 8.768902 8.464187 39 H 9.239498 9.694945 9.991763 10.363430 10.213712 40 H 8.287939 8.528787 8.198504 8.225806 8.250254 41 H 5.925452 6.327767 6.123293 6.072015 5.924716 42 H 4.312700 5.251537 5.268018 4.250253 2.950196 43 H 4.672540 5.867711 6.283113 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305187 7.330630 9.053271 9.468563 10.898861 33 H 5.003987 6.455419 8.789819 8.599756 9.773831 34 H 2.962809 3.063372 4.266277 4.680912 6.028109 35 H 4.866804 5.269598 6.682021 6.286941 6.999416 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199567 7.344290 43 H 3.083853 4.111741 6.089258 6.130079 7.404832 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920915 13.241765 13.624812 12.751718 11.375621 33 H 11.052163 12.175070 12.160362 11.019387 9.770330 34 H 6.958726 8.237785 8.685540 7.971890 6.641752 35 H 8.126965 8.983063 8.853417 7.840485 6.847860 36 H 6.263544 7.328263 7.311894 6.226953 4.936432 37 H 2.911917 4.245798 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603052 9.718222 9.743301 8.659613 7.392053 43 H 8.494834 9.710470 9.964001 9.061187 7.747564 31 32 33 34 35 31 C 0.000000 32 H 15.038359 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082531 5.538390 6.120262 0.000000 35 H 9.980214 7.909692 7.018551 4.186002 0.000000 36 H 8.631219 6.871826 4.861301 3.973707 5.112432 37 H 6.624392 9.746581 9.767508 4.957664 7.475112 38 H 4.586959 11.773170 11.262450 6.851291 8.501641 39 H 2.673584 14.054985 13.153404 9.021969 9.904724 40 H 2.673909 13.227828 11.204159 8.587546 8.000997 41 H 4.600792 10.747725 8.889152 6.239830 6.156377 42 H 11.051663 5.193965 2.567905 4.797550 6.237045 43 H 11.325483 4.806535 3.519910 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250505 0.000000 39 H 8.327208 4.698252 2.460649 0.000000 40 H 6.549923 6.332826 4.958746 4.300927 0.000000 41 H 4.134350 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830565 10.684791 8.928129 43 H 3.236234 6.968634 8.521767 10.577341 9.503016 41 42 43 41 H 0.000000 42 H 6.577503 0.000000 43 H 7.124380 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270200 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323546756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000034 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1755 1298. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000155 -0.000000193 -0.000000944 2 9 -0.000000195 0.000001131 0.000000393 3 9 -0.000000285 0.000001428 0.000000732 4 8 0.000000031 0.000000904 -0.000000904 5 1 -0.000000083 0.000001314 -0.000001019 6 7 -0.000000400 0.000002780 -0.000000295 7 7 -0.000000222 0.000002048 -0.000000731 8 7 -0.000000316 0.000001734 -0.000000510 9 7 0.000000114 -0.000000663 -0.000000062 10 7 0.000000479 -0.000003779 0.000000945 11 6 -0.000000317 0.000002638 -0.000000684 12 6 -0.000000301 0.000002149 -0.000000074 13 6 -0.000000088 0.000001196 -0.000000423 14 6 -0.000000136 0.000000772 -0.000000343 15 6 -0.000000140 0.000000998 0.000000132 16 6 -0.000000181 0.000000913 0.000000058 17 6 -0.000000274 0.000001153 0.000000473 18 6 -0.000000322 0.000000888 0.000001093 19 6 -0.000000323 0.000001218 0.000001127 20 6 -0.000000380 0.000001065 0.000000748 21 6 -0.000000021 0.000000283 -0.000000049 22 6 0.000000023 -0.000000204 -0.000000228 23 6 0.000000267 -0.000000930 -0.000000813 24 6 0.000000228 -0.000001080 -0.000000317 25 6 0.000000279 -0.000001655 -0.000000029 26 6 0.000000372 -0.000002148 -0.000000300 27 6 0.000000431 -0.000002642 -0.000000063 28 6 0.000000375 -0.000002763 0.000000493 29 6 0.000000272 -0.000002347 0.000000815 30 6 0.000000241 -0.000001774 0.000000514 31 6 0.000000474 -0.000003406 0.000000710 32 1 -0.000000360 0.000002907 -0.000000980 33 1 -0.000000384 0.000002128 0.000000249 34 1 -0.000000093 0.000000864 -0.000000365 35 1 -0.000000322 0.000000845 0.000001372 36 1 -0.000000034 0.000000172 0.000000229 37 1 0.000000335 -0.000001132 -0.000001096 38 1 0.000000432 -0.000002053 -0.000000769 39 1 0.000000528 -0.000003016 -0.000000325 40 1 0.000000242 -0.000002420 0.000001207 41 1 0.000000147 -0.000001443 0.000000753 42 1 -0.000000163 0.000001090 0.000000022 43 1 -0.000000085 0.000001033 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003779 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 0.000000113 RMS 0.000000030 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 86 DE= 7.28D-12 DEPred=-7.43D-12 R=-9.79D-01 Trust test=-9.79D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00177 0.00228 0.00575 0.00830 Eigenvalues --- 0.01195 0.01339 0.01581 0.01689 0.01732 Eigenvalues --- 0.01809 0.01903 0.01928 0.01990 0.02099 Eigenvalues --- 0.02126 0.02144 0.02164 0.02168 0.02191 Eigenvalues --- 0.02203 0.02222 0.02240 0.02267 0.02395 Eigenvalues --- 0.02422 0.02514 0.02550 0.02574 0.02620 Eigenvalues --- 0.03071 0.03589 0.04731 0.05299 0.05603 Eigenvalues --- 0.05676 0.05968 0.06682 0.06835 0.07466 Eigenvalues --- 0.07782 0.08314 0.09143 0.10382 0.12045 Eigenvalues --- 0.12903 0.13971 0.15528 0.15849 0.15893 Eigenvalues --- 0.15976 0.15994 0.16002 0.16011 0.16096 Eigenvalues --- 0.16457 0.16940 0.18036 0.19517 0.21056 Eigenvalues --- 0.21984 0.22323 0.22775 0.22831 0.23828 Eigenvalues --- 0.23984 0.24346 0.24381 0.24664 0.24997 Eigenvalues --- 0.25200 0.25776 0.26257 0.27410 0.28591 Eigenvalues --- 0.29491 0.29883 0.31051 0.31667 0.32533 Eigenvalues --- 0.32977 0.33390 0.34330 0.34608 0.34882 Eigenvalues --- 0.34998 0.35101 0.35269 0.35289 0.35391 Eigenvalues --- 0.35422 0.35450 0.35552 0.35754 0.35965 Eigenvalues --- 0.36098 0.36210 0.38116 0.39863 0.41835 Eigenvalues --- 0.42512 0.43526 0.45438 0.45777 0.46273 Eigenvalues --- 0.46386 0.47712 0.48036 0.48570 0.49534 Eigenvalues --- 0.50596 0.51140 0.51549 0.52217 0.52872 Eigenvalues --- 0.54830 0.55398 0.56922 0.58852 0.60555 Eigenvalues --- 0.64427 0.67350 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.67838112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71252 0.28748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 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0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 -0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000022 0.000004 NO Predicted change in Energy=-3.715976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612504 5.315353 7.281431 2 9 0 -1.115668 7.945814 3.831391 3 9 0 3.888867 9.618380 3.864486 4 8 0 3.105092 5.629121 4.901133 5 1 0 3.257131 5.388174 3.965624 6 7 0 5.277060 7.434521 0.956559 7 7 0 4.369481 6.034453 2.467798 8 7 0 4.958074 7.079223 3.088878 9 7 0 2.047214 7.544761 8.477737 10 7 0 -0.367775 9.397651 15.460546 11 6 0 4.583819 6.294008 1.190462 12 6 0 5.490540 7.902963 2.173892 13 6 0 4.934250 7.174458 4.540269 14 6 0 3.530665 6.931656 5.060428 15 6 0 2.415909 8.011403 4.920379 16 6 0 1.057804 7.521389 4.582114 17 6 0 0.114243 8.377789 4.147402 18 6 0 0.348418 9.808787 4.259122 19 6 0 1.637513 10.186841 4.203024 20 6 0 2.661786 9.350702 4.358448 21 6 0 3.062565 7.583964 6.292789 22 6 0 2.279409 6.924836 7.358518 23 6 0 0.980522 5.534057 8.859938 24 6 0 1.311186 6.769193 9.346579 25 6 0 0.950137 7.317846 10.667412 26 6 0 0.332474 6.522206 11.641500 27 6 0 -0.010124 7.052476 12.875019 28 6 0 0.268329 8.396472 13.151346 29 6 0 0.890029 9.200423 12.189993 30 6 0 1.226944 8.659696 10.958134 31 6 0 -0.084028 8.951165 14.430543 32 1 0 4.227259 5.638216 0.409524 33 1 0 6.007592 8.813846 2.438673 34 1 0 0.825965 6.470188 4.700512 35 1 0 -0.477022 10.446117 4.570806 36 1 0 3.689905 8.376061 6.689437 37 1 0 0.405203 4.750897 9.331427 38 1 0 0.122590 5.476847 11.442799 39 1 0 -0.487313 6.433511 13.626284 40 1 0 1.103925 10.240054 12.411305 41 1 0 1.708166 9.272577 10.205379 42 1 0 5.317392 8.152105 4.821918 43 1 0 5.576967 6.395801 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124942 0.000000 3 F 5.947553 5.276737 0.000000 4 O 2.827028 4.932163 4.195608 0.000000 5 H 3.701983 5.067634 4.278312 0.977931 0.000000 6 N 7.610772 7.028019 3.892602 4.851451 4.161985 7 N 5.593665 5.966536 3.876372 2.772020 1.974457 8 N 5.646378 6.180020 2.862182 2.969951 2.553730 9 N 2.567174 5.634998 5.382719 4.192956 5.145283 10 N 9.353319 11.743271 12.354608 11.737284 12.702326 11 C 6.847364 6.495162 4.322593 4.049419 3.206581 12 C 6.915334 6.811103 2.892424 4.277682 3.810850 13 C 4.690867 6.139952 2.742674 2.421592 2.516695 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672699 3.696246 2.422166 2.480042 2.915569 16 C 3.529958 2.338312 3.595452 2.806035 3.125333 17 C 4.630923 1.341323 3.983327 4.131399 4.341496 18 C 5.560866 2.407732 3.567461 5.047875 5.299866 19 C 5.762692 3.569359 2.346562 4.838797 5.070180 20 C 5.092039 4.064562 1.349584 3.786976 4.026211 21 C 2.868220 4.862823 3.273878 2.399984 3.205471 22 C 1.743887 5.000957 4.696147 2.898167 3.850845 23 C 1.714327 5.957925 7.077761 4.493882 5.399865 24 C 2.543478 6.139328 6.694449 4.927459 5.886306 25 C 3.989182 7.168897 7.759407 6.383228 7.345735 26 C 4.701613 8.069794 9.094843 7.342857 8.292088 27 C 6.077725 9.154643 10.147695 8.678327 9.634427 28 C 6.764318 9.432927 10.042267 9.152676 10.117326 29 C 6.301565 8.686950 8.858995 8.413572 9.368921 30 C 4.985121 7.535777 7.637064 7.028448 7.982463 31 C 8.197997 10.696590 11.307990 10.583767 11.548714 32 H 7.359640 6.751375 5.281380 4.629676 3.694525 33 H 7.416776 7.309855 2.677539 4.962931 4.651004 34 H 2.934865 2.588974 4.471177 2.437634 2.760685 35 H 6.167524 2.684422 4.499447 6.011996 6.316085 36 H 3.746196 5.607769 3.092457 3.329522 4.066192 37 H 2.445132 6.539950 8.106526 5.261957 6.109948 38 H 4.422997 8.097074 9.421675 7.191099 8.108105 39 H 6.776183 9.930852 11.161856 9.469988 10.413546 40 H 7.129302 9.154511 9.010578 9.037038 9.975298 41 H 4.921203 7.096623 6.714310 6.584921 7.511486 42 H 5.274709 6.512140 2.259938 3.356485 3.552074 43 H 4.719448 6.961879 3.799333 2.588714 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186096 6.617652 6.142446 0.000000 10 N 15.687054 14.232505 13.667405 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420318 12 C 1.321707 2.198746 1.341367 7.191889 14.597572 13 C 3.609449 2.431813 1.454708 4.896505 12.341252 14 C 4.488263 2.868853 2.438501 3.775516 11.377232 15 C 4.922483 3.706740 3.268938 3.606728 10.989345 16 C 5.563660 4.201013 4.199686 4.019373 11.130720 17 C 6.142142 5.139975 5.125372 4.814781 11.369243 18 C 6.390272 5.798568 5.483514 5.080201 11.231824 19 C 5.600098 5.264692 4.682385 5.041985 11.461928 20 C 4.699388 4.181900 3.470498 4.539566 11.508128 21 C 5.779417 4.328922 3.756696 2.409663 9.955122 22 C 7.087367 5.392618 5.042709 1.300335 8.874979 23 C 9.194313 7.252234 7.177297 2.307995 7.766163 24 C 9.303937 7.563771 7.249464 1.377726 6.863548 25 C 10.631864 8.976229 8.576403 2.459623 5.388563 26 C 11.808861 10.034547 9.739291 3.741035 4.831527 27 C 13.044154 11.337000 10.975075 4.879659 3.508947 28 C 13.218380 11.684896 11.179541 5.072718 2.596034 29 C 12.188293 10.800511 10.192094 4.226244 3.509627 30 C 10.859833 9.426200 8.851238 2.840474 4.833159 31 C 14.580457 13.093824 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572256 16.179647 33 H 2.152411 3.226342 2.129124 7.332494 14.510524 34 H 5.895707 4.210865 4.476898 4.112612 11.214873 35 H 7.432492 6.882878 6.562953 5.482129 10.940642 36 H 6.022578 4.875161 4.031634 2.566615 9.718064 37 H 10.053618 8.029472 8.069645 3.351218 7.730195 38 H 11.847458 9.944730 9.784555 4.095368 5.635198 39 H 13.955355 12.176186 11.878809 5.845189 3.487826 40 H 12.509887 11.279374 10.571328 4.860798 3.489042 41 H 10.082465 8.799897 8.125102 2.466788 5.651722 42 H 3.931609 3.305279 2.069690 4.942463 12.126537 43 H 4.146896 2.792825 2.085988 5.114045 12.434294 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061080 3.621690 1.516433 0.000000 15 C 4.643443 4.124112 2.680858 1.558251 0.000000 16 C 5.044061 5.059078 3.892164 2.586815 1.482898 17 C 5.750021 5.746717 4.983454 3.820583 2.455483 18 C 6.301506 5.867007 5.296092 4.364250 2.818222 19 C 5.736759 4.917244 4.478466 3.862045 2.419303 20 C 4.803512 3.856174 3.151696 2.664490 1.473072 21 C 5.478316 4.791882 2.596580 1.470828 1.576191 22 C 6.614618 6.176442 3.879822 2.616659 2.672786 23 C 8.507770 8.405664 6.081318 4.784641 4.870083 24 C 8.801033 8.378536 6.032532 4.829448 4.728081 25 C 10.201200 9.648704 7.309966 6.184378 5.971424 26 C 11.284955 10.869578 8.487005 7.328477 7.192488 27 C 12.578095 12.062121 9.691737 8.580187 8.371469 28 C 12.888234 12.166328 9.869893 8.845986 8.515234 29 C 11.961649 11.098215 8.886987 7.934164 7.522591 30 C 10.595872 9.793559 7.559037 6.563245 6.187763 31 C 14.288074 13.505556 11.231978 10.244192 9.878060 32 H 1.080307 3.136551 4.463511 4.877412 5.409327 33 H 3.151943 1.080351 2.873389 4.068342 4.438802 34 H 5.145188 5.494990 4.171292 2.767290 2.225221 35 H 7.367418 6.915534 6.323492 5.352823 3.797247 36 H 5.947500 4.884287 2.758835 2.182964 2.210341 37 H 9.279944 9.328799 7.024323 5.724129 5.842191 38 H 11.210742 10.982421 8.583640 7.380115 7.363780 39 H 13.430767 13.001972 10.606508 9.474501 9.311886 40 H 12.393074 11.380203 9.274831 8.418430 7.924782 41 H 9.920181 8.982592 6.848590 5.939017 5.479296 42 H 4.144651 2.665351 1.087161 2.176873 2.906560 43 H 3.899543 3.168853 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629443 2.650219 22 C 3.091377 4.136458 4.653188 4.583650 3.877042 23 C 4.717546 5.571826 6.311924 6.615654 6.136517 24 C 4.830127 5.572405 6.004022 6.184089 5.776656 25 C 6.089653 6.658283 6.901669 7.105767 6.845821 26 C 7.166547 7.723491 8.080927 8.394260 8.152847 27 C 8.374523 8.828546 9.053148 9.367094 9.216991 28 C 8.649901 9.005282 9.004038 9.227814 9.162655 29 C 7.792762 8.121690 7.972589 8.082291 8.030866 30 C 6.479042 6.906783 6.853392 6.937741 6.789117 31 C 10.016966 10.301023 10.216670 10.444747 10.447307 32 H 5.567970 6.196281 6.874481 6.464319 5.641566 33 H 5.546637 6.151541 6.027454 4.908731 3.894633 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373177 3.697768 2.727721 37 H 5.536921 6.333492 7.163363 7.574206 7.140091 38 H 7.219680 7.851010 8.391777 8.768887 8.464177 39 H 9.239474 9.694911 9.991729 10.363406 10.213697 40 H 8.287913 8.528752 8.198468 8.225778 8.250236 41 H 5.925431 6.327742 6.123268 6.071995 5.924702 42 H 4.312702 5.251539 5.268021 4.250257 2.950200 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305177 7.330623 9.053268 9.468556 10.898851 33 H 5.003999 6.455431 8.789829 8.599767 9.773843 34 H 2.962806 3.063364 4.266269 4.680895 6.028087 35 H 4.866808 5.269599 6.682022 6.286928 6.999391 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734008 4.039332 2.676203 2.146871 42 H 2.751452 4.143654 6.478289 6.199571 7.344297 43 H 3.083856 4.111747 6.089263 6.130092 7.404851 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455805 3.723067 32 H 11.920909 13.241757 13.624799 12.751702 11.375606 33 H 11.052176 12.175083 12.160375 11.019399 9.770341 34 H 6.958703 8.237758 8.685512 7.971864 6.641729 35 H 8.126935 8.983026 8.853376 7.840446 6.847829 36 H 6.263549 7.328268 7.311899 6.226957 4.936435 37 H 2.911917 4.245798 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718233 9.743312 8.659622 7.392060 43 H 8.494856 9.710494 9.964026 9.061209 7.747583 31 32 33 34 35 31 C 0.000000 32 H 15.038345 0.000000 33 H 13.451083 4.167932 0.000000 34 H 10.082502 5.538372 6.120287 0.000000 35 H 9.980168 7.909642 7.018584 4.186002 0.000000 36 H 8.631225 6.871816 4.861309 3.973704 5.112437 37 H 6.624393 9.746580 9.767517 4.957658 7.475117 38 H 4.586959 11.773169 11.262464 6.851269 8.501616 39 H 2.673584 14.054979 13.153418 9.021942 9.904685 40 H 2.673908 13.227808 11.204170 8.587519 8.000955 41 H 4.600791 10.747706 8.889163 6.239809 6.156351 42 H 11.051674 5.193963 2.567905 4.797551 6.237049 43 H 11.325510 4.806543 3.519896 4.758667 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612536 2.250503 0.000000 39 H 8.327213 4.698252 2.460649 0.000000 40 H 6.549927 6.332828 4.958746 4.300927 0.000000 41 H 4.134353 4.786136 4.295675 4.958126 2.483391 42 H 2.487267 7.485552 8.830574 10.684803 8.928137 43 H 3.236239 6.968636 8.521788 10.577367 9.503038 41 42 43 41 H 0.000000 42 H 6.577508 0.000000 43 H 7.124397 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270213 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333629515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000037 -0.000022 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3205 1151. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000067 -0.000000208 -0.000000960 2 9 -0.000000249 0.000001134 0.000000347 3 9 -0.000000416 0.000001398 0.000000809 4 8 -0.000000043 0.000001045 -0.000000943 5 1 -0.000000043 0.000001256 -0.000001037 6 7 -0.000000425 0.000002743 -0.000000337 7 7 -0.000000050 0.000001937 -0.000000902 8 7 -0.000000262 0.000001778 -0.000000298 9 7 0.000000119 -0.000000720 0.000000115 10 7 0.000000530 -0.000003823 0.000000976 11 6 -0.000000408 0.000002454 -0.000000626 12 6 -0.000000391 0.000002383 -0.000000075 13 6 -0.000000222 0.000001211 -0.000000357 14 6 -0.000000047 0.000000870 -0.000000386 15 6 -0.000000175 0.000000893 0.000000302 16 6 -0.000000108 0.000000947 0.000000067 17 6 -0.000000234 0.000000991 0.000000482 18 6 -0.000000353 0.000001099 0.000001085 19 6 -0.000000343 0.000001161 0.000001122 20 6 -0.000000145 0.000001019 0.000000655 21 6 -0.000000042 0.000000350 -0.000000278 22 6 0.000000163 -0.000000189 -0.000000308 23 6 0.000000267 -0.000000842 -0.000000781 24 6 0.000000176 -0.000001079 -0.000000230 25 6 0.000000256 -0.000001713 -0.000000044 26 6 0.000000449 -0.000002092 -0.000000449 27 6 0.000000419 -0.000002841 -0.000000122 28 6 0.000000438 -0.000002772 0.000000419 29 6 0.000000370 -0.000002258 0.000000639 30 6 0.000000181 -0.000001860 0.000000507 31 6 0.000000353 -0.000003253 0.000000921 32 1 -0.000000294 0.000002877 -0.000000977 33 1 -0.000000398 0.000002185 0.000000267 34 1 -0.000000099 0.000000891 -0.000000395 35 1 -0.000000338 0.000000843 0.000001400 36 1 -0.000000093 0.000000165 0.000000261 37 1 0.000000333 -0.000001123 -0.000001088 38 1 0.000000436 -0.000002035 -0.000000745 39 1 0.000000521 -0.000003029 -0.000000267 40 1 0.000000234 -0.000002404 0.000001238 41 1 0.000000128 -0.000001437 0.000000766 42 1 -0.000000202 0.000001019 0.000000006 43 1 -0.000000059 0.000001029 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 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 0.000000272 RMS 0.000000066 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 87 DE= 1.09D-11 DEPred=-3.72D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00172 0.00355 0.00579 0.00792 Eigenvalues --- 0.01184 0.01378 0.01578 0.01702 0.01735 Eigenvalues --- 0.01805 0.01899 0.01921 0.01974 0.02097 Eigenvalues --- 0.02125 0.02139 0.02147 0.02165 0.02191 Eigenvalues --- 0.02200 0.02216 0.02239 0.02269 0.02394 Eigenvalues --- 0.02417 0.02519 0.02561 0.02571 0.02641 Eigenvalues --- 0.03109 0.03552 0.04708 0.05264 0.05640 Eigenvalues --- 0.05870 0.05975 0.06735 0.06848 0.07460 Eigenvalues --- 0.07789 0.08356 0.09119 0.10535 0.12131 Eigenvalues --- 0.12930 0.14169 0.15443 0.15856 0.15901 Eigenvalues --- 0.15976 0.15994 0.16004 0.16018 0.16094 Eigenvalues --- 0.16410 0.16950 0.18022 0.19440 0.21048 Eigenvalues --- 0.21986 0.22344 0.22634 0.22858 0.23830 Eigenvalues --- 0.23970 0.24338 0.24375 0.24665 0.25001 Eigenvalues --- 0.25201 0.25795 0.26261 0.27521 0.28750 Eigenvalues --- 0.29104 0.29730 0.31136 0.31731 0.32324 Eigenvalues --- 0.32626 0.33333 0.34358 0.34592 0.34880 Eigenvalues --- 0.35024 0.35110 0.35267 0.35300 0.35395 Eigenvalues --- 0.35429 0.35459 0.35552 0.35763 0.35960 Eigenvalues --- 0.36075 0.36202 0.38271 0.40013 0.41988 Eigenvalues --- 0.42513 0.43857 0.45265 0.45774 0.46295 Eigenvalues --- 0.46440 0.47838 0.48101 0.48801 0.49375 Eigenvalues --- 0.50424 0.51038 0.51739 0.52147 0.52958 Eigenvalues --- 0.54573 0.55360 0.56843 0.58880 0.60184 Eigenvalues --- 0.64409 0.67351 1.29668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.61585845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67634 0.32366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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-3.13357 D90 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 -0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 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 0.000040 0.000004 NO Predicted change in Energy=-3.752443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612461 5.315376 7.281415 2 9 0 -1.115674 7.945793 3.831340 3 9 0 3.888849 9.618390 3.864474 4 8 0 3.105090 5.629132 4.901138 5 1 0 3.257155 5.388172 3.965636 6 7 0 5.277074 7.434507 0.956572 7 7 0 4.369540 6.034423 2.467824 8 7 0 4.958085 7.079226 3.088893 9 7 0 2.047198 7.544772 8.477735 10 7 0 -0.367708 9.397621 15.460584 11 6 0 4.583878 6.293969 1.190485 12 6 0 5.490524 7.902975 2.173900 13 6 0 4.934242 7.174479 4.540283 14 6 0 3.530654 6.931670 5.060429 15 6 0 2.415893 8.011410 4.920365 16 6 0 1.057794 7.521386 4.582088 17 6 0 0.114232 8.377778 4.147363 18 6 0 0.348395 9.808779 4.259079 19 6 0 1.637489 10.186839 4.202993 20 6 0 2.661766 9.350707 4.358430 21 6 0 3.062539 7.583982 6.292782 22 6 0 2.279382 6.924853 7.358511 23 6 0 0.980488 5.534075 8.859926 24 6 0 1.311167 6.769204 9.346575 25 6 0 0.950134 7.317849 10.667416 26 6 0 0.332444 6.522214 11.641491 27 6 0 -0.010137 7.052475 12.875019 28 6 0 0.268361 8.396459 13.151367 29 6 0 0.890087 9.200405 12.190026 30 6 0 1.226984 8.659686 10.958159 31 6 0 -0.083977 8.951143 14.430574 32 1 0 4.227352 5.638150 0.409554 33 1 0 6.007538 8.813882 2.438673 34 1 0 0.825961 6.470184 4.700486 35 1 0 -0.477051 10.446104 4.570754 36 1 0 3.689872 8.376083 6.689433 37 1 0 0.405166 4.750916 9.331413 38 1 0 0.122524 5.476865 11.442774 39 1 0 -0.487346 6.433515 13.626274 40 1 0 1.104017 10.240025 12.411355 41 1 0 1.708226 9.272562 10.205413 42 1 0 5.317371 8.152133 4.821926 43 1 0 5.576963 6.395834 4.960071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124923 0.000000 3 F 5.947550 5.276734 0.000000 4 O 2.827031 4.932163 4.195608 0.000000 5 H 3.701987 5.067651 4.278319 0.977931 0.000000 6 N 7.610765 7.028010 3.892609 4.851442 4.161974 7 N 5.593673 5.966581 3.876405 2.772023 1.974457 8 N 5.646380 6.180025 2.862192 2.969949 2.553724 9 N 2.567174 5.635030 5.382727 4.192954 5.145285 10 N 9.353320 11.743363 12.354626 11.737280 12.702328 11 C 6.847364 6.495193 4.322621 4.049415 3.206575 12 C 6.915328 6.811079 2.892413 4.277673 3.810839 13 C 4.690874 6.139952 2.742675 2.421593 2.516691 14 C 3.350320 4.911972 2.962613 1.379523 1.912004 15 C 3.672691 3.696247 2.422166 2.480043 2.915580 16 C 3.529944 2.338313 3.595451 2.806036 3.125348 17 C 4.630905 1.341323 3.983325 4.131400 4.341513 18 C 5.560849 2.407732 3.567461 5.047876 5.299883 19 C 5.762678 3.569358 2.346561 4.838796 5.070193 20 C 5.092031 4.064561 1.349584 3.786977 4.026221 21 C 2.868221 4.862825 3.273879 2.399984 3.205474 22 C 1.743887 5.000965 4.696149 2.898166 3.850847 23 C 1.714327 5.957932 7.077763 4.493882 5.399868 24 C 2.543478 6.139359 6.694455 4.927457 5.886308 25 C 3.989182 7.168947 7.759417 6.383225 7.345737 26 C 4.701612 8.069825 9.094851 7.342855 8.292088 27 C 6.077725 9.154690 10.147705 8.678325 9.634428 28 C 6.764319 9.433003 10.042282 9.152673 10.117328 29 C 6.301566 8.687046 8.859013 8.413568 9.368923 30 C 4.985122 7.535863 7.637080 7.028445 7.982466 31 C 8.197997 10.696676 11.308007 10.583763 11.548716 32 H 7.359641 6.751426 5.281417 4.629673 3.694522 33 H 7.416765 7.309805 2.677496 4.962920 4.650990 34 H 2.934853 2.588973 4.471174 2.437634 2.760699 35 H 6.167505 2.684423 4.499447 6.011997 6.316101 36 H 3.746198 5.607772 3.092460 3.329521 4.066193 37 H 2.445132 6.539954 8.106527 5.261957 6.109951 38 H 4.422996 8.097077 9.421680 7.191098 8.108105 39 H 6.776183 9.930886 11.161865 9.469985 10.413546 40 H 7.129303 9.154626 9.010599 9.037034 9.975302 41 H 4.921204 7.096727 6.714329 6.584918 7.511490 42 H 5.274717 6.512135 2.259933 3.356486 3.552070 43 H 4.719460 6.961882 3.799332 2.588719 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186095 6.617663 6.142444 0.000000 10 N 15.687056 14.232514 13.667398 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816858 15.420330 12 C 1.321707 2.198747 1.341367 7.191881 14.597562 13 C 3.609450 2.431811 1.454707 4.896496 12.341232 14 C 4.488259 2.868865 2.438501 3.775515 11.377229 15 C 4.922482 3.706774 3.268945 3.606740 10.989369 16 C 5.563653 4.201052 4.199692 4.019395 11.130767 17 C 6.142137 5.140021 5.125379 4.814809 11.369315 18 C 6.390273 5.798618 5.483524 5.080228 11.231899 19 C 5.600103 5.264739 4.682396 5.042004 11.461982 20 C 4.699393 4.181941 3.470509 4.539579 11.508160 21 C 5.779416 4.328937 3.756698 2.409663 9.955123 22 C 7.087363 5.392629 5.042709 1.300336 8.874979 23 C 9.194308 7.252241 7.177297 2.307995 7.766164 24 C 9.303934 7.563780 7.249463 1.377726 6.863549 25 C 10.631863 8.976237 8.576399 2.459623 5.388564 26 C 11.808858 10.034553 9.739289 3.741036 4.831527 27 C 13.044152 11.337006 10.975072 4.879660 3.508948 28 C 13.218380 11.684904 11.179535 5.072718 2.596034 29 C 12.188295 10.800522 10.192087 4.226243 3.509628 30 C 10.859835 9.426211 8.851232 2.840472 4.833159 31 C 14.580458 13.093833 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572271 16.179669 33 H 2.152411 3.226342 2.129124 7.332477 14.510502 34 H 5.895695 4.210893 4.476898 4.112636 11.214920 35 H 7.432495 6.882928 6.562963 5.482159 10.940735 36 H 6.022580 4.875173 4.031636 2.566609 9.718054 37 H 10.053612 8.029478 8.069644 3.351218 7.730196 38 H 11.847454 9.944735 9.784556 4.095370 5.635198 39 H 13.955352 12.176191 11.878807 5.845190 3.487826 40 H 12.509891 11.279386 10.571319 4.860797 3.489042 41 H 10.082469 8.799911 8.125095 2.466786 5.651722 42 H 3.931611 3.305280 2.069690 4.942455 12.126517 43 H 4.146900 2.792810 2.085987 5.114026 12.434251 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537701 0.000000 14 C 4.061085 3.621682 1.516433 0.000000 15 C 4.643465 4.124099 2.680858 1.558252 0.000000 16 C 5.044085 5.059059 3.892165 2.586815 1.482898 17 C 5.750054 5.746696 4.983455 3.820584 2.455484 18 C 6.301545 5.866989 5.296094 4.364251 2.818223 19 C 5.736797 4.917228 4.478466 3.862045 2.419303 20 C 4.803544 3.856160 3.151696 2.664491 1.473072 21 C 5.478324 4.791875 2.596579 1.470828 1.576190 22 C 6.614624 6.176435 3.879820 2.616659 2.672788 23 C 8.507772 8.405657 6.081317 4.784641 4.870084 24 C 8.801039 8.378528 6.032526 4.829447 4.728089 25 C 10.201208 9.648696 7.309955 6.184377 5.971438 26 C 11.284959 10.869571 8.486999 7.328476 7.192496 27 C 12.578101 12.062113 9.691728 8.580186 8.371481 28 C 12.888244 12.166318 9.869876 8.845984 8.515254 29 C 11.961662 11.098204 8.886965 7.934161 7.522617 30 C 10.595886 9.793548 7.559017 6.563242 6.187788 31 C 14.288085 13.505546 11.231959 10.244190 9.878082 32 H 1.080307 3.136551 4.463510 4.877420 5.409359 33 H 3.151943 1.080351 2.873390 4.068327 4.438770 34 H 5.145201 5.494969 4.171292 2.767290 2.225221 35 H 7.367458 6.915517 6.323493 5.352824 3.797247 36 H 5.947510 4.884283 2.758832 2.182964 2.210342 37 H 9.279944 9.328791 7.024324 5.724130 5.842190 38 H 11.210743 10.982416 8.583642 7.380117 7.363781 39 H 13.430771 13.001965 10.606501 9.474501 9.311895 40 H 12.393091 11.380190 9.274803 8.418425 7.924814 41 H 9.920197 8.982580 6.848564 5.939013 5.479327 42 H 4.144652 2.665352 1.087160 2.176872 2.906556 43 H 3.899535 3.168863 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629442 2.650218 22 C 3.091383 4.136464 4.653194 4.583653 3.877044 23 C 4.717550 5.571831 6.311927 6.615655 6.136517 24 C 4.830146 5.572429 6.004045 6.184105 5.776666 25 C 6.089682 6.658324 6.901710 7.105795 6.845838 26 C 7.166564 7.723516 8.080951 8.394276 8.152858 27 C 8.374548 8.828583 9.053185 9.367120 9.217007 28 C 8.649942 9.005343 9.004101 9.227859 9.162681 29 C 7.792814 8.121767 7.972670 8.082349 8.030899 30 C 6.479091 6.906854 6.853466 6.937793 6.789148 31 C 10.017011 10.301090 10.216740 10.444798 10.447336 32 H 5.568008 6.196332 6.874539 6.464374 5.641609 33 H 5.546598 6.151494 6.027404 4.908683 3.894591 34 H 1.082955 2.109839 3.401342 3.836613 3.432870 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478397 4.387177 4.373180 3.697769 2.727722 37 H 5.536923 6.333494 7.163363 7.574205 7.140090 38 H 7.219681 7.851012 8.391779 8.768888 8.464179 39 H 9.239492 9.694937 9.991756 10.363425 10.213709 40 H 8.287976 8.528846 8.198569 8.225852 8.250277 41 H 5.925492 6.327830 6.123361 6.072063 5.924741 42 H 4.312698 5.251534 5.268016 4.250251 2.950194 43 H 4.672540 5.867711 6.283113 5.519451 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772636 2.485600 1.400608 31 C 8.831384 7.726926 6.621295 5.705640 4.230649 32 H 6.305190 7.330633 9.053273 9.468567 10.898866 33 H 5.003982 6.455415 8.789816 8.599751 9.773826 34 H 2.962808 3.063373 4.266277 4.680917 6.028118 35 H 4.866808 5.269603 6.682024 6.286953 6.999437 36 H 1.085497 2.131482 4.486514 3.911611 4.944732 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293333 4.840445 2.722219 2.734421 2.162253 39 H 8.228326 6.868846 5.067701 4.654370 3.406352 40 H 6.951784 6.156548 5.896937 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676202 2.146871 42 H 2.751451 4.143653 6.478289 6.199566 7.344287 43 H 3.083852 4.111741 6.089260 6.130077 7.404826 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920917 13.241768 13.624818 12.751726 11.375629 33 H 11.052162 12.175068 12.160354 11.019374 9.770318 34 H 6.958722 8.237785 8.685554 7.971915 6.641777 35 H 8.126963 8.983070 8.853452 7.840545 6.847917 36 H 6.263547 7.328265 7.311891 6.226944 4.936422 37 H 2.911914 4.245797 5.282115 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408342 2.155151 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603058 9.718225 9.743295 8.659598 7.392038 43 H 8.494841 9.710472 9.963990 9.061163 7.747541 31 32 33 34 35 31 C 0.000000 32 H 15.038366 0.000000 33 H 13.451062 4.167932 0.000000 34 H 10.082547 5.538396 6.120250 0.000000 35 H 9.980254 7.909703 7.018534 4.186002 0.000000 36 H 8.631216 6.871829 4.861297 3.973707 5.112439 37 H 6.624394 9.746582 9.767504 4.957665 7.475116 38 H 4.586959 11.773171 11.262456 6.851274 8.501616 39 H 2.673584 14.054987 13.153405 9.021962 9.904717 40 H 2.673909 13.227838 11.204142 8.587579 8.001080 41 H 4.600792 10.747734 8.889135 6.239867 6.156462 42 H 11.051655 5.193965 2.567905 4.797548 6.237044 43 H 11.325469 4.806531 3.519914 4.758670 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612540 2.250496 0.000000 39 H 8.327213 4.698249 2.460649 0.000000 40 H 6.549910 6.332831 4.958746 4.300927 0.000000 41 H 4.134333 4.786139 4.295675 4.958126 2.483392 42 H 2.487266 7.485554 8.830579 10.684799 8.928106 43 H 3.236231 6.968635 8.521787 10.577350 9.502983 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124346 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270194 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7318167490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000025 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2630 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2635 632. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000253 -0.000000048 -0.000000945 2 9 -0.000000223 0.000001094 0.000000369 3 9 -0.000000205 0.000001451 0.000000727 4 8 -0.000000041 0.000000978 -0.000000857 5 1 -0.000000058 0.000001265 -0.000001135 6 7 -0.000000484 0.000002604 -0.000000012 7 7 -0.000000309 0.000002111 -0.000000745 8 7 -0.000000275 0.000001830 -0.000000434 9 7 0.000000144 -0.000000753 -0.000000171 10 7 0.000000514 -0.000003892 0.000000767 11 6 -0.000000367 0.000002494 -0.000000962 12 6 -0.000000161 0.000002257 0.000000089 13 6 -0.000000147 0.000001136 -0.000000366 14 6 0.000000030 0.000000913 -0.000000466 15 6 -0.000000279 0.000000842 0.000000048 16 6 -0.000000164 0.000000862 0.000000030 17 6 -0.000000208 0.000001396 0.000000513 18 6 -0.000000216 0.000000655 0.000001149 19 6 -0.000000406 0.000001153 0.000001152 20 6 -0.000000450 0.000001180 0.000000675 21 6 -0.000000205 0.000000256 0.000000193 22 6 0.000000160 -0.000000227 -0.000000240 23 6 0.000000290 -0.000000939 -0.000000743 24 6 0.000000215 -0.000001085 -0.000000391 25 6 0.000000304 -0.000001644 0.000000034 26 6 0.000000361 -0.000002054 -0.000000220 27 6 0.000000527 -0.000002572 -0.000000157 28 6 0.000000377 -0.000002881 0.000000413 29 6 0.000000213 -0.000002450 0.000000842 30 6 0.000000237 -0.000001786 0.000000513 31 6 0.000000414 -0.000003191 0.000000961 32 1 -0.000000384 0.000002907 -0.000001058 33 1 -0.000000403 0.000002161 0.000000207 34 1 -0.000000112 0.000000825 -0.000000353 35 1 -0.000000295 0.000000915 0.000001382 36 1 -0.000000057 0.000000250 0.000000189 37 1 0.000000281 -0.000001178 -0.000001099 38 1 0.000000420 -0.000002124 -0.000000791 39 1 0.000000537 -0.000003030 -0.000000305 40 1 0.000000212 -0.000002375 0.000001205 41 1 0.000000126 -0.000001414 0.000000720 42 1 -0.000000123 0.000001122 0.000000020 43 1 -0.000000046 0.000000985 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003892 RMS 0.000001125 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 0.000000070 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 88 DE= 2.05D-11 DEPred=-3.75D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00210 0.00257 0.00600 0.00810 Eigenvalues --- 0.01199 0.01416 0.01578 0.01687 0.01736 Eigenvalues --- 0.01813 0.01910 0.01922 0.01990 0.02099 Eigenvalues --- 0.02123 0.02141 0.02151 0.02165 0.02192 Eigenvalues --- 0.02199 0.02215 0.02236 0.02271 0.02391 Eigenvalues --- 0.02441 0.02522 0.02556 0.02580 0.02619 Eigenvalues --- 0.03119 0.03609 0.04677 0.05319 0.05664 Eigenvalues --- 0.05936 0.05988 0.06694 0.06991 0.07451 Eigenvalues --- 0.07849 0.08380 0.09125 0.10245 0.12035 Eigenvalues --- 0.12946 0.14130 0.15488 0.15840 0.15925 Eigenvalues --- 0.15982 0.15994 0.16004 0.16021 0.16089 Eigenvalues --- 0.16421 0.16931 0.18051 0.19430 0.21087 Eigenvalues --- 0.21991 0.22339 0.22822 0.22915 0.23786 Eigenvalues --- 0.23980 0.24340 0.24422 0.24661 0.24998 Eigenvalues --- 0.25203 0.25821 0.26270 0.27479 0.28683 Eigenvalues --- 0.29697 0.29968 0.31081 0.31768 0.32524 Eigenvalues --- 0.32945 0.33319 0.34316 0.34557 0.34878 Eigenvalues --- 0.35094 0.35101 0.35271 0.35290 0.35394 Eigenvalues --- 0.35437 0.35459 0.35557 0.35773 0.35977 Eigenvalues --- 0.36105 0.36325 0.38110 0.39948 0.41936 Eigenvalues --- 0.42513 0.43695 0.45532 0.45773 0.46264 Eigenvalues --- 0.46409 0.47812 0.48061 0.48490 0.49481 Eigenvalues --- 0.50448 0.51007 0.51693 0.52140 0.53130 Eigenvalues --- 0.54820 0.55466 0.56886 0.58863 0.60297 Eigenvalues --- 0.64426 0.67625 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.71430180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56259 0.43741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.383033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612458 5.315375 7.281415 2 9 0 -1.115666 7.945817 3.831340 3 9 0 3.888868 9.618386 3.864491 4 8 0 3.105081 5.629129 4.901135 5 1 0 3.257142 5.388172 3.965632 6 7 0 5.277069 7.434508 0.956573 7 7 0 4.369521 6.034426 2.467818 8 7 0 4.958082 7.079219 3.088892 9 7 0 2.047202 7.544767 8.477737 10 7 0 -0.367723 9.397625 15.460577 11 6 0 4.583859 6.293977 1.190481 12 6 0 5.490529 7.902966 2.173903 13 6 0 4.934244 7.174464 4.540283 14 6 0 3.530654 6.931664 5.060430 15 6 0 2.415899 8.011410 4.920368 16 6 0 1.057798 7.521395 4.582090 17 6 0 0.114241 8.377794 4.147364 18 6 0 0.348414 9.808792 4.259083 19 6 0 1.637510 10.186847 4.202999 20 6 0 2.661781 9.350708 4.358437 21 6 0 3.062543 7.583975 6.292785 22 6 0 2.279385 6.924848 7.358512 23 6 0 0.980484 5.534074 8.859925 24 6 0 1.311168 6.769202 9.346575 25 6 0 0.950134 7.317847 10.667416 26 6 0 0.332489 6.522199 11.641508 27 6 0 -0.010096 7.052462 12.875035 28 6 0 0.268353 8.396460 13.151363 29 6 0 0.890036 9.200418 12.190005 30 6 0 1.226938 8.659698 10.958139 31 6 0 -0.083988 8.951145 14.430568 32 1 0 4.227321 5.638169 0.409546 33 1 0 6.007555 8.813865 2.438679 34 1 0 0.825958 6.470194 4.700488 35 1 0 -0.477030 10.446122 4.570756 36 1 0 3.689880 8.376073 6.689436 37 1 0 0.405154 4.750919 9.331410 38 1 0 0.122609 5.476840 11.442807 39 1 0 -0.487270 6.433492 13.626304 40 1 0 1.103929 10.240049 12.411319 41 1 0 1.708146 9.272584 10.205380 42 1 0 5.317382 8.152113 4.821929 43 1 0 5.576958 6.395811 4.960065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124930 0.000000 3 F 5.947548 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067646 4.278320 0.977931 0.000000 6 N 7.610764 7.028000 3.892609 4.851442 4.161974 7 N 5.593670 5.966563 3.876401 2.772022 1.974456 8 N 5.646378 6.180019 2.862191 2.969948 2.553724 9 N 2.567174 5.635032 5.382720 4.192954 5.145284 10 N 9.353319 11.743353 12.354615 11.737280 12.702327 11 C 6.847362 6.495174 4.322619 4.049415 3.206575 12 C 6.915327 6.811075 2.892416 4.277674 3.810840 13 C 4.690872 6.139951 2.742674 2.421592 2.516691 14 C 3.350320 4.911971 2.962611 1.379523 1.912004 15 C 3.672692 3.696246 2.422166 2.480042 2.915578 16 C 3.529947 2.338313 3.595453 2.806035 3.125345 17 C 4.630911 1.341323 3.983327 4.131398 4.341508 18 C 5.560854 2.407732 3.567461 5.047874 5.299877 19 C 5.762683 3.569359 2.346562 4.838796 5.070191 20 C 5.092032 4.064561 1.349584 3.786976 4.026220 21 C 2.868220 4.862826 3.273874 2.399984 3.205474 22 C 1.743887 5.000969 4.696144 2.898166 3.850847 23 C 1.714327 5.957938 7.077759 4.493882 5.399868 24 C 2.543477 6.139362 6.694449 4.927457 5.886307 25 C 3.989182 7.168948 7.759409 6.383225 7.345736 26 C 4.701613 8.069856 9.094845 7.342852 8.292086 27 C 6.077725 9.154714 10.147699 8.678323 9.634426 28 C 6.764318 9.432997 10.042272 9.152672 10.117327 29 C 6.301565 8.687011 8.859000 8.413570 9.368924 30 C 4.985120 7.535827 7.637068 7.028447 7.982466 31 C 8.197997 10.696667 11.307997 10.583763 11.548715 32 H 7.359639 6.751402 5.281413 4.629673 3.694522 33 H 7.416765 7.309808 2.677503 4.962921 4.650993 34 H 2.934855 2.588973 4.471177 2.437633 2.760696 35 H 6.167512 2.684422 4.499447 6.011996 6.316097 36 H 3.746198 5.607772 3.092450 3.329521 4.066193 37 H 2.445132 6.539957 8.106522 5.261957 6.109951 38 H 4.422997 8.097136 9.421676 7.191092 8.108101 39 H 6.776183 9.930928 11.161860 9.469982 10.413544 40 H 7.129301 9.154570 9.010584 9.037038 9.975303 41 H 4.921202 7.096662 6.714313 6.584922 7.511491 42 H 5.274715 6.512138 2.259933 3.356486 3.552070 43 H 4.719457 6.961879 3.799332 2.588716 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617660 6.142443 0.000000 10 N 15.687053 14.232511 13.667398 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191880 14.597562 13 C 3.609449 2.431811 1.454707 4.896497 12.341237 14 C 4.488258 2.868862 2.438500 3.775515 11.377230 15 C 4.922477 3.706765 3.268942 3.606739 10.989365 16 C 5.563647 4.201039 4.199687 4.019394 11.130760 17 C 6.142127 5.140005 5.125373 4.814810 11.369306 18 C 6.390262 5.798601 5.483517 5.080229 11.231891 19 C 5.600093 5.264725 4.682391 5.042005 11.461976 20 C 4.699386 4.181930 3.470505 4.539577 11.508154 21 C 5.779413 4.328933 3.756697 2.409662 9.955123 22 C 7.087361 5.392625 5.042708 1.300336 8.874979 23 C 9.194306 7.252238 7.177296 2.307995 7.766163 24 C 9.303932 7.563777 7.249461 1.377726 6.863548 25 C 10.631860 8.976234 8.576398 2.459623 5.388563 26 C 11.808853 10.034547 9.739282 3.741034 4.831527 27 C 13.044148 11.337001 10.975067 4.879658 3.508947 28 C 13.218377 11.684901 11.179535 5.072718 2.596034 29 C 12.188293 10.800520 10.192092 4.226245 3.509628 30 C 10.859833 9.426210 8.851237 2.840475 4.833159 31 C 14.580455 13.093830 12.552298 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572266 16.179662 33 H 2.152411 3.226342 2.129124 7.332477 14.510505 34 H 5.895692 4.210884 4.476896 4.112634 11.214912 35 H 7.432482 6.882911 6.562956 5.482163 10.940727 36 H 6.022576 4.875169 4.031635 2.566610 9.718057 37 H 10.053611 8.029476 8.069644 3.351218 7.730194 38 H 11.847448 9.944726 9.784544 4.095366 5.635198 39 H 13.955347 12.176184 11.878798 5.845188 3.487826 40 H 12.509890 11.279386 10.571328 4.860800 3.489042 41 H 10.082468 8.799911 8.125105 2.466791 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126522 43 H 4.146899 2.792811 2.085987 5.114030 12.434262 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621682 1.516433 0.000000 15 C 4.643456 4.124098 2.680859 1.558252 0.000000 16 C 5.044073 5.059058 3.892164 2.586815 1.482898 17 C 5.750037 5.746693 4.983454 3.820583 2.455483 18 C 6.301527 5.866984 5.296093 4.364250 2.818222 19 C 5.736782 4.917225 4.478467 3.862046 2.419304 20 C 4.803533 3.856159 3.151697 2.664490 1.473072 21 C 5.478321 4.791874 2.596580 1.470828 1.576190 22 C 6.614621 6.176434 3.879820 2.616659 2.672788 23 C 8.507770 8.405656 6.081317 4.784641 4.870084 24 C 8.801035 8.378527 6.032526 4.829447 4.728089 25 C 10.201204 9.648695 7.309956 6.184376 5.971436 26 C 11.284955 10.869565 8.486990 7.328473 7.192501 27 C 12.578097 12.062108 9.691722 8.580183 8.371484 28 C 12.888240 12.166318 9.869879 8.845984 8.515250 29 C 11.961658 11.098208 8.886977 7.934164 7.522607 30 C 10.595881 9.793552 7.559029 6.563245 6.187777 31 C 14.288080 13.505546 11.231963 10.244190 9.878078 32 H 1.080307 3.136552 4.463510 4.877417 5.409348 33 H 3.151943 1.080351 2.873390 4.068329 4.438773 34 H 5.145194 5.494970 4.171292 2.767290 2.225221 35 H 7.367439 6.915512 6.323493 5.352824 3.797247 36 H 5.947506 4.884281 2.758834 2.182964 2.210341 37 H 9.279942 9.328791 7.024324 5.724130 5.842190 38 H 11.210738 10.982406 8.583624 7.380109 7.363792 39 H 13.430767 13.001958 10.606490 9.474496 9.311902 40 H 12.393086 11.380198 9.274823 8.418430 7.924799 41 H 9.920193 8.982588 6.848587 5.939019 5.479308 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899536 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731683 4.056138 3.629444 2.650218 22 C 3.091385 4.136468 4.653197 4.583656 3.877044 23 C 4.717552 5.571835 6.311931 6.615659 6.136517 24 C 4.830146 5.572432 6.004047 6.184107 5.776664 25 C 6.089681 6.658323 6.901710 7.105795 6.845836 26 C 7.166579 7.723539 8.080974 8.394292 8.152864 27 C 8.374558 8.828601 9.053204 9.367133 9.217011 28 C 8.649937 9.005337 9.004096 9.227855 9.162676 29 C 7.792794 8.121739 7.972641 8.082328 8.030886 30 C 6.479070 6.906824 6.853435 6.937771 6.789133 31 C 10.017005 10.301083 10.216733 10.444792 10.447331 32 H 5.567993 6.196310 6.874515 6.464355 5.641596 33 H 5.546601 6.151496 6.027407 4.908686 3.894595 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727719 37 H 5.536923 6.333497 7.163365 7.574207 7.140090 38 H 7.219710 7.851056 8.391822 8.768917 8.464191 39 H 9.239511 9.694968 9.991788 10.363447 10.213717 40 H 8.287945 8.528800 8.198520 8.225816 8.250256 41 H 5.925454 6.327775 6.123303 6.072021 5.924716 42 H 4.312701 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772633 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230649 32 H 6.305185 7.330629 9.053270 9.468563 10.898861 33 H 5.003984 6.455416 8.789817 8.599752 9.773826 34 H 2.962808 3.063373 4.266277 4.680915 6.028115 35 H 4.866811 5.269609 6.682031 6.286959 6.999440 36 H 1.085497 2.131482 4.486515 3.911611 4.944732 37 H 4.931650 3.482964 1.080108 2.212364 2.944662 38 H 6.293327 4.840441 2.722223 2.734421 2.162253 39 H 8.228322 6.868844 5.067703 4.654369 3.406352 40 H 6.951788 6.156550 5.896934 4.634909 3.406481 41 H 4.471487 3.734010 4.039331 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199566 7.344288 43 H 3.083855 4.111742 6.089260 6.130079 7.404830 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241765 13.624812 12.751718 11.375621 33 H 11.052157 12.175064 12.160356 11.019382 9.770326 34 H 6.958734 8.237793 8.685547 7.971895 6.641755 35 H 8.126994 8.983095 8.853448 7.840511 6.847882 36 H 6.263541 7.328261 7.311893 6.226953 4.936432 37 H 2.911918 4.245799 5.282114 5.310811 4.312786 38 H 1.084578 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603048 9.718218 9.743298 8.659612 7.392053 43 H 8.494829 9.710464 9.963998 9.061187 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038359 0.000000 33 H 13.451065 4.167933 0.000000 34 H 10.082539 5.538386 6.120255 0.000000 35 H 9.980247 7.909678 7.018536 4.186002 0.000000 36 H 8.631218 6.871825 4.861297 3.973706 5.112440 37 H 6.624392 9.746580 9.767506 4.957663 7.475120 38 H 4.586960 11.773170 11.262444 6.851301 8.501672 39 H 2.673584 14.054984 13.153398 9.021979 9.904759 40 H 2.673909 13.227828 11.204155 8.587549 8.001020 41 H 4.600792 10.747724 8.889149 6.239830 6.156393 42 H 11.051660 5.193965 2.567905 4.797551 6.237049 43 H 11.325479 4.806533 3.519913 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612527 2.250509 0.000000 39 H 8.327205 4.698253 2.460649 0.000000 40 H 6.549923 6.332825 4.958746 4.300927 0.000000 41 H 4.134352 4.786132 4.295675 4.958126 2.483392 42 H 2.487267 7.485554 8.830559 10.684786 8.928129 43 H 3.236237 6.968636 8.521759 10.577333 9.503018 41 42 43 41 H 0.000000 42 H 6.577505 0.000000 43 H 7.124385 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270199 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323058833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000024 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000164 -0.000000233 -0.000000937 2 9 -0.000000246 0.000001127 0.000000401 3 9 -0.000000330 0.000001412 0.000000707 4 8 -0.000000004 0.000000918 -0.000000843 5 1 -0.000000084 0.000001342 -0.000001065 6 7 -0.000000434 0.000002679 -0.000000333 7 7 -0.000000250 0.000002051 -0.000000820 8 7 -0.000000236 0.000001718 -0.000000349 9 7 0.000000064 -0.000000635 0.000000036 10 7 0.000000486 -0.000003783 0.000000974 11 6 -0.000000255 0.000002721 -0.000000761 12 6 -0.000000364 0.000002171 -0.000000186 13 6 -0.000000135 0.000001207 -0.000000353 14 6 -0.000000142 0.000000797 -0.000000338 15 6 -0.000000141 0.000000874 0.000000199 16 6 -0.000000150 0.000000885 0.000000054 17 6 -0.000000243 0.000001045 0.000000465 18 6 -0.000000287 0.000001117 0.000001016 19 6 -0.000000414 0.000001089 0.000001181 20 6 -0.000000237 0.000001159 0.000000760 21 6 0.000000037 0.000000335 -0.000000129 22 6 -0.000000011 -0.000000205 -0.000000304 23 6 0.000000251 -0.000000897 -0.000000798 24 6 0.000000243 -0.000001083 -0.000000295 25 6 0.000000271 -0.000001685 -0.000000035 26 6 0.000000389 -0.000002134 -0.000000327 27 6 0.000000432 -0.000002681 -0.000000101 28 6 0.000000384 -0.000002712 0.000000522 29 6 0.000000272 -0.000002357 0.000000798 30 6 0.000000235 -0.000001775 0.000000532 31 6 0.000000464 -0.000003404 0.000000668 32 1 -0.000000335 0.000002908 -0.000000949 33 1 -0.000000367 0.000002135 0.000000260 34 1 -0.000000090 0.000000871 -0.000000385 35 1 -0.000000331 0.000000830 0.000001413 36 1 -0.000000054 0.000000172 0.000000243 37 1 0.000000351 -0.000001133 -0.000001094 38 1 0.000000427 -0.000002040 -0.000000770 39 1 0.000000516 -0.000003016 -0.000000308 40 1 0.000000246 -0.000002432 0.000001217 41 1 0.000000155 -0.000001452 0.000000754 42 1 -0.000000190 0.000001064 0.000000018 43 1 -0.000000059 0.000001027 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003783 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 0.000000114 RMS 0.000000031 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 89 DE= -1.36D-11 DEPred=-1.38D-11 R= 9.86D-01 Trust test= 9.86D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00162 0.00215 0.00555 0.00773 Eigenvalues --- 0.01167 0.01396 0.01576 0.01694 0.01732 Eigenvalues --- 0.01804 0.01908 0.01925 0.01973 0.02098 Eigenvalues --- 0.02125 0.02144 0.02165 0.02166 0.02191 Eigenvalues --- 0.02204 0.02227 0.02237 0.02269 0.02384 Eigenvalues --- 0.02424 0.02512 0.02564 0.02578 0.02622 Eigenvalues --- 0.03082 0.03557 0.04705 0.05284 0.05588 Eigenvalues --- 0.05835 0.05980 0.06693 0.06758 0.07474 Eigenvalues --- 0.07825 0.08336 0.09130 0.10433 0.12078 Eigenvalues --- 0.12921 0.14011 0.15522 0.15844 0.15881 Eigenvalues --- 0.15975 0.15992 0.16002 0.16011 0.16094 Eigenvalues --- 0.16429 0.16985 0.18058 0.19502 0.21093 Eigenvalues --- 0.21963 0.22356 0.22715 0.22863 0.23775 Eigenvalues --- 0.23978 0.24355 0.24380 0.24666 0.24996 Eigenvalues --- 0.25209 0.25757 0.26244 0.27478 0.28626 Eigenvalues --- 0.29256 0.29904 0.30976 0.31686 0.32504 Eigenvalues --- 0.32881 0.33380 0.34324 0.34580 0.34876 Eigenvalues --- 0.34987 0.35108 0.35275 0.35285 0.35385 Eigenvalues --- 0.35424 0.35451 0.35554 0.35752 0.35956 Eigenvalues --- 0.36106 0.36185 0.38262 0.39862 0.41898 Eigenvalues --- 0.42513 0.43441 0.45371 0.45773 0.46165 Eigenvalues --- 0.46359 0.47763 0.48019 0.48580 0.49457 Eigenvalues --- 0.50539 0.51209 0.51744 0.52107 0.52911 Eigenvalues --- 0.54699 0.55421 0.56916 0.58910 0.60398 Eigenvalues --- 0.64419 0.67244 1.29646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.79173469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43482 0.56518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 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-0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.026034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612512 5.315351 7.281434 2 9 0 -1.115670 7.945806 3.831394 3 9 0 3.888864 9.618382 3.864488 4 8 0 3.105096 5.629122 4.901135 5 1 0 3.257137 5.388173 3.965626 6 7 0 5.277054 7.434524 0.956558 7 7 0 4.369486 6.034451 2.467799 8 7 0 4.958073 7.079226 3.088877 9 7 0 2.047214 7.544761 8.477737 10 7 0 -0.367776 9.397653 15.460545 11 6 0 4.583821 6.294007 1.190462 12 6 0 5.490532 7.902969 2.173890 13 6 0 4.934251 7.174462 4.540268 14 6 0 3.530667 6.931658 5.060429 15 6 0 2.415909 8.011401 4.920378 16 6 0 1.057805 7.521384 4.582114 17 6 0 0.114242 8.377783 4.147403 18 6 0 0.348413 9.808781 4.259123 19 6 0 1.637508 10.186839 4.203026 20 6 0 2.661783 9.350701 4.358449 21 6 0 3.062566 7.583965 6.292789 22 6 0 2.279412 6.924836 7.358519 23 6 0 0.980528 5.534055 8.859940 24 6 0 1.311188 6.769193 9.346579 25 6 0 0.950138 7.317846 10.667412 26 6 0 0.332456 6.522212 11.641492 27 6 0 -0.010142 7.052482 12.875011 28 6 0 0.268329 8.396474 13.151345 29 6 0 0.890047 9.200419 12.189999 30 6 0 1.226963 8.659691 10.958140 31 6 0 -0.084028 8.951168 14.430542 32 1 0 4.227264 5.638212 0.409525 33 1 0 6.007579 8.813855 2.438669 34 1 0 0.825968 6.470183 4.700513 35 1 0 -0.477027 10.446109 4.570808 36 1 0 3.689903 8.376065 6.689436 37 1 0 0.405212 4.750892 9.331430 38 1 0 0.122555 5.476857 11.442786 39 1 0 -0.487346 6.433522 13.626270 40 1 0 1.103956 10.240046 12.411317 41 1 0 1.708198 9.272567 10.205390 42 1 0 5.317392 8.152109 4.821916 43 1 0 5.576970 6.395806 4.960039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124944 0.000000 3 F 5.947552 5.276738 0.000000 4 O 2.827027 4.932163 4.195608 0.000000 5 H 3.701983 5.067636 4.278315 0.977931 0.000000 6 N 7.610770 7.028015 3.892604 4.851450 4.161983 7 N 5.593665 5.966540 3.876377 2.772020 1.974457 8 N 5.646377 6.180020 2.862184 2.969950 2.553729 9 N 2.567173 5.634996 5.382717 4.192955 5.145282 10 N 9.353320 11.743269 12.354604 11.737283 12.702326 11 C 6.847363 6.495164 4.322598 4.049419 3.206581 12 C 6.915332 6.811098 2.892423 4.277680 3.810849 13 C 4.690867 6.139952 2.742674 2.421592 2.516694 14 C 3.350318 4.911972 2.962612 1.379523 1.912003 15 C 3.672699 3.696246 2.422166 2.480041 2.915569 16 C 3.529959 2.338312 3.595453 2.806035 3.125334 17 C 4.630924 1.341323 3.983327 4.131399 4.341497 18 C 5.560866 2.407731 3.567461 5.047874 5.299867 19 C 5.762692 3.569360 2.346562 4.838797 5.070182 20 C 5.092039 4.064562 1.349584 3.786976 4.026212 21 C 2.868220 4.862823 3.273876 2.399984 3.205472 22 C 1.743887 5.000957 4.696145 2.898166 3.850844 23 C 1.714327 5.957924 7.077760 4.493881 5.399865 24 C 2.543478 6.139326 6.694447 4.927458 5.886305 25 C 3.989182 7.168894 7.759404 6.383227 7.345735 26 C 4.701613 8.069779 9.094839 7.342858 8.292088 27 C 6.077725 9.154630 10.147690 8.678328 9.634427 28 C 6.764319 9.432924 10.042263 9.152675 10.117326 29 C 6.301566 8.686958 8.858992 8.413570 9.368920 30 C 4.985121 7.535787 7.637061 7.028446 7.982462 31 C 8.197998 10.696588 11.307986 10.583766 11.548714 32 H 7.359640 6.751379 5.281387 4.629677 3.694526 33 H 7.416773 7.309847 2.677532 4.962930 4.651002 34 H 2.934867 2.588974 4.471177 2.437634 2.760686 35 H 6.167524 2.684421 4.499447 6.011996 6.316086 36 H 3.746196 5.607768 3.092454 3.329522 4.066193 37 H 2.445132 6.539950 8.106524 5.261955 6.109947 38 H 4.422998 8.097049 9.421672 7.191101 8.108107 39 H 6.776184 9.930831 11.161852 9.469989 10.413547 40 H 7.129302 9.154527 9.010574 9.037036 9.975297 41 H 4.921203 7.096645 6.714308 6.584918 7.511484 42 H 5.274710 6.512141 2.259938 3.356486 3.552074 43 H 4.719447 6.961879 3.799333 2.588713 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617654 6.142446 0.000000 10 N 15.687052 14.232506 13.667405 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420318 12 C 1.321707 2.198746 1.341367 7.191887 14.597570 13 C 3.609449 2.431813 1.454708 4.896505 12.341252 14 C 4.488262 2.868855 2.438500 3.775516 11.377232 15 C 4.922480 3.706743 3.268937 3.606729 10.989345 16 C 5.563656 4.201016 4.199685 4.019372 11.130720 17 C 6.142138 5.139978 5.125371 4.814779 11.369242 18 C 6.390269 5.798572 5.483513 5.080198 11.231820 19 C 5.600096 5.264697 4.682386 5.041983 11.461924 20 C 4.699387 4.181904 3.470499 4.539565 11.508126 21 C 5.779416 4.328924 3.756696 2.409662 9.955122 22 C 7.087365 5.392619 5.042708 1.300335 8.874979 23 C 9.194312 7.252234 7.177297 2.307995 7.766164 24 C 9.303935 7.563772 7.249464 1.377726 6.863549 25 C 10.631862 8.976230 8.576403 2.459623 5.388564 26 C 11.808860 10.034549 9.739293 3.741036 4.831527 27 C 13.044153 11.337002 10.975077 4.879660 3.508947 28 C 13.218378 11.684897 11.179540 5.072718 2.596034 29 C 12.188290 10.800511 10.192092 4.226243 3.509628 30 C 10.859831 9.426200 8.851235 2.840472 4.833159 31 C 14.580455 13.093825 12.552304 6.477350 1.157915 32 H 2.151288 2.100887 3.128823 8.572257 16.179648 33 H 2.152411 3.226342 2.129124 7.332491 14.510521 34 H 5.895703 4.210866 4.476896 4.112613 11.214874 35 H 7.432489 6.882882 6.562952 5.482126 10.940638 36 H 6.022577 4.875162 4.031634 2.566615 9.718063 37 H 10.053616 8.029472 8.069644 3.351218 7.730197 38 H 11.847459 9.944734 9.784560 4.095370 5.635198 39 H 13.955355 12.176188 11.878813 5.845190 3.487826 40 H 12.509884 11.279373 10.571324 4.860796 3.489042 41 H 10.082462 8.799896 8.125097 2.466786 5.651722 42 H 3.931609 3.305279 2.069690 4.942465 12.126538 43 H 4.146896 2.792823 2.085988 5.114046 12.434295 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061081 3.621688 1.516433 0.000000 15 C 4.643443 4.124108 2.680858 1.558251 0.000000 16 C 5.044061 5.059073 3.892164 2.586815 1.482898 17 C 5.750023 5.746712 4.983454 3.820583 2.455483 18 C 6.301508 5.867002 5.296092 4.364249 2.818221 19 C 5.736762 4.917240 4.478466 3.862045 2.419304 20 C 4.803514 3.856170 3.151696 2.664490 1.473072 21 C 5.478317 4.791880 2.596580 1.470828 1.576191 22 C 6.614618 6.176440 3.879822 2.616659 2.672786 23 C 8.507770 8.405662 6.081318 4.784641 4.870083 24 C 8.801033 8.378534 6.032533 4.829448 4.728081 25 C 10.201200 9.648703 7.309966 6.184378 5.971424 26 C 11.284956 10.869578 8.487010 7.328478 7.192485 27 C 12.578096 12.062121 9.691741 8.580188 8.371466 28 C 12.888234 12.166326 9.869893 8.845986 8.515234 29 C 11.961648 11.098211 8.886984 7.934162 7.522594 30 C 10.595872 9.793555 7.559033 6.563243 6.187766 31 C 14.288074 13.505554 11.231978 10.244192 9.878060 32 H 1.080307 3.136551 4.463512 4.877413 5.409328 33 H 3.151943 1.080351 2.873389 4.068339 4.438795 34 H 5.145188 5.494985 4.171292 2.767290 2.225221 35 H 7.367420 6.915529 6.323491 5.352823 3.797246 36 H 5.947501 4.884285 2.758836 2.182964 2.210341 37 H 9.279943 9.328796 7.024323 5.724129 5.842191 38 H 11.210744 10.982424 8.583649 7.380119 7.363776 39 H 13.430768 13.001974 10.606514 9.474503 9.311882 40 H 12.393073 11.380197 9.274824 8.418427 7.924786 41 H 9.920180 8.982586 6.848582 5.939013 5.479302 42 H 4.144651 2.665350 1.087161 2.176873 2.906561 43 H 3.899541 3.168855 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056134 3.629442 2.650218 22 C 3.091378 4.136458 4.653187 4.583649 3.877041 23 C 4.717546 5.571826 6.311923 6.615653 6.136516 24 C 4.830126 5.572403 6.004019 6.184087 5.776655 25 C 6.089653 6.658281 6.901666 7.105764 6.845820 26 C 7.166540 7.723480 8.080913 8.394250 8.152842 27 C 8.374517 8.828536 9.053136 9.367085 9.216986 28 C 8.649900 9.005280 9.004034 9.227810 9.162653 29 C 7.792767 8.121697 7.972595 8.082294 8.030867 30 C 6.479048 6.906791 6.853399 6.937745 6.789119 31 C 10.016966 10.301021 10.216666 10.444743 10.447305 32 H 5.567972 6.196284 6.874485 6.464325 5.641570 33 H 5.546630 6.151532 6.027444 4.908722 3.894625 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161884 3.331238 36 H 3.478394 4.387174 4.373174 3.697765 2.727719 37 H 5.536922 6.333493 7.163362 7.574206 7.140090 38 H 7.219667 7.850990 8.391757 8.768873 8.464170 39 H 9.239464 9.694895 9.991712 10.363394 10.213690 40 H 8.287923 8.528765 8.198481 8.225786 8.250239 41 H 5.925444 6.327760 6.123286 6.072007 5.924707 42 H 4.312703 5.251540 5.268021 4.250258 2.950201 43 H 4.672538 5.867709 6.283111 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305179 7.330624 9.053268 9.468556 10.898852 33 H 5.003996 6.455428 8.789827 8.599765 9.773841 34 H 2.962807 3.063365 4.266270 4.680895 6.028087 35 H 4.866806 5.269597 6.682020 6.286924 6.999386 36 H 1.085497 2.131484 4.486516 3.911615 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293332 4.840445 2.722220 2.734422 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676203 2.146871 42 H 2.751454 4.143655 6.478290 6.199573 7.344299 43 H 3.083857 4.111747 6.089263 6.130093 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624800 12.751703 11.375607 33 H 11.052177 12.175083 12.160372 11.019393 9.770335 34 H 6.958696 8.237753 8.685513 7.971870 6.641735 35 H 8.126919 8.983010 8.853371 7.840453 6.847838 36 H 6.263552 7.328271 7.311899 6.226954 4.936432 37 H 2.911916 4.245799 5.282117 5.310816 4.312791 38 H 1.084578 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603067 9.718238 9.743313 8.659618 7.392056 43 H 8.494864 9.710501 9.964027 9.061204 7.747577 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451080 4.167932 0.000000 34 H 10.082502 5.538373 6.120280 0.000000 35 H 9.980163 7.909647 7.018574 4.186002 0.000000 36 H 8.631224 6.871818 4.861307 3.973705 5.112434 37 H 6.624395 9.746579 9.767514 4.957660 7.475116 38 H 4.586959 11.773170 11.262468 6.851258 8.501590 39 H 2.673585 14.054979 13.153420 9.021934 9.904663 40 H 2.673908 13.227809 11.204162 8.587528 8.000971 41 H 4.600791 10.747708 8.889154 6.239821 6.156373 42 H 11.051675 5.193964 2.567905 4.797552 6.237049 43 H 11.325511 4.806541 3.519900 4.758667 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612542 2.250499 0.000000 39 H 8.327217 4.698251 2.460649 0.000000 40 H 6.549921 6.332831 4.958746 4.300927 0.000000 41 H 4.134345 4.786139 4.295675 4.958126 2.483391 42 H 2.487269 7.485553 8.830584 10.684810 8.928131 43 H 3.236241 6.968635 8.521802 10.577377 9.503029 41 42 43 41 H 0.000000 42 H 6.577500 0.000000 43 H 7.124385 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270213 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334467449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000063 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3062 2920. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000050 -0.000000167 -0.000001010 2 9 -0.000000282 0.000001161 0.000000301 3 9 -0.000000466 0.000001395 0.000000776 4 8 0.000000038 0.000000987 -0.000001112 5 1 -0.000000072 0.000001345 -0.000000840 6 7 -0.000000333 0.000002895 -0.000000277 7 7 -0.000000068 0.000001844 -0.000000891 8 7 -0.000000246 0.000001891 -0.000000385 9 7 0.000000157 -0.000000670 -0.000000016 10 7 0.000000481 -0.000003729 0.000001136 11 6 -0.000000511 0.000002435 -0.000000546 12 6 -0.000000341 0.000002341 -0.000000163 13 6 -0.000000066 0.000001240 -0.000000456 14 6 -0.000000154 0.000000499 -0.000000396 15 6 -0.000000197 0.000001245 0.000000402 16 6 -0.000000050 0.000000957 0.000000086 17 6 -0.000000217 0.000000629 0.000000582 18 6 -0.000000369 0.000001361 0.000001039 19 6 -0.000000070 0.000001072 0.000001055 20 6 -0.000000310 0.000000962 0.000000740 21 6 -0.000000138 0.000000431 -0.000000351 22 6 0.000000196 -0.000000240 -0.000000231 23 6 0.000000252 -0.000000922 -0.000000868 24 6 0.000000212 -0.000001057 -0.000000153 25 6 0.000000268 -0.000001711 -0.000000102 26 6 0.000000412 -0.000002189 -0.000000315 27 6 0.000000452 -0.000002497 0.000000068 28 6 0.000000360 -0.000002662 0.000000652 29 6 0.000000207 -0.000002385 0.000000861 30 6 0.000000151 -0.000001693 0.000000579 31 6 0.000000560 -0.000003632 0.000000213 32 1 -0.000000307 0.000002848 -0.000000958 33 1 -0.000000396 0.000002138 0.000000296 34 1 -0.000000101 0.000000981 -0.000000412 35 1 -0.000000420 0.000000832 0.000001405 36 1 -0.000000092 0.000000120 0.000000289 37 1 0.000000314 -0.000001114 -0.000001055 38 1 0.000000487 -0.000002056 -0.000000758 39 1 0.000000584 -0.000003022 -0.000000343 40 1 0.000000215 -0.000002464 0.000001175 41 1 0.000000118 -0.000001445 0.000000729 42 1 -0.000000239 0.000001005 0.000000024 43 1 -0.000000071 0.000001045 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000083 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 90 DE= 1.68D-11 DEPred=-1.03D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00160 0.00351 0.00595 0.00804 Eigenvalues --- 0.01233 0.01389 0.01569 0.01698 0.01735 Eigenvalues --- 0.01809 0.01903 0.01924 0.01983 0.02099 Eigenvalues --- 0.02126 0.02143 0.02158 0.02165 0.02190 Eigenvalues --- 0.02201 0.02217 0.02224 0.02269 0.02349 Eigenvalues --- 0.02412 0.02510 0.02551 0.02570 0.02619 Eigenvalues --- 0.03115 0.03582 0.04668 0.05285 0.05609 Eigenvalues --- 0.05808 0.05989 0.06716 0.06934 0.07453 Eigenvalues --- 0.07821 0.08398 0.09117 0.10089 0.11968 Eigenvalues --- 0.12874 0.14227 0.15521 0.15872 0.15933 Eigenvalues --- 0.15978 0.15998 0.16003 0.16023 0.16093 Eigenvalues --- 0.16381 0.16982 0.18078 0.19455 0.21055 Eigenvalues --- 0.21999 0.22335 0.22809 0.22908 0.23862 Eigenvalues --- 0.23965 0.24336 0.24430 0.24650 0.24999 Eigenvalues --- 0.25185 0.25756 0.26129 0.27565 0.28660 Eigenvalues --- 0.29730 0.30161 0.31220 0.31829 0.32551 Eigenvalues --- 0.32914 0.33347 0.34331 0.34628 0.34855 Eigenvalues --- 0.35099 0.35185 0.35273 0.35299 0.35407 Eigenvalues --- 0.35444 0.35471 0.35551 0.35766 0.35975 Eigenvalues --- 0.36081 0.36562 0.38281 0.39831 0.41860 Eigenvalues --- 0.42513 0.43353 0.45081 0.45789 0.46290 Eigenvalues --- 0.46580 0.47830 0.48057 0.48692 0.49264 Eigenvalues --- 0.50605 0.51157 0.51855 0.52191 0.53450 Eigenvalues --- 0.54480 0.55380 0.56915 0.58885 0.60367 Eigenvalues --- 0.64420 0.68087 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.34570923D-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: 0.35593 0.64407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000031 0.000004 NO Predicted change in Energy=-4.184837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612458 5.315375 7.281416 2 9 0 -1.115668 7.945805 3.831336 3 9 0 3.888862 9.618386 3.864486 4 8 0 3.105084 5.629129 4.901136 5 1 0 3.257144 5.388173 3.965633 6 7 0 5.277072 7.434510 0.956574 7 7 0 4.369524 6.034428 2.467819 8 7 0 4.958083 7.079222 3.088893 9 7 0 2.047199 7.544769 8.477737 10 7 0 -0.367715 9.397623 15.460581 11 6 0 4.583863 6.293979 1.190482 12 6 0 5.490530 7.902969 2.173904 13 6 0 4.934243 7.174469 4.540283 14 6 0 3.530654 6.931665 5.060431 15 6 0 2.415896 8.011410 4.920368 16 6 0 1.057797 7.521391 4.582089 17 6 0 0.114239 8.377786 4.147361 18 6 0 0.348407 9.808786 4.259076 19 6 0 1.637503 10.186843 4.202993 20 6 0 2.661776 9.350707 4.358435 21 6 0 3.062541 7.583977 6.292784 22 6 0 2.279382 6.924850 7.358512 23 6 0 0.980484 5.534075 8.859926 24 6 0 1.311166 6.769203 9.346576 25 6 0 0.950133 7.317848 10.667416 26 6 0 0.332473 6.522205 11.641503 27 6 0 -0.010110 7.052467 12.875030 28 6 0 0.268357 8.396459 13.151366 29 6 0 0.890054 9.200413 12.190014 30 6 0 1.226953 8.659694 10.958147 31 6 0 -0.083982 8.951144 14.430571 32 1 0 4.227328 5.638168 0.409548 33 1 0 6.007554 8.813869 2.438680 34 1 0 0.825959 6.470190 4.700488 35 1 0 -0.477038 10.446114 4.570747 36 1 0 3.689877 8.376076 6.689435 37 1 0 0.405158 4.750918 9.331412 38 1 0 0.122579 5.476849 11.442796 39 1 0 -0.487296 6.433500 13.626294 40 1 0 1.103961 10.240040 12.411333 41 1 0 1.708174 9.272576 10.205392 42 1 0 5.317378 8.152119 4.821930 43 1 0 5.576960 6.395818 4.960067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947548 5.276736 0.000000 4 O 2.827031 4.932160 4.195608 0.000000 5 H 3.701987 5.067643 4.278318 0.977931 0.000000 6 N 7.610766 7.028001 3.892608 4.851444 4.161976 7 N 5.593672 5.966563 3.876399 2.772022 1.974457 8 N 5.646380 6.180018 2.862190 2.969949 2.553725 9 N 2.567174 5.635033 5.382722 4.192954 5.145284 10 N 9.353319 11.743362 12.354619 11.737280 12.702327 11 C 6.847364 6.495175 4.322616 4.049416 3.206576 12 C 6.915328 6.811077 2.892415 4.277675 3.810841 13 C 4.690873 6.139950 2.742673 2.421593 2.516691 14 C 3.350320 4.911971 2.962612 1.379523 1.912004 15 C 3.672692 3.696247 2.422166 2.480042 2.915577 16 C 3.529946 2.338313 3.595452 2.806034 3.125343 17 C 4.630910 1.341323 3.983326 4.131398 4.341505 18 C 5.560854 2.407732 3.567461 5.047874 5.299876 19 C 5.762682 3.569359 2.346561 4.838796 5.070189 20 C 5.092032 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000968 4.696145 2.898167 3.850847 23 C 1.714327 5.957938 7.077760 4.493882 5.399868 24 C 2.543478 6.139364 6.694451 4.927458 5.886308 25 C 3.989182 7.168951 7.759411 6.383226 7.345737 26 C 4.701613 8.069849 9.094847 7.342853 8.292087 27 C 6.077725 9.154710 10.147701 8.678324 9.634427 28 C 6.764318 9.433004 10.042275 9.152673 10.117328 29 C 6.301565 8.687028 8.859004 8.413570 9.368924 30 C 4.985121 7.535844 7.637072 7.028447 7.982466 31 C 8.197997 10.696676 11.308000 10.583764 11.548715 32 H 7.359641 6.751402 5.281410 4.629674 3.694523 33 H 7.416766 7.309810 2.677504 4.962922 4.650993 34 H 2.934853 2.588973 4.471176 2.437633 2.760695 35 H 6.167512 2.684422 4.499447 6.011996 6.316095 36 H 3.746198 5.607774 3.092454 3.329521 4.066193 37 H 2.445132 6.539958 8.106524 5.261958 6.109951 38 H 4.422997 8.097119 9.421677 7.191094 8.108103 39 H 6.776183 9.930918 11.161862 9.469983 10.413545 40 H 7.129302 9.154595 9.010589 9.037037 9.975302 41 H 4.921203 7.096689 6.714319 6.584922 7.511491 42 H 5.274715 6.512136 2.259933 3.356486 3.552071 43 H 4.719458 6.961879 3.799331 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617660 6.142443 0.000000 10 N 15.687054 14.232511 13.667398 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420326 12 C 1.321707 2.198747 1.341367 7.191881 14.597562 13 C 3.609450 2.431811 1.454707 4.896497 12.341235 14 C 4.488259 2.868862 2.438501 3.775515 11.377230 15 C 4.922479 3.706766 3.268942 3.606739 10.989366 16 C 5.563650 4.201040 4.199688 4.019394 11.130764 17 C 6.142128 5.140004 5.125373 4.814811 11.369314 18 C 6.390262 5.798600 5.483517 5.080232 11.231901 19 C 5.600093 5.264724 4.682390 5.042007 11.461982 20 C 4.699387 4.181929 3.470505 4.539578 11.508157 21 C 5.779414 4.328933 3.756697 2.409662 9.955122 22 C 7.087363 5.392626 5.042708 1.300336 8.874979 23 C 9.194308 7.252240 7.177297 2.307995 7.766163 24 C 9.303933 7.563778 7.249462 1.377726 6.863548 25 C 10.631861 8.976235 8.576399 2.459623 5.388563 26 C 11.808856 10.034549 9.739285 3.741035 4.831527 27 C 13.044150 11.337003 10.975068 4.879659 3.508947 28 C 13.218378 11.684902 11.179535 5.072718 2.596034 29 C 12.188294 10.800520 10.192090 4.226245 3.509627 30 C 10.859834 9.426210 8.851235 2.840474 4.833159 31 C 14.580456 13.093830 12.552297 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572267 16.179664 33 H 2.152411 3.226342 2.129124 7.332478 14.510504 34 H 5.895695 4.210885 4.476896 4.112633 11.214915 35 H 7.432482 6.882910 6.562956 5.482166 10.940739 36 H 6.022577 4.875169 4.031635 2.566609 9.718056 37 H 10.053613 8.029477 8.069645 3.351218 7.730195 38 H 11.847451 9.944730 9.784548 4.095367 5.635198 39 H 13.955349 12.176187 11.878801 5.845188 3.487826 40 H 12.509890 11.279385 10.571325 4.860799 3.489042 41 H 10.082468 8.799910 8.125101 2.466789 5.651722 42 H 3.931611 3.305280 2.069690 4.942456 12.126519 43 H 4.146899 2.792812 2.085987 5.114030 12.434258 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621683 1.516433 0.000000 15 C 4.643458 4.124100 2.680859 1.558252 0.000000 16 C 5.044074 5.059060 3.892164 2.586814 1.482898 17 C 5.750037 5.746694 4.983453 3.820583 2.455484 18 C 6.301526 5.866985 5.296093 4.364251 2.818223 19 C 5.736781 4.917225 4.478466 3.862046 2.419304 20 C 4.803533 3.856160 3.151696 2.664491 1.473072 21 C 5.478321 4.791875 2.596579 1.470828 1.576190 22 C 6.614622 6.176435 3.879820 2.616659 2.672788 23 C 8.507771 8.405657 6.081317 4.784641 4.870084 24 C 8.801037 8.378528 6.032526 4.829447 4.728089 25 C 10.201205 9.648696 7.309955 6.184376 5.971437 26 C 11.284957 10.869568 8.486993 7.328474 7.192499 27 C 12.578098 12.062110 9.691724 8.580184 8.371483 28 C 12.888241 12.166318 9.869878 8.845984 8.515252 29 C 11.961659 11.098207 8.886973 7.934163 7.522611 30 C 10.595882 9.793551 7.559025 6.563244 6.187781 31 C 14.288082 13.505546 11.231961 10.244190 9.878080 32 H 1.080307 3.136551 4.463510 4.877417 5.409349 33 H 3.151943 1.080351 2.873390 4.068330 4.438775 34 H 5.145196 5.494971 4.171291 2.767289 2.225221 35 H 7.367438 6.915513 6.323493 5.352825 3.797248 36 H 5.947506 4.884282 2.758833 2.182964 2.210341 37 H 9.279944 9.328793 7.024324 5.724130 5.842191 38 H 11.210740 10.982410 8.583630 7.380112 7.363788 39 H 13.430769 13.001961 10.606494 9.474498 9.311900 40 H 12.393087 11.380195 9.274816 8.418429 7.924804 41 H 9.920193 8.982586 6.848579 5.939017 5.479315 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899536 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731684 4.056139 3.629445 2.650218 22 C 3.091384 4.136467 4.653198 4.583656 3.877044 23 C 4.717551 5.571835 6.311933 6.615659 6.136518 24 C 4.830146 5.572433 6.004050 6.184108 5.776665 25 C 6.089682 6.658327 6.901715 7.105798 6.845837 26 C 7.166575 7.723534 8.080971 8.394290 8.152862 27 C 8.374556 8.828598 9.053203 9.367132 9.217010 28 C 8.649940 9.005343 9.004104 9.227860 9.162679 29 C 7.792802 8.121753 7.972657 8.082340 8.030891 30 C 6.479078 6.906838 6.853451 6.937783 6.789139 31 C 10.017008 10.301090 10.216742 10.444798 10.447334 32 H 5.567994 6.196310 6.874515 6.464354 5.641596 33 H 5.546603 6.151498 6.027408 4.908687 3.894597 34 H 1.082954 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373182 3.697771 2.727721 37 H 5.536924 6.333498 7.163368 7.574208 7.140090 38 H 7.219701 7.851043 8.391812 8.768910 8.464188 39 H 9.239506 9.694961 9.991783 10.363443 10.213715 40 H 8.287957 8.528820 8.198544 8.225833 8.250265 41 H 5.925468 6.327797 6.123329 6.072040 5.924726 42 H 4.312699 5.251536 5.268019 4.250255 2.950197 43 H 4.672538 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132150 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305186 7.330631 9.053272 9.468564 10.898862 33 H 5.003984 6.455417 8.789818 8.599753 9.773827 34 H 2.962808 3.063372 4.266277 4.680915 6.028115 35 H 4.866812 5.269610 6.682033 6.286962 6.999446 36 H 1.085497 2.131482 4.486514 3.911611 4.944732 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199566 7.344287 43 H 3.083854 4.111743 6.089260 6.130079 7.404830 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920916 13.241766 13.624814 12.751720 11.375623 33 H 11.052159 12.175066 12.160356 11.019380 9.770324 34 H 6.958730 8.237791 8.685549 7.971902 6.641763 35 H 8.126990 8.983094 8.853458 7.840531 6.847902 36 H 6.263543 7.328262 7.311892 6.226950 4.936429 37 H 2.911917 4.245798 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603051 9.718220 9.743296 8.659606 7.392048 43 H 8.494834 9.710467 9.963995 9.061179 7.747558 31 32 33 34 35 31 C 0.000000 32 H 15.038361 0.000000 33 H 13.451064 4.167932 0.000000 34 H 10.082542 5.538388 6.120257 0.000000 35 H 9.980259 7.909677 7.018538 4.186002 0.000000 36 H 8.631217 6.871825 4.861298 3.973706 5.112444 37 H 6.624393 9.746582 9.767506 4.957664 7.475123 38 H 4.586959 11.773171 11.262448 6.851291 8.501658 39 H 2.673584 14.054986 13.153401 9.021973 9.904752 40 H 2.673909 13.227830 11.204151 8.587560 8.001050 41 H 4.600791 10.747727 8.889145 6.239843 6.156424 42 H 11.051657 5.193965 2.567905 4.797549 6.237048 43 H 11.325476 4.806533 3.519912 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612531 2.250504 0.000000 39 H 8.327207 4.698252 2.460649 0.000000 40 H 6.549919 6.332827 4.958746 4.300927 0.000000 41 H 4.134345 4.786135 4.295675 4.958126 2.483392 42 H 2.487267 7.485554 8.830565 10.684790 8.928121 43 H 3.236235 6.968636 8.521769 10.577339 9.503006 41 42 43 41 H 0.000000 42 H 6.577496 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270197 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7321275678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000053 0.000032 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000194 -0.000000141 -0.000000885 2 9 -0.000000123 0.000001139 0.000000417 3 9 -0.000000134 0.000001460 0.000000712 4 8 -0.000000039 0.000000995 -0.000000811 5 1 -0.000000060 0.000001272 -0.000001131 6 7 -0.000000458 0.000002642 -0.000000128 7 7 -0.000000301 0.000002075 -0.000000775 8 7 -0.000000230 0.000001791 -0.000000420 9 7 0.000000137 -0.000000661 -0.000000075 10 7 0.000000494 -0.000003846 0.000000841 11 6 -0.000000299 0.000002586 -0.000000847 12 6 -0.000000272 0.000002233 -0.000000065 13 6 -0.000000186 0.000001123 -0.000000350 14 6 -0.000000003 0.000000884 -0.000000411 15 6 -0.000000111 0.000000759 0.000000185 16 6 -0.000000226 0.000000914 -0.000000001 17 6 -0.000000319 0.000001363 0.000000414 18 6 -0.000000214 0.000000838 0.000001195 19 6 -0.000000579 0.000001098 0.000001187 20 6 -0.000000440 0.000001182 0.000000645 21 6 -0.000000096 0.000000267 -0.000000052 22 6 0.000000095 -0.000000202 -0.000000247 23 6 0.000000269 -0.000000965 -0.000000771 24 6 0.000000203 -0.000001143 -0.000000403 25 6 0.000000289 -0.000001673 0.000000006 26 6 0.000000330 -0.000002130 -0.000000230 27 6 0.000000482 -0.000002642 -0.000000143 28 6 0.000000375 -0.000002803 0.000000482 29 6 0.000000255 -0.000002402 0.000000812 30 6 0.000000270 -0.000001718 0.000000535 31 6 0.000000440 -0.000003278 0.000000845 32 1 -0.000000378 0.000002910 -0.000001004 33 1 -0.000000374 0.000002144 0.000000237 34 1 -0.000000106 0.000000793 -0.000000354 35 1 -0.000000259 0.000000836 0.000001361 36 1 -0.000000055 0.000000228 0.000000221 37 1 0.000000326 -0.000001137 -0.000001104 38 1 0.000000419 -0.000002074 -0.000000782 39 1 0.000000519 -0.000003029 -0.000000321 40 1 0.000000237 -0.000002392 0.000001202 41 1 0.000000141 -0.000001435 0.000000739 42 1 -0.000000143 0.000001114 0.000000022 43 1 -0.000000067 0.000001024 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003846 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 0.000000227 RMS 0.000000053 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 91 DE= -4.37D-11 DEPred=-4.18D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00178 0.00247 0.00575 0.00845 Eigenvalues --- 0.01148 0.01431 0.01562 0.01686 0.01740 Eigenvalues --- 0.01811 0.01910 0.01912 0.01993 0.02098 Eigenvalues --- 0.02121 0.02136 0.02148 0.02164 0.02190 Eigenvalues --- 0.02194 0.02207 0.02224 0.02268 0.02344 Eigenvalues --- 0.02436 0.02522 0.02560 0.02580 0.02621 Eigenvalues --- 0.03177 0.03575 0.04509 0.05294 0.05671 Eigenvalues --- 0.05951 0.05995 0.06688 0.06851 0.07479 Eigenvalues --- 0.07870 0.08292 0.09143 0.10365 0.12202 Eigenvalues --- 0.12894 0.14171 0.15451 0.15840 0.15896 Eigenvalues --- 0.15982 0.15997 0.16001 0.16013 0.16084 Eigenvalues --- 0.16449 0.16876 0.18075 0.19420 0.21070 Eigenvalues --- 0.21988 0.22308 0.22827 0.22867 0.23791 Eigenvalues --- 0.23986 0.24275 0.24405 0.24635 0.24996 Eigenvalues --- 0.25193 0.25775 0.26272 0.27582 0.28244 Eigenvalues --- 0.28870 0.29626 0.31104 0.31738 0.32190 Eigenvalues --- 0.32572 0.33303 0.34291 0.34572 0.34848 Eigenvalues --- 0.35014 0.35101 0.35260 0.35285 0.35386 Eigenvalues --- 0.35424 0.35451 0.35546 0.35771 0.35961 Eigenvalues --- 0.36065 0.36182 0.37931 0.39878 0.41846 Eigenvalues --- 0.42513 0.43526 0.45505 0.45772 0.46320 Eigenvalues --- 0.46365 0.47708 0.48144 0.48598 0.49334 Eigenvalues --- 0.50322 0.51029 0.51489 0.51992 0.53090 Eigenvalues --- 0.54725 0.55222 0.56925 0.58805 0.59968 Eigenvalues --- 0.64427 0.67100 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.39778005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70976 0.29024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64576 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87040 0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 1.79462 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-0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000014 0.000004 NO Predicted change in Energy=-9.459219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612481 5.315364 7.281423 2 9 0 -1.115667 7.945807 3.831360 3 9 0 3.888865 9.618385 3.864491 4 8 0 3.105089 5.629126 4.901135 5 1 0 3.257142 5.388172 3.965630 6 7 0 5.277061 7.434517 0.956567 7 7 0 4.369505 6.034439 2.467810 8 7 0 4.958078 7.079224 3.088886 9 7 0 2.047209 7.544764 8.477738 10 7 0 -0.367745 9.397638 15.460563 11 6 0 4.583841 6.293992 1.190473 12 6 0 5.490530 7.902969 2.173897 13 6 0 4.934247 7.174464 4.540277 14 6 0 3.530660 6.931661 5.060430 15 6 0 2.415903 8.011406 4.920373 16 6 0 1.057801 7.521389 4.582101 17 6 0 0.114241 8.377786 4.147379 18 6 0 0.348412 9.808785 4.259098 19 6 0 1.637507 10.186841 4.203008 20 6 0 2.661780 9.350704 4.358442 21 6 0 3.062553 7.583971 6.292787 22 6 0 2.279397 6.924843 7.358516 23 6 0 0.980503 5.534066 8.859932 24 6 0 1.311177 6.769197 9.346578 25 6 0 0.950136 7.317847 10.667415 26 6 0 0.332470 6.522206 11.641500 27 6 0 -0.010121 7.052473 12.875023 28 6 0 0.268343 8.396466 13.151356 29 6 0 0.890047 9.200417 12.190005 30 6 0 1.226955 8.659693 10.958142 31 6 0 -0.084005 8.951155 14.430557 32 1 0 4.227295 5.638190 0.409537 33 1 0 6.007564 8.813863 2.438675 34 1 0 0.825963 6.470188 4.700499 35 1 0 -0.477032 10.446113 4.570773 36 1 0 3.689890 8.376069 6.689436 37 1 0 0.405178 4.750908 9.331419 38 1 0 0.122576 5.476850 11.442795 39 1 0 -0.487312 6.433509 13.626286 40 1 0 1.103952 10.240045 12.411322 41 1 0 1.708179 9.272574 10.205389 42 1 0 5.317386 8.152113 4.821924 43 1 0 5.576964 6.395810 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701985 5.067641 4.278318 0.977931 0.000000 6 N 7.610766 7.028002 3.892607 4.851445 4.161978 7 N 5.593668 5.966549 3.876390 2.772021 1.974456 8 N 5.646378 6.180017 2.862188 2.969949 2.553726 9 N 2.567174 5.635020 5.382718 4.192954 5.145284 10 N 9.353319 11.743320 12.354608 11.737281 12.702327 11 C 6.847362 6.495165 4.322609 4.049416 3.206577 12 C 6.915330 6.811083 2.892419 4.277677 3.810844 13 C 4.690871 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915575 16 C 3.529951 2.338312 3.595453 2.806035 3.125340 17 C 4.630915 1.341323 3.983327 4.131398 4.341503 18 C 5.560858 2.407731 3.567461 5.047874 5.299873 19 C 5.762686 3.569359 2.346562 4.838797 5.070187 20 C 5.092035 4.064561 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000966 4.696144 2.898166 3.850846 23 C 1.714327 5.957932 7.077759 4.493882 5.399867 24 C 2.543477 6.139349 6.694447 4.927458 5.886307 25 C 3.989182 7.168928 7.759406 6.383226 7.345736 26 C 4.701613 8.069822 9.094842 7.342856 8.292088 27 C 6.077725 9.154678 10.147694 8.678326 9.634427 28 C 6.764318 9.432969 10.042267 9.152674 10.117327 29 C 6.301565 8.686995 8.858995 8.413570 9.368922 30 C 4.985121 7.535817 7.637064 7.028447 7.982465 31 C 8.197997 10.696636 11.307990 10.583765 11.548714 32 H 7.359639 6.751386 5.281401 4.629674 3.694523 33 H 7.416769 7.309823 2.677516 4.962925 4.650997 34 H 2.934858 2.588973 4.471177 2.437633 2.760692 35 H 6.167517 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607772 3.092452 3.329521 4.066193 37 H 2.445132 6.539954 8.106523 5.261957 6.109950 38 H 4.422998 8.097094 9.421674 7.191097 8.108105 39 H 6.776183 9.930884 11.161855 9.469986 10.413546 40 H 7.129302 9.154561 9.010579 9.037037 9.975300 41 H 4.921203 7.096665 6.714310 6.584920 7.511488 42 H 5.274713 6.512138 2.259934 3.356485 3.552072 43 H 4.719454 6.961878 3.799332 2.588714 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142444 0.000000 10 N 15.687051 14.232508 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896500 12.341243 14 C 4.488259 2.868858 2.438500 3.775515 11.377230 15 C 4.922478 3.706755 3.268939 3.606734 10.989355 16 C 5.563650 4.201027 4.199686 4.019386 11.130742 17 C 6.142129 5.139990 5.125370 4.814800 11.369280 18 C 6.390261 5.798585 5.483514 5.080219 11.231863 19 C 5.600091 5.264711 4.682387 5.041998 11.461955 20 C 4.699385 4.181917 3.470501 4.539572 11.508141 21 C 5.779414 4.328928 3.756696 2.409662 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766163 24 C 9.303933 7.563775 7.249463 1.377726 6.863548 25 C 10.631860 8.976232 8.576400 2.459623 5.388563 26 C 11.808856 10.034548 9.739288 3.741035 4.831526 27 C 13.044150 11.337002 10.975072 4.879659 3.508947 28 C 13.218376 11.684899 11.179537 5.072718 2.596034 29 C 12.188291 10.800515 10.192091 4.226244 3.509627 30 C 10.859831 9.426204 8.851235 2.840474 4.833158 31 C 14.580453 13.093827 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332483 14.510511 34 H 5.895696 4.210875 4.476896 4.112625 11.214895 35 H 7.432481 6.882895 6.562953 5.482152 10.940693 36 H 6.022576 4.875165 4.031634 2.566611 9.718059 37 H 10.053613 8.029475 8.069645 3.351218 7.730195 38 H 11.847453 9.944731 9.784553 4.095368 5.635197 39 H 13.955350 12.176187 11.878806 5.845189 3.487826 40 H 12.509886 11.279379 10.571324 4.860798 3.489041 41 H 10.082464 8.799903 8.125099 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126528 43 H 4.146898 2.792816 2.085987 5.114037 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124102 2.680859 1.558252 0.000000 16 C 5.044066 5.059064 3.892164 2.586815 1.482898 17 C 5.750027 5.746700 4.983453 3.820583 2.455483 18 C 6.301515 5.866990 5.296092 4.364250 2.818222 19 C 5.736770 4.917230 4.478467 3.862046 2.419304 20 C 4.803523 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870083 24 C 8.801034 8.378530 6.032529 4.829447 4.728085 25 C 10.201202 9.648698 7.309960 6.184377 5.971430 26 C 11.284955 10.869572 8.487000 7.328476 7.192493 27 C 12.578096 12.062114 9.691731 8.580186 8.371475 28 C 12.888236 12.166321 9.869885 8.845985 8.515242 29 C 11.961653 11.098208 8.886979 7.934163 7.522601 30 C 10.595876 9.793552 7.559029 6.563244 6.187772 31 C 14.288076 13.505548 11.231969 10.244190 9.878069 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145190 5.494976 4.171292 2.767290 2.225221 35 H 7.367427 6.915518 6.323492 5.352825 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279942 9.328794 7.024324 5.724130 5.842190 38 H 11.210741 10.982415 8.583637 7.380115 7.363783 39 H 13.430767 13.001966 10.606502 9.474500 9.311892 40 H 12.393079 11.380195 9.274821 8.418428 7.924794 41 H 9.920186 8.982585 6.848582 5.939016 5.479307 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091382 4.136465 4.653194 4.583654 3.877043 23 C 4.717549 5.571831 6.311928 6.615657 6.136517 24 C 4.830138 5.572421 6.004037 6.184100 5.776660 25 C 6.089669 6.658307 6.901693 7.105783 6.845829 26 C 7.166560 7.723513 8.080948 8.394274 8.152854 27 C 8.374539 8.828572 9.053175 9.367112 9.216999 28 C 8.649921 9.005315 9.004072 9.227837 9.162666 29 C 7.792784 8.121726 7.972627 8.082317 8.030878 30 C 6.479063 6.906815 6.853426 6.937764 6.789128 31 C 10.016988 10.301058 10.216707 10.444772 10.447319 32 H 5.567981 6.196294 6.874497 6.464337 5.641582 33 H 5.546614 6.151511 6.027422 4.908701 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727720 37 H 5.536922 6.333494 7.163364 7.574206 7.140089 38 H 7.219689 7.851024 8.391791 8.768896 8.464181 39 H 9.239488 9.694934 9.991753 10.363422 10.213704 40 H 8.287938 8.528791 8.198511 8.225808 8.250250 41 H 5.925454 6.327777 6.123305 6.072022 5.924715 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305181 7.330626 9.053269 9.468559 10.898856 33 H 5.003989 6.455421 8.789821 8.599758 9.773832 34 H 2.962807 3.063369 4.266273 4.680906 6.028103 35 H 4.866811 5.269606 6.682028 6.286947 6.999421 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840444 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896935 4.634909 3.406481 41 H 4.471483 3.734008 4.039332 2.676203 2.146871 42 H 2.751453 4.143653 6.478289 6.199569 7.344292 43 H 3.083856 4.111745 6.089262 6.130086 7.404840 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920912 13.241761 13.624806 12.751710 11.375614 33 H 11.052166 12.175073 12.160362 11.019385 9.770329 34 H 6.958716 8.237774 8.685532 7.971885 6.641748 35 H 8.126962 8.983060 8.853419 7.840495 6.847872 36 H 6.263547 7.328266 7.311895 6.226952 4.936431 37 H 2.911917 4.245799 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603057 9.718227 9.743304 8.659612 7.392052 43 H 8.494847 9.710482 9.964011 9.061193 7.747569 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082522 5.538379 6.120266 0.000000 35 H 9.980215 7.909659 7.018552 4.186001 0.000000 36 H 8.631220 6.871821 4.861301 3.973705 5.112441 37 H 6.624393 9.746579 9.767510 4.957660 7.475119 38 H 4.586959 11.773169 11.262456 6.851279 8.501634 39 H 2.673584 14.054981 13.153408 9.021957 9.904716 40 H 2.673908 13.227818 11.204155 8.587542 8.001011 41 H 4.600791 10.747716 8.889149 6.239830 6.156397 42 H 11.051665 5.193964 2.567905 4.797551 6.237049 43 H 11.325493 4.806537 3.519907 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612535 2.250503 0.000000 39 H 8.327211 4.698252 2.460649 0.000000 40 H 6.549921 6.332828 4.958746 4.300927 0.000000 41 H 4.134346 4.786136 4.295675 4.958126 2.483391 42 H 2.487267 7.485554 8.830572 10.684798 8.928127 43 H 3.236238 6.968637 8.521782 10.577356 9.503020 41 42 43 41 H 0.000000 42 H 6.577499 0.000000 43 H 7.124381 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328293660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000022 -0.000012 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1732. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000133 -0.000000216 -0.000000980 2 9 -0.000000311 0.000001101 0.000000362 3 9 -0.000000444 0.000001378 0.000000745 4 8 -0.000000034 0.000000932 -0.000000888 5 1 -0.000000075 0.000001334 -0.000001039 6 7 -0.000000402 0.000002711 -0.000000301 7 7 -0.000000156 0.000001992 -0.000000818 8 7 -0.000000223 0.000001790 -0.000000406 9 7 0.000000052 -0.000000709 0.000000063 10 7 0.000000530 -0.000003816 0.000000969 11 6 -0.000000274 0.000002640 -0.000000720 12 6 -0.000000452 0.000002225 -0.000000156 13 6 -0.000000169 0.000001195 -0.000000374 14 6 -0.000000102 0.000000840 -0.000000337 15 6 -0.000000243 0.000000927 0.000000163 16 6 -0.000000109 0.000000917 0.000000079 17 6 -0.000000177 0.000000971 0.000000509 18 6 -0.000000382 0.000001084 0.000000953 19 6 -0.000000207 0.000001140 0.000001136 20 6 -0.000000167 0.000001111 0.000000816 21 6 0.000000014 0.000000326 -0.000000084 22 6 0.000000026 -0.000000194 -0.000000311 23 6 0.000000245 -0.000000814 -0.000000780 24 6 0.000000242 -0.000001044 -0.000000239 25 6 0.000000263 -0.000001669 -0.000000048 26 6 0.000000444 -0.000002096 -0.000000438 27 6 0.000000416 -0.000002832 -0.000000115 28 6 0.000000421 -0.000002799 0.000000425 29 6 0.000000355 -0.000002256 0.000000652 30 6 0.000000197 -0.000001893 0.000000460 31 6 0.000000352 -0.000003245 0.000000960 32 1 -0.000000302 0.000002882 -0.000000964 33 1 -0.000000394 0.000002132 0.000000257 34 1 -0.000000086 0.000000889 -0.000000398 35 1 -0.000000362 0.000000864 0.000001434 36 1 -0.000000061 0.000000175 0.000000234 37 1 0.000000349 -0.000001144 -0.000001089 38 1 0.000000441 -0.000002042 -0.000000753 39 1 0.000000530 -0.000003029 -0.000000267 40 1 0.000000239 -0.000002398 0.000001238 41 1 0.000000127 -0.000001445 0.000000769 42 1 -0.000000191 0.000001061 0.000000023 43 1 -0.000000052 0.000001022 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 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 0.000000261 RMS 0.000000055 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 92 DE= 2.27D-12 DEPred=-9.46D-12 R=-2.40D-01 Trust test=-2.40D-01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00180 0.00292 0.00581 0.00759 Eigenvalues --- 0.01150 0.01432 0.01559 0.01695 0.01731 Eigenvalues --- 0.01802 0.01893 0.01921 0.01965 0.02095 Eigenvalues --- 0.02117 0.02131 0.02146 0.02164 0.02190 Eigenvalues --- 0.02196 0.02211 0.02222 0.02271 0.02360 Eigenvalues --- 0.02448 0.02521 0.02571 0.02574 0.02634 Eigenvalues --- 0.03146 0.03528 0.04586 0.05245 0.05689 Eigenvalues --- 0.05919 0.05998 0.06693 0.06859 0.07464 Eigenvalues --- 0.07845 0.08335 0.09129 0.10473 0.12013 Eigenvalues --- 0.12980 0.14214 0.15412 0.15845 0.15913 Eigenvalues --- 0.15976 0.15994 0.16003 0.16015 0.16092 Eigenvalues --- 0.16411 0.16887 0.18083 0.19395 0.21080 Eigenvalues --- 0.21964 0.22332 0.22657 0.22854 0.23748 Eigenvalues --- 0.23959 0.24318 0.24404 0.24654 0.24997 Eigenvalues --- 0.25215 0.25786 0.26267 0.27633 0.28703 Eigenvalues --- 0.29123 0.29698 0.30972 0.31824 0.32426 Eigenvalues --- 0.32567 0.33335 0.34337 0.34606 0.34847 Eigenvalues --- 0.35008 0.35109 0.35267 0.35292 0.35395 Eigenvalues --- 0.35423 0.35451 0.35553 0.35762 0.35962 Eigenvalues --- 0.36108 0.36214 0.38090 0.39987 0.41957 Eigenvalues --- 0.42513 0.43672 0.45519 0.45771 0.46203 Eigenvalues --- 0.46415 0.47831 0.47885 0.48652 0.49401 Eigenvalues --- 0.50409 0.50905 0.51769 0.51974 0.52892 Eigenvalues --- 0.54771 0.55383 0.56886 0.58884 0.60165 Eigenvalues --- 0.64426 0.67150 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.49115608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74135 0.25865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14048 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000029 0.000004 NO Predicted change in Energy=-1.859907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612447 5.315382 7.281411 2 9 0 -1.115672 7.945793 3.831322 3 9 0 3.888850 9.618390 3.864475 4 8 0 3.105086 5.629134 4.901139 5 1 0 3.257155 5.388172 3.965638 6 7 0 5.277081 7.434504 0.956578 7 7 0 4.369546 6.034419 2.467829 8 7 0 4.958087 7.079225 3.088899 9 7 0 2.047192 7.544774 8.477735 10 7 0 -0.367688 9.397613 15.460595 11 6 0 4.583887 6.293965 1.190491 12 6 0 5.490528 7.902974 2.173906 13 6 0 4.934240 7.174480 4.540288 14 6 0 3.530650 6.931671 5.060431 15 6 0 2.415889 8.011412 4.920362 16 6 0 1.057792 7.521387 4.582080 17 6 0 0.114231 8.377778 4.147349 18 6 0 0.348394 9.808780 4.259064 19 6 0 1.637489 10.186840 4.202983 20 6 0 2.661765 9.350708 4.358426 21 6 0 3.062531 7.583985 6.292781 22 6 0 2.279373 6.924857 7.358509 23 6 0 0.980476 5.534080 8.859923 24 6 0 1.311160 6.769207 9.346574 25 6 0 0.950131 7.317850 10.667417 26 6 0 0.332451 6.522211 11.641495 27 6 0 -0.010124 7.052471 12.875025 28 6 0 0.268369 8.396455 13.151373 29 6 0 0.890085 9.200404 12.190029 30 6 0 1.226977 8.659688 10.958159 31 6 0 -0.083962 8.951136 14.430582 32 1 0 4.227364 5.638144 0.409560 33 1 0 6.007539 8.813882 2.438679 34 1 0 0.825958 6.470185 4.700479 35 1 0 -0.477054 10.446105 4.570734 36 1 0 3.689863 8.376086 6.689433 37 1 0 0.405152 4.750922 9.331409 38 1 0 0.122535 5.476862 11.442779 39 1 0 -0.487326 6.433508 13.626283 40 1 0 1.104013 10.240025 12.411357 41 1 0 1.708213 9.272566 10.205411 42 1 0 5.317368 8.152134 4.821931 43 1 0 5.576959 6.395835 4.960079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124921 0.000000 3 F 5.947549 5.276734 0.000000 4 O 2.827031 4.932162 4.195608 0.000000 5 H 3.701988 5.067651 4.278319 0.977931 0.000000 6 N 7.610764 7.028006 3.892610 4.851441 4.161973 7 N 5.593673 5.966581 3.876408 2.772023 1.974457 8 N 5.646380 6.180024 2.862193 2.969948 2.553723 9 N 2.567174 5.635040 5.382727 4.192953 5.145285 10 N 9.353320 11.743392 12.354629 11.737279 12.702328 11 C 6.847363 6.495191 4.322623 4.049415 3.206574 12 C 6.915327 6.811075 2.892412 4.277672 3.810838 13 C 4.690875 6.139951 2.742674 2.421593 2.516690 14 C 3.350320 4.911971 2.962613 1.379523 1.912004 15 C 3.672689 3.696247 2.422166 2.480043 2.915581 16 C 3.529941 2.338313 3.595451 2.806036 3.125349 17 C 4.630903 1.341323 3.983325 4.131399 4.341513 18 C 5.560848 2.407732 3.567460 5.047876 5.299883 19 C 5.762677 3.569358 2.346561 4.838796 5.070194 20 C 5.092030 4.064561 1.349584 3.786976 4.026222 21 C 2.868221 4.862826 3.273878 2.399984 3.205474 22 C 1.743887 5.000969 4.696148 2.898166 3.850848 23 C 1.714327 5.957938 7.077762 4.493882 5.399869 24 C 2.543478 6.139371 6.694455 4.927457 5.886308 25 C 3.989182 7.168965 7.759418 6.383225 7.345737 26 C 4.701612 8.069849 9.094852 7.342853 8.292088 27 C 6.077725 9.154717 10.147707 8.678323 9.634427 28 C 6.764319 9.433028 10.042284 9.152672 10.117328 29 C 6.301566 8.687065 8.859015 8.413568 9.368924 30 C 4.985122 7.535878 7.637082 7.028445 7.982467 31 C 8.197998 10.696703 11.308010 10.583762 11.548716 32 H 7.359640 6.751425 5.281420 4.629673 3.694521 33 H 7.416764 7.309800 2.677493 4.962919 4.650989 34 H 2.934850 2.588973 4.471174 2.437633 2.760700 35 H 6.167504 2.684422 4.499447 6.011997 6.316102 36 H 3.746199 5.607774 3.092458 3.329521 4.066193 37 H 2.445132 6.539959 8.106526 5.261958 6.109952 38 H 4.422996 8.097102 9.421680 7.191095 8.108103 39 H 6.776183 9.930916 11.161867 9.469983 10.413545 40 H 7.129303 9.154644 9.010601 9.037035 9.975303 41 H 4.921204 7.096736 6.714330 6.584919 7.511491 42 H 5.274717 6.512134 2.259932 3.356486 3.552070 43 H 4.719462 6.961881 3.799332 2.588719 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617663 6.142443 0.000000 10 N 15.687056 14.232513 13.667395 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816858 15.420330 12 C 1.321707 2.198747 1.341367 7.191879 14.597559 13 C 3.609450 2.431811 1.454707 4.896494 12.341226 14 C 4.488259 2.868866 2.438501 3.775515 11.377228 15 C 4.922481 3.706776 3.268945 3.606742 10.989375 16 C 5.563652 4.201053 4.199691 4.019401 11.130781 17 C 6.142134 5.140022 5.125378 4.814818 11.369337 18 C 6.390270 5.798619 5.483523 5.080238 11.231924 19 C 5.600101 5.264741 4.682396 5.042011 11.462000 20 C 4.699392 4.181943 3.470509 4.539582 11.508168 21 C 5.779415 4.328938 3.756698 2.409662 9.955122 22 C 7.087363 5.392629 5.042709 1.300336 8.874979 23 C 9.194307 7.252241 7.177297 2.307995 7.766164 24 C 9.303933 7.563780 7.249461 1.377726 6.863549 25 C 10.631862 8.976237 8.576397 2.459623 5.388564 26 C 11.808856 10.034552 9.739285 3.741036 4.831527 27 C 13.044151 11.337005 10.975068 4.879660 3.508947 28 C 13.218380 11.684904 11.179532 5.072718 2.596034 29 C 12.188296 10.800522 10.192086 4.226244 3.509628 30 C 10.859835 9.426212 8.851231 2.840473 4.833159 31 C 14.580458 13.093832 12.552295 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572272 16.179672 33 H 2.152411 3.226342 2.129124 7.332474 14.510498 34 H 5.895693 4.210894 4.476898 4.112641 11.214933 35 H 7.432491 6.882929 6.562962 5.482171 10.940767 36 H 6.022579 4.875173 4.031636 2.566607 9.718051 37 H 10.053611 8.029478 8.069644 3.351218 7.730196 38 H 11.847451 9.944732 9.784551 4.095369 5.635198 39 H 13.955350 12.176189 11.878802 5.845190 3.487826 40 H 12.509892 11.279387 10.571319 4.860797 3.489042 41 H 10.082470 8.799913 8.125095 2.466787 5.651722 42 H 3.931611 3.305280 2.069690 4.942453 12.126510 43 H 4.146900 2.792808 2.085987 5.114022 12.434241 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481263 2.537701 0.000000 14 C 4.061085 3.621681 1.516433 0.000000 15 C 4.643466 4.124097 2.680859 1.558252 0.000000 16 C 5.044085 5.059057 3.892164 2.586815 1.482898 17 C 5.750053 5.746693 4.983454 3.820583 2.455484 18 C 6.301545 5.866985 5.296093 4.364251 2.818223 19 C 5.736798 4.917225 4.478466 3.862046 2.419303 20 C 4.803545 3.856159 3.151696 2.664491 1.473072 21 C 5.478325 4.791874 2.596579 1.470828 1.576190 22 C 6.614624 6.176434 3.879820 2.616659 2.672789 23 C 8.507772 8.405656 6.081316 4.784641 4.870084 24 C 8.801039 8.378527 6.032524 4.829447 4.728092 25 C 10.201208 9.648694 7.309951 6.184376 5.971442 26 C 11.284958 10.869568 8.486993 7.328475 7.192500 27 C 12.578101 12.062110 9.691722 8.580185 8.371486 28 C 12.888245 12.166316 9.869871 8.845983 8.515259 29 C 11.961664 11.098203 8.886962 7.934161 7.522622 30 C 10.595887 9.793547 7.559015 6.563242 6.187791 31 C 14.288086 13.505543 11.231954 10.244189 9.878088 32 H 1.080307 3.136551 4.463510 4.877420 5.409360 33 H 3.151943 1.080351 2.873390 4.068326 4.438767 34 H 5.145201 5.494967 4.171292 2.767290 2.225221 35 H 7.367457 6.915513 6.323493 5.352825 3.797248 36 H 5.947510 4.884282 2.758832 2.182964 2.210341 37 H 9.279944 9.328790 7.024323 5.724130 5.842191 38 H 11.210741 10.982412 8.583635 7.380114 7.363785 39 H 13.430770 13.001961 10.606494 9.474499 9.311901 40 H 12.393093 11.380190 9.274801 8.418426 7.924818 41 H 9.920199 8.982581 6.848564 5.939014 5.479330 42 H 4.144652 2.665352 1.087160 2.176872 2.906557 43 H 3.899534 3.168864 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731683 4.056138 3.629443 2.650218 22 C 3.091385 4.136468 4.653197 4.583655 3.877045 23 C 4.717552 5.571835 6.311931 6.615658 6.136518 24 C 4.830152 5.572439 6.004054 6.184111 5.776669 25 C 6.089691 6.658337 6.901724 7.105805 6.845843 26 C 7.166576 7.723533 8.080970 8.394289 8.152864 27 C 8.374561 8.828603 9.053207 9.367135 9.217014 28 C 8.649954 9.005362 9.004122 9.227874 9.162688 29 C 7.792824 8.121783 7.972688 8.082362 8.030906 30 C 6.479099 6.906866 6.853480 6.937803 6.789153 31 C 10.017024 10.301112 10.216764 10.444814 10.447345 32 H 5.568009 6.196332 6.874539 6.464375 5.641611 33 H 5.546594 6.151489 6.027399 4.908678 3.894588 34 H 1.082955 2.109839 3.401342 3.836614 3.432870 35 H 3.303007 2.192452 1.088433 2.161885 3.331239 36 H 3.478397 4.387178 4.373181 3.697770 2.727722 37 H 5.536925 6.333498 7.163367 7.574207 7.140091 38 H 7.219693 7.851030 8.391798 8.768901 8.464185 39 H 9.239506 9.694960 9.991780 10.363442 10.213716 40 H 8.287985 8.528860 8.198586 8.225864 8.250283 41 H 5.925497 6.327837 6.123370 6.072070 5.924744 42 H 4.312698 5.251534 5.268016 4.250251 2.950194 43 H 4.672540 5.867711 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305191 7.330634 9.053273 9.468568 10.898867 33 H 5.003980 6.455413 8.789814 8.599749 9.773822 34 H 2.962809 3.063375 4.266280 4.680922 6.028126 35 H 4.866810 5.269608 6.682030 6.286965 6.999456 36 H 1.085497 2.131481 4.486514 3.911610 4.944730 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293331 4.840444 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156549 5.896937 4.634909 3.406481 41 H 4.471482 3.734008 4.039334 2.676202 2.146871 42 H 2.751451 4.143652 6.478288 6.199563 7.344283 43 H 3.083852 4.111740 6.089258 6.130073 7.404820 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920918 13.241770 13.624820 12.751729 11.375631 33 H 11.052158 12.175063 12.160350 11.019372 9.770316 34 H 6.958733 8.237798 8.685565 7.971924 6.641784 35 H 8.126987 8.983098 8.853479 7.840568 6.847935 36 H 6.263544 7.328262 7.311888 6.226943 4.936421 37 H 2.911915 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603052 9.718218 9.743289 8.659594 7.392036 43 H 8.494831 9.710461 9.963981 9.061158 7.747537 31 32 33 34 35 31 C 0.000000 32 H 15.038369 0.000000 33 H 13.451058 4.167932 0.000000 34 H 10.082559 5.538397 6.120247 0.000000 35 H 9.980284 7.909703 7.018529 4.186002 0.000000 36 H 8.631213 6.871830 4.861295 3.973707 5.112442 37 H 6.624394 9.746583 9.767503 4.957667 7.475120 38 H 4.586959 11.773171 11.262450 6.851285 8.501640 39 H 2.673584 14.054988 13.153400 9.021976 9.904747 40 H 2.673909 13.227841 11.204140 8.587587 8.001101 41 H 4.600792 10.747737 8.889135 6.239871 6.156474 42 H 11.051649 5.193965 2.567905 4.797548 6.237045 43 H 11.325459 4.806530 3.519916 4.758669 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612536 2.250498 0.000000 39 H 8.327209 4.698250 2.460649 0.000000 40 H 6.549909 6.332830 4.958746 4.300927 0.000000 41 H 4.134334 4.786137 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830572 10.684791 8.928104 43 H 3.236231 6.968634 8.521775 10.577338 9.502978 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124345 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270190 0.0637332 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7315415268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000023 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2046 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1877 5. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000270 -0.000000057 -0.000000905 2 9 -0.000000233 0.000001107 0.000000388 3 9 -0.000000234 0.000001453 0.000000763 4 8 -0.000000082 0.000000964 -0.000000751 5 1 -0.000000047 0.000001251 -0.000001218 6 7 -0.000000535 0.000002541 -0.000000107 7 7 -0.000000316 0.000002155 -0.000000811 8 7 -0.000000273 0.000001753 -0.000000325 9 7 0.000000176 -0.000000765 -0.000000061 10 7 0.000000510 -0.000003881 0.000000803 11 6 -0.000000302 0.000002511 -0.000000975 12 6 -0.000000194 0.000002301 0.000000070 13 6 -0.000000128 0.000001137 -0.000000326 14 6 0.000000081 0.000001011 -0.000000482 15 6 -0.000000322 0.000000757 0.000000102 16 6 -0.000000116 0.000000851 0.000000040 17 6 -0.000000204 0.000001399 0.000000459 18 6 -0.000000286 0.000000685 0.000001168 19 6 -0.000000428 0.000001127 0.000001192 20 6 -0.000000316 0.000001200 0.000000572 21 6 -0.000000179 0.000000274 0.000000120 22 6 0.000000123 -0.000000205 -0.000000348 23 6 0.000000252 -0.000000918 -0.000000702 24 6 0.000000173 -0.000001120 -0.000000366 25 6 0.000000306 -0.000001687 0.000000021 26 6 0.000000358 -0.000002048 -0.000000228 27 6 0.000000533 -0.000002643 -0.000000197 28 6 0.000000393 -0.000002821 0.000000435 29 6 0.000000226 -0.000002452 0.000000813 30 6 0.000000245 -0.000001759 0.000000558 31 6 0.000000413 -0.000003206 0.000000887 32 1 -0.000000375 0.000002921 -0.000001035 33 1 -0.000000387 0.000002181 0.000000210 34 1 -0.000000112 0.000000829 -0.000000343 35 1 -0.000000296 0.000000913 0.000001380 36 1 -0.000000051 0.000000236 0.000000185 37 1 0.000000288 -0.000001172 -0.000001106 38 1 0.000000407 -0.000002106 -0.000000782 39 1 0.000000523 -0.000003038 -0.000000300 40 1 0.000000215 -0.000002378 0.000001202 41 1 0.000000121 -0.000001410 0.000000734 42 1 -0.000000132 0.000001101 0.000000011 43 1 -0.000000065 0.000001008 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003881 RMS 0.000001125 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 0.000000066 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 93 DE= 3.09D-11 DEPred=-1.86D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00207 0.00237 0.00611 0.00815 Eigenvalues --- 0.01138 0.01442 0.01569 0.01690 0.01736 Eigenvalues --- 0.01811 0.01914 0.01920 0.01988 0.02098 Eigenvalues --- 0.02115 0.02135 0.02149 0.02162 0.02190 Eigenvalues --- 0.02199 0.02212 0.02218 0.02270 0.02368 Eigenvalues --- 0.02449 0.02516 0.02565 0.02577 0.02618 Eigenvalues --- 0.03145 0.03564 0.04729 0.05287 0.05697 Eigenvalues --- 0.05987 0.05997 0.06690 0.06968 0.07456 Eigenvalues --- 0.07871 0.08328 0.09115 0.10253 0.12013 Eigenvalues --- 0.12959 0.14139 0.15449 0.15843 0.15912 Eigenvalues --- 0.15981 0.15993 0.16003 0.16019 0.16091 Eigenvalues --- 0.16415 0.16913 0.18101 0.19391 0.21107 Eigenvalues --- 0.21965 0.22304 0.22825 0.22897 0.23710 Eigenvalues --- 0.23982 0.24332 0.24430 0.24671 0.24994 Eigenvalues --- 0.25218 0.25698 0.26208 0.27580 0.28693 Eigenvalues --- 0.29726 0.29821 0.30923 0.31811 0.32516 Eigenvalues --- 0.32863 0.33339 0.34340 0.34573 0.34841 Eigenvalues --- 0.35054 0.35097 0.35262 0.35287 0.35392 Eigenvalues --- 0.35430 0.35455 0.35556 0.35772 0.35968 Eigenvalues --- 0.36118 0.36269 0.37992 0.39902 0.41917 Eigenvalues --- 0.42513 0.43746 0.45551 0.45770 0.46198 Eigenvalues --- 0.46403 0.47767 0.47912 0.48553 0.49494 Eigenvalues --- 0.50449 0.50986 0.51836 0.51983 0.52976 Eigenvalues --- 0.54753 0.55453 0.56909 0.58865 0.60214 Eigenvalues --- 0.64427 0.67333 1.29773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.43140708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.50306142D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 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2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 0.00000 -0.00000 -0.00000 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-2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91859 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73690 0.00000 0.00000 0.00001 0.00001 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12657 0.00000 0.00000 0.00002 0.00002 -0.12655 D76 3.00200 0.00000 0.00000 0.00003 0.00003 3.00203 D77 1.19187 0.00000 0.00000 0.00002 0.00002 1.19189 D78 -1.96275 0.00000 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0.00000 3.13735 D97 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 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 0.000036 0.000004 NO Predicted change in Energy=-1.731597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612497 5.315358 7.281428 2 9 0 -1.115668 7.945803 3.831377 3 9 0 3.888864 9.618384 3.864489 4 8 0 3.105095 5.629123 4.901136 5 1 0 3.257142 5.388172 3.965629 6 7 0 5.277056 7.434522 0.956562 7 7 0 4.369493 6.034447 2.467804 8 7 0 4.958075 7.079226 3.088881 9 7 0 2.047215 7.544762 8.477739 10 7 0 -0.367764 9.397647 15.460552 11 6 0 4.583828 6.294002 1.190467 12 6 0 5.490532 7.902969 2.173893 13 6 0 4.934250 7.174464 4.540272 14 6 0 3.530665 6.931659 5.060430 15 6 0 2.415906 8.011404 4.920377 16 6 0 1.057803 7.521385 4.582109 17 6 0 0.114241 8.377782 4.147392 18 6 0 0.348411 9.808781 4.259111 19 6 0 1.637506 10.186838 4.203016 20 6 0 2.661781 9.350702 4.358445 21 6 0 3.062561 7.583968 6.292788 22 6 0 2.279407 6.924839 7.358518 23 6 0 0.980516 5.534061 8.859935 24 6 0 1.311185 6.769194 9.346579 25 6 0 0.950139 7.317846 10.667414 26 6 0 0.332460 6.522210 11.641495 27 6 0 -0.010136 7.052479 12.875016 28 6 0 0.268335 8.396470 13.151350 29 6 0 0.890050 9.200417 12.190003 30 6 0 1.226963 8.659691 10.958143 31 6 0 -0.084019 8.951162 14.430548 32 1 0 4.227274 5.638204 0.409531 33 1 0 6.007574 8.813858 2.438671 34 1 0 0.825966 6.470184 4.700509 35 1 0 -0.477031 10.446109 4.570791 36 1 0 3.689898 8.376067 6.689436 37 1 0 0.405194 4.750901 9.331423 38 1 0 0.122560 5.476856 11.442788 39 1 0 -0.487336 6.433518 13.626275 40 1 0 1.103959 10.240044 12.411321 41 1 0 1.708196 9.272569 10.205392 42 1 0 5.317389 8.152112 4.821920 43 1 0 5.576968 6.395810 4.960045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947550 5.276738 0.000000 4 O 2.827028 4.932163 4.195609 0.000000 5 H 3.701983 5.067639 4.278317 0.977931 0.000000 6 N 7.610768 7.028008 3.892605 4.851448 4.161982 7 N 5.593665 5.966540 3.876381 2.772020 1.974456 8 N 5.646377 6.180017 2.862185 2.969950 2.553728 9 N 2.567174 5.635010 5.382718 4.192954 5.145283 10 N 9.353320 11.743292 12.354606 11.737282 12.702326 11 C 6.847361 6.495160 4.322601 4.049417 3.206579 12 C 6.915331 6.811091 2.892421 4.277679 3.810847 13 C 4.690869 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696246 2.422166 2.480043 2.915573 16 C 3.529952 2.338312 3.595453 2.806036 3.125338 17 C 4.630917 1.341323 3.983328 4.131399 4.341501 18 C 5.560860 2.407731 3.567461 5.047875 5.299871 19 C 5.762687 3.569359 2.346562 4.838797 5.070185 20 C 5.092036 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000962 4.696145 2.898166 3.850845 23 C 1.714327 5.957926 7.077759 4.493881 5.399865 24 C 2.543478 6.139338 6.694447 4.927457 5.886305 25 C 3.989182 7.168911 7.759405 6.383226 7.345735 26 C 4.701613 8.069797 9.094841 7.342857 8.292088 27 C 6.077725 9.154650 10.147692 8.678327 9.634427 28 C 6.764319 9.432945 10.042265 9.152674 10.117326 29 C 6.301565 8.686978 8.858994 8.413569 9.368920 30 C 4.985121 7.535804 7.637063 7.028446 7.982463 31 C 8.197997 10.696610 11.307988 10.583765 11.548714 32 H 7.359637 6.751375 5.281390 4.629674 3.694524 33 H 7.416772 7.309838 2.677527 4.962928 4.651001 34 H 2.934859 2.588973 4.471178 2.437635 2.760690 35 H 6.167518 2.684422 4.499447 6.011997 6.316090 36 H 3.746197 5.607771 3.092453 3.329521 4.066192 37 H 2.445132 6.539948 8.106523 5.261956 6.109948 38 H 4.422998 8.097066 9.421673 7.191099 8.108105 39 H 6.776184 9.930852 11.161853 9.469987 10.413546 40 H 7.129302 9.154547 9.010577 9.037036 9.975298 41 H 4.921203 7.096660 6.714310 6.584919 7.511485 42 H 5.274712 6.512139 2.259936 3.356485 3.552073 43 H 4.719452 6.961878 3.799332 2.588713 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186094 6.617653 6.142444 0.000000 10 N 15.687052 14.232505 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420318 12 C 1.321707 2.198747 1.341367 7.191885 14.597568 13 C 3.609449 2.431812 1.454707 4.896502 12.341248 14 C 4.488261 2.868855 2.438500 3.775516 11.377231 15 C 4.922479 3.706746 3.268938 3.606732 10.989349 16 C 5.563653 4.201018 4.199685 4.019380 11.130729 17 C 6.142133 5.139980 5.125370 4.814791 11.369259 18 C 6.390264 5.798575 5.483512 5.080211 11.231840 19 C 5.600093 5.264699 4.682385 5.041992 11.461939 20 C 4.699385 4.181907 3.470499 4.539570 11.508133 21 C 5.779415 4.328924 3.756695 2.409662 9.955122 22 C 7.087364 5.392619 5.042707 1.300335 8.874979 23 C 9.194310 7.252234 7.177296 2.307995 7.766164 24 C 9.303934 7.563772 7.249463 1.377726 6.863549 25 C 10.631861 8.976229 8.576401 2.459623 5.388563 26 C 11.808859 10.034547 9.739291 3.741036 4.831527 27 C 13.044152 11.337000 10.975075 4.879660 3.508947 28 C 13.218377 11.684896 11.179538 5.072718 2.596034 29 C 12.188290 10.800511 10.192091 4.226244 3.509627 30 C 10.859831 9.426200 8.851235 2.840473 4.833158 31 C 14.580454 13.093824 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572257 16.179648 33 H 2.152411 3.226342 2.129124 7.332489 14.510518 34 H 5.895701 4.210869 4.476896 4.112619 11.214881 35 H 7.432485 6.882884 6.562951 5.482142 10.940663 36 H 6.022577 4.875162 4.031633 2.566613 9.718062 37 H 10.053614 8.029472 8.069644 3.351218 7.730196 38 H 11.847457 9.944731 9.784557 4.095369 5.635198 39 H 13.955353 12.176186 11.878810 5.845189 3.487826 40 H 12.509884 11.279374 10.571323 4.860797 3.489041 41 H 10.082462 8.799897 8.125097 2.466787 5.651722 42 H 3.931610 3.305279 2.069690 4.942461 12.126534 43 H 4.146897 2.792820 2.085988 5.114041 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643445 4.124107 2.680858 1.558252 0.000000 16 C 5.044061 5.059071 3.892164 2.586815 1.482898 17 C 5.750021 5.746707 4.983453 3.820583 2.455484 18 C 6.301508 5.866997 5.296092 4.364250 2.818222 19 C 5.736762 4.917236 4.478466 3.862046 2.419303 20 C 4.803515 3.856167 3.151696 2.664491 1.473072 21 C 5.478316 4.791879 2.596580 1.470828 1.576190 22 C 6.614617 6.176439 3.879821 2.616659 2.672786 23 C 8.507768 8.405661 6.081318 4.784641 4.870082 24 C 8.801032 8.378533 6.032531 4.829447 4.728082 25 C 10.201199 9.648701 7.309963 6.184377 5.971426 26 C 11.284954 10.869576 8.487006 7.328477 7.192487 27 C 12.578094 12.062118 9.691738 8.580187 8.371469 28 C 12.888234 12.166324 9.869890 8.845985 8.515237 29 C 11.961649 11.098210 8.886981 7.934162 7.522597 30 C 10.595873 9.793554 7.559031 6.563243 6.187769 31 C 14.288073 13.505552 11.231974 10.244191 9.878063 32 H 1.080307 3.136551 4.463511 4.877412 5.409331 33 H 3.151943 1.080351 2.873389 4.068338 4.438792 34 H 5.145188 5.494983 4.171292 2.767290 2.225221 35 H 7.367419 6.915525 6.323492 5.352824 3.797247 36 H 5.947501 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328796 7.024324 5.724129 5.842188 38 H 11.210741 10.982421 8.583645 7.380117 7.363777 39 H 13.430767 13.001971 10.606510 9.474502 9.311885 40 H 12.393075 11.380197 9.274822 8.418427 7.924790 41 H 9.920181 8.982586 6.848581 5.939014 5.479305 42 H 4.144651 2.665351 1.087161 2.176873 2.906561 43 H 3.899540 3.168856 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091380 4.136462 4.653192 4.583653 3.877043 23 C 4.717545 5.571826 6.311924 6.615654 6.136516 24 C 4.830131 5.572412 6.004028 6.184094 5.776658 25 C 6.089659 6.658293 6.901680 7.105774 6.845825 26 C 7.166547 7.723493 8.080928 8.394261 8.152848 27 C 8.374525 8.828551 9.053153 9.367097 9.216992 28 C 8.649909 9.005296 9.004052 9.227824 9.162659 29 C 7.792775 8.121712 7.972612 8.082307 8.030874 30 C 6.479056 6.906805 6.853415 6.937756 6.789125 31 C 10.016974 10.301038 10.216685 10.444758 10.447312 32 H 5.567973 6.196283 6.874485 6.464325 5.641571 33 H 5.546625 6.151525 6.027437 4.908715 3.894620 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727721 37 H 5.536918 6.333490 7.163360 7.574204 7.140088 38 H 7.219674 7.851003 8.391770 8.768882 8.464175 39 H 9.239472 9.694910 9.991729 10.363406 10.213696 40 H 8.287931 8.528780 8.198499 8.225800 8.250246 41 H 5.925451 6.327772 6.123300 6.072018 5.924713 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230648 32 H 6.305178 7.330623 9.053266 9.468555 10.898852 33 H 5.003994 6.455425 8.789825 8.599762 9.773838 34 H 2.962807 3.063367 4.266268 4.680899 6.028093 35 H 4.866809 5.269603 6.682022 6.286936 6.999404 36 H 1.085497 2.131483 4.486515 3.911614 4.944737 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722221 2.734422 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951784 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039333 2.676203 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089264 6.130090 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455805 3.723067 32 H 11.920908 13.241756 13.624800 12.751704 11.375608 33 H 11.052173 12.175080 12.160369 11.019390 9.770333 34 H 6.958703 8.237760 8.685519 7.971876 6.641741 35 H 8.126938 8.983032 8.853394 7.840476 6.847857 36 H 6.263550 7.328269 7.311897 6.226953 4.936431 37 H 2.911916 4.245799 5.282116 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603064 9.718234 9.743309 8.659615 7.392054 43 H 8.494858 9.710494 9.964020 9.061199 7.747573 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451077 4.167932 0.000000 34 H 10.082509 5.538373 6.120276 0.000000 35 H 9.980188 7.909647 7.018567 4.186001 0.000000 36 H 8.631223 6.871817 4.861305 3.973705 5.112439 37 H 6.624394 9.746577 9.767513 4.957655 7.475114 38 H 4.586959 11.773167 11.262464 6.851263 8.501608 39 H 2.673584 14.054978 13.153417 9.021941 9.904685 40 H 2.673908 13.227811 11.204160 8.587535 8.000994 41 H 4.600791 10.747709 8.889152 6.239826 6.156391 42 H 11.051671 5.193964 2.567905 4.797552 6.237049 43 H 11.325504 4.806540 3.519902 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612540 2.250501 0.000000 39 H 8.327216 4.698251 2.460649 0.000000 40 H 6.549921 6.332830 4.958746 4.300927 0.000000 41 H 4.134345 4.786137 4.295675 4.958126 2.483391 42 H 2.487267 7.485554 8.830580 10.684806 8.928128 43 H 3.236239 6.968638 8.521796 10.577370 9.503024 41 42 43 41 H 0.000000 42 H 6.577498 0.000000 43 H 7.124381 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332789619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000043 -0.000021 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3155 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3248 240. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000114 -0.000000229 -0.000000932 2 9 -0.000000528 0.000001066 0.000000294 3 9 -0.000000685 0.000001355 0.000000794 4 8 -0.000000034 0.000001030 -0.000000937 5 1 -0.000000089 0.000001313 -0.000001061 6 7 -0.000000485 0.000002611 -0.000000213 7 7 -0.000000083 0.000001919 -0.000000999 8 7 -0.000000097 0.000001902 -0.000000261 9 7 -0.000000013 -0.000000722 0.000000057 10 7 0.000000532 -0.000003798 0.000001092 11 6 -0.000000316 0.000002576 -0.000000820 12 6 -0.000000483 0.000002355 -0.000000221 13 6 -0.000000244 0.000001239 -0.000000297 14 6 -0.000000158 0.000000928 -0.000000241 15 6 -0.000000504 0.000000865 0.000000053 16 6 0.000000073 0.000000947 0.000000134 17 6 0.000000067 0.000000744 0.000000623 18 6 -0.000000646 0.000001062 0.000000890 19 6 -0.000000052 0.000001552 0.000001037 20 6 0.000000268 0.000000761 0.000000958 21 6 0.000000131 0.000000350 -0.000000139 22 6 0.000000050 -0.000000158 -0.000000374 23 6 0.000000187 -0.000000788 -0.000000806 24 6 0.000000293 -0.000001011 -0.000000162 25 6 0.000000243 -0.000001680 -0.000000060 26 6 0.000000452 -0.000002089 -0.000000465 27 6 0.000000416 -0.000002644 -0.000000061 28 6 0.000000401 -0.000002696 0.000000613 29 6 0.000000288 -0.000002360 0.000000807 30 6 0.000000172 -0.000001898 0.000000487 31 6 0.000000441 -0.000003404 0.000000501 32 1 -0.000000255 0.000002857 -0.000000941 33 1 -0.000000406 0.000002139 0.000000285 34 1 -0.000000079 0.000001014 -0.000000437 35 1 -0.000000400 0.000000892 0.000001453 36 1 -0.000000090 0.000000142 0.000000241 37 1 0.000000359 -0.000001164 -0.000001061 38 1 0.000000430 -0.000002053 -0.000000766 39 1 0.000000528 -0.000003031 -0.000000295 40 1 0.000000267 -0.000002450 0.000001222 41 1 0.000000164 -0.000001455 0.000000760 42 1 -0.000000220 0.000001011 0.000000004 43 1 -0.000000008 0.000000998 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000113 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 94 DE= -2.55D-11 DEPred=-1.73D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00172 0.00357 0.00561 0.00772 Eigenvalues --- 0.01056 0.01447 0.01562 0.01695 0.01737 Eigenvalues --- 0.01795 0.01888 0.01933 0.01969 0.02094 Eigenvalues --- 0.02111 0.02129 0.02146 0.02160 0.02188 Eigenvalues --- 0.02203 0.02207 0.02220 0.02269 0.02370 Eigenvalues --- 0.02435 0.02522 0.02559 0.02602 0.02763 Eigenvalues --- 0.03099 0.03448 0.04685 0.05247 0.05698 Eigenvalues --- 0.05997 0.06051 0.06729 0.06760 0.07494 Eigenvalues --- 0.07855 0.08254 0.09124 0.10874 0.12420 Eigenvalues --- 0.12918 0.14123 0.15400 0.15691 0.15872 Eigenvalues --- 0.15974 0.15992 0.16003 0.16012 0.16086 Eigenvalues --- 0.16419 0.16974 0.18119 0.19363 0.21117 Eigenvalues --- 0.21878 0.22290 0.22444 0.22896 0.23724 Eigenvalues --- 0.23924 0.24301 0.24385 0.24690 0.24995 Eigenvalues --- 0.25217 0.25665 0.26247 0.27484 0.28238 Eigenvalues --- 0.28761 0.29685 0.30962 0.31621 0.32299 Eigenvalues --- 0.32648 0.33316 0.34314 0.34627 0.34830 Eigenvalues --- 0.34929 0.35104 0.35247 0.35281 0.35381 Eigenvalues --- 0.35416 0.35447 0.35560 0.35740 0.35948 Eigenvalues --- 0.36080 0.36143 0.37828 0.39861 0.41849 Eigenvalues --- 0.42512 0.43343 0.45242 0.45771 0.46322 Eigenvalues --- 0.46425 0.47684 0.47977 0.49133 0.49314 Eigenvalues --- 0.50141 0.51293 0.51915 0.52132 0.53108 Eigenvalues --- 0.54877 0.55433 0.56882 0.58888 0.60166 Eigenvalues --- 0.64406 0.67069 1.29464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.36474368D-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: 0.23278 0.76722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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-0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 -0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 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 0.000023 0.000004 NO Predicted change in Energy=-3.419364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612496 5.315361 7.281428 2 9 0 -1.115668 7.945783 3.831360 3 9 0 3.888855 9.618390 3.864492 4 8 0 3.105099 5.629127 4.901138 5 1 0 3.257154 5.388173 3.965633 6 7 0 5.277049 7.434526 0.956564 7 7 0 4.369514 6.034439 2.467812 8 7 0 4.958078 7.079231 3.088885 9 7 0 2.047210 7.544765 8.477738 10 7 0 -0.367744 9.397642 15.460562 11 6 0 4.583843 6.293993 1.190474 12 6 0 5.490517 7.902982 2.173894 13 6 0 4.934249 7.174474 4.540275 14 6 0 3.530664 6.931665 5.060431 15 6 0 2.415900 8.011404 4.920374 16 6 0 1.057802 7.521378 4.582103 17 6 0 0.114238 8.377769 4.147378 18 6 0 0.348400 9.808769 4.259092 19 6 0 1.637493 10.186834 4.203004 20 6 0 2.661771 9.350703 4.358441 21 6 0 3.062555 7.583974 6.292787 22 6 0 2.279403 6.924843 7.358518 23 6 0 0.980516 5.534062 8.859936 24 6 0 1.311182 6.769197 9.346579 25 6 0 0.950138 7.317847 10.667415 26 6 0 0.332426 6.522221 11.641483 27 6 0 -0.010164 7.052488 12.875006 28 6 0 0.268344 8.396469 13.151356 29 6 0 0.890091 9.200406 12.190022 30 6 0 1.226999 8.659681 10.958159 31 6 0 -0.084004 8.951159 14.430557 32 1 0 4.227301 5.638186 0.409540 33 1 0 6.007543 8.813882 2.438668 34 1 0 0.825969 6.470176 4.700505 35 1 0 -0.477048 10.446094 4.570764 36 1 0 3.689888 8.376076 6.689435 37 1 0 0.405200 4.750899 9.331425 38 1 0 0.122494 5.476875 11.442764 39 1 0 -0.487391 6.433535 13.626255 40 1 0 1.104030 10.240024 12.411352 41 1 0 1.708257 9.272551 10.205419 42 1 0 5.317384 8.152125 4.821921 43 1 0 5.576970 6.395823 4.960052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947548 5.276738 0.000000 4 O 2.827030 4.932159 4.195608 0.000000 5 H 3.701986 5.067640 4.278319 0.977931 0.000000 6 N 7.610763 7.027992 3.892607 4.851442 4.161974 7 N 5.593668 5.966551 3.876397 2.772020 1.974455 8 N 5.646377 6.180014 2.862190 2.969948 2.553724 9 N 2.567173 5.635019 5.382715 4.192954 5.145284 10 N 9.353321 11.743322 12.354603 11.737282 12.702328 11 C 6.847361 6.495161 4.322614 4.049415 3.206575 12 C 6.915327 6.811073 2.892416 4.277674 3.810840 13 C 4.690870 6.139949 2.742674 2.421592 2.516691 14 C 3.350319 4.911970 2.962611 1.379523 1.912004 15 C 3.672695 3.696246 2.422166 2.480042 2.915576 16 C 3.529952 2.338312 3.595454 2.806034 3.125340 17 C 4.630917 1.341323 3.983328 4.131397 4.341502 18 C 5.560861 2.407731 3.567461 5.047873 5.299872 19 C 5.762688 3.569360 2.346561 4.838797 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273873 2.399984 3.205473 22 C 1.743887 5.000966 4.696142 2.898166 3.850847 23 C 1.714327 5.957933 7.077757 4.493882 5.399868 24 C 2.543478 6.139348 6.694444 4.927458 5.886308 25 C 3.989182 7.168926 7.759402 6.383227 7.345737 26 C 4.701613 8.069791 9.094836 7.342859 8.292091 27 C 6.077726 9.154651 10.147688 8.678329 9.634430 28 C 6.764320 9.432970 10.042262 9.152674 10.117328 29 C 6.301566 8.687023 8.858992 8.413568 9.368921 30 C 4.985122 7.535848 7.637062 7.028444 7.982464 31 C 8.197998 10.696638 11.307985 10.583766 11.548716 32 H 7.359638 6.751384 5.281407 4.629673 3.694521 33 H 7.416766 7.309810 2.677507 4.962922 4.650994 34 H 2.934858 2.588973 4.471179 2.437633 2.760694 35 H 6.167522 2.684421 4.499447 6.011996 6.316092 36 H 3.746197 5.607773 3.092448 3.329521 4.066193 37 H 2.445132 6.539957 8.106521 5.261957 6.109950 38 H 4.422998 8.097037 9.421668 7.191105 8.108110 39 H 6.776184 9.930840 11.161848 9.469991 10.413550 40 H 7.129303 9.154608 9.010577 9.037032 9.975298 41 H 4.921204 7.096724 6.714310 6.584915 7.511485 42 H 5.274713 6.512139 2.259933 3.356485 3.552071 43 H 4.719454 6.961877 3.799332 2.588714 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186090 6.617658 6.142444 0.000000 10 N 15.687048 14.232509 13.667400 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191880 14.597562 13 C 3.609449 2.431812 1.454707 4.896501 12.341243 14 C 4.488257 2.868860 2.438500 3.775515 11.377230 15 C 4.922474 3.706758 3.268939 3.606734 10.989354 16 C 5.563643 4.201030 4.199684 4.019385 11.130742 17 C 6.142119 5.139992 5.125368 4.814800 11.369282 18 C 6.390251 5.798587 5.483511 5.080221 11.231866 19 C 5.600084 5.264714 4.682386 5.041999 11.461955 20 C 4.699381 4.181922 3.470502 4.539571 11.508139 21 C 5.779412 4.328930 3.756696 2.409662 9.955121 22 C 7.087360 5.392623 5.042707 1.300335 8.874979 23 C 9.194305 7.252237 7.177296 2.307995 7.766165 24 C 9.303930 7.563776 7.249463 1.377726 6.863549 25 C 10.631858 8.976233 8.576400 2.459622 5.388564 26 C 11.808856 10.034553 9.739294 3.741037 4.831527 27 C 13.044149 11.337005 10.975077 4.879660 3.508947 28 C 13.218374 11.684900 11.179536 5.072717 2.596034 29 C 12.188286 10.800513 10.192085 4.226242 3.509628 30 C 10.859826 9.426202 8.851229 2.840470 4.833159 31 C 14.580451 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572261 16.179655 33 H 2.152411 3.226343 2.129125 7.332480 14.510507 34 H 5.895692 4.210879 4.476895 4.112622 11.214893 35 H 7.432471 6.882897 6.562951 5.482156 10.940699 36 H 6.022575 4.875167 4.031634 2.566612 9.718058 37 H 10.053610 8.029474 8.069643 3.351218 7.730199 38 H 11.847456 9.944738 9.784565 4.095373 5.635197 39 H 13.955351 12.176192 11.878814 5.845191 3.487826 40 H 12.509879 11.279375 10.571314 4.860794 3.489042 41 H 10.082456 8.799899 8.125087 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126528 43 H 4.146899 2.792814 2.085987 5.114039 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621682 1.516433 0.000000 15 C 4.643450 4.124097 2.680859 1.558253 0.000000 16 C 5.044065 5.059057 3.892163 2.586814 1.482897 17 C 5.750024 5.746690 4.983452 3.820583 2.455483 18 C 6.301511 5.866980 5.296092 4.364250 2.818222 19 C 5.736770 4.917222 4.478467 3.862047 2.419304 20 C 4.803525 3.856157 3.151697 2.664491 1.473072 21 C 5.478318 4.791874 2.596580 1.470828 1.576191 22 C 6.614619 6.176434 3.879821 2.616659 2.672787 23 C 8.507768 8.405657 6.081318 4.784641 4.870083 24 C 8.801033 8.378528 6.032530 4.829447 4.728084 25 C 10.201201 9.648696 7.309962 6.184377 5.971429 26 C 11.284956 10.869575 8.487011 7.328480 7.192485 27 C 12.578096 12.062116 9.691741 8.580189 8.371468 28 C 12.888236 12.166318 9.869886 8.845984 8.515241 29 C 11.961651 11.098201 8.886970 7.934159 7.522606 30 C 10.595875 9.793544 7.559020 6.563239 6.187778 31 C 14.288076 13.505545 11.231969 10.244190 9.878068 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068330 4.438776 34 H 5.145190 5.494971 4.171292 2.767290 2.225221 35 H 7.367423 6.915507 6.323493 5.352826 3.797248 36 H 5.947504 4.884281 2.758835 2.182964 2.210341 37 H 9.279940 9.328791 7.024323 5.724129 5.842190 38 H 11.210743 10.982424 8.583658 7.380123 7.363771 39 H 13.430768 13.001971 10.606517 9.474505 9.311882 40 H 12.393077 11.380184 9.274805 8.418422 7.924803 41 H 9.920183 8.982573 6.848562 5.939008 5.479320 42 H 4.144652 2.665351 1.087160 2.176873 2.906562 43 H 3.899538 3.168861 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753982 2.365612 1.344560 0.000000 20 C 2.443189 2.735155 2.360377 1.331323 0.000000 21 C 2.636170 3.731684 4.056140 3.629446 2.650218 22 C 3.091382 4.136466 4.653197 4.583656 3.877043 23 C 4.717548 5.571832 6.311930 6.615658 6.136516 24 C 4.830136 5.572421 6.004038 6.184100 5.776659 25 C 6.089667 6.658306 6.901694 7.105783 6.845827 26 C 7.166543 7.723488 8.080925 8.394258 8.152844 27 C 8.374524 8.828552 9.053155 9.367097 9.216990 28 C 8.649920 9.005316 9.004074 9.227837 9.162664 29 C 7.792798 8.121748 7.972652 8.082333 8.030884 30 C 6.479078 6.906841 6.853454 6.937782 6.789136 31 C 10.016987 10.301060 10.216709 10.444773 10.447317 32 H 5.567982 6.196293 6.874496 6.464339 5.641585 33 H 5.546604 6.151498 6.027408 4.908688 3.894598 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727720 37 H 5.536922 6.333497 7.163368 7.574209 7.140090 38 H 7.219658 7.850981 8.391750 8.768869 8.464166 39 H 9.239465 9.694901 9.991721 10.363399 10.213690 40 H 8.287962 8.528830 8.198554 8.225836 8.250262 41 H 5.925486 6.327826 6.123360 6.072059 5.924732 42 H 4.312702 5.251538 5.268021 4.250259 2.950201 43 H 4.672537 5.867708 6.283112 5.519454 4.194239 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507099 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450350 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831382 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468559 10.898856 33 H 5.003985 6.455418 8.789819 8.599755 9.773830 34 H 2.962807 3.063368 4.266270 4.680902 6.028099 35 H 4.866815 5.269611 6.682032 6.286951 6.999424 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951780 6.156546 5.896938 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751454 4.143655 6.478290 6.199571 7.344294 43 H 3.083856 4.111745 6.089263 6.130088 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624806 12.751711 11.375615 33 H 11.052170 12.175075 12.160359 11.019375 9.770318 34 H 6.958697 8.237758 8.685529 7.971896 6.641761 35 H 8.126937 8.983038 8.853425 7.840529 6.847909 36 H 6.263554 7.328271 7.311894 6.226944 4.936422 37 H 2.911914 4.245798 5.282118 5.310819 4.312794 38 H 1.084578 2.133418 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718238 9.743305 8.659603 7.392042 43 H 8.494865 9.710498 9.964013 9.061180 7.747554 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451066 4.167932 0.000000 34 H 10.082521 5.538380 6.120259 0.000000 35 H 9.980221 7.909657 7.018537 4.186002 0.000000 36 H 8.631219 6.871822 4.861298 3.973705 5.112445 37 H 6.624397 9.746578 9.767506 4.957659 7.475126 38 H 4.586959 11.773168 11.262467 6.851246 8.501586 39 H 2.673585 14.054980 13.153415 9.021932 9.904678 40 H 2.673909 13.227820 11.204140 8.587562 8.001067 41 H 4.600792 10.747718 8.889132 6.239857 6.156467 42 H 11.051666 5.193965 2.567905 4.797551 6.237052 43 H 11.325494 4.806535 3.519912 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612549 2.250492 0.000000 39 H 8.327220 4.698249 2.460648 0.000000 40 H 6.549908 6.332835 4.958746 4.300927 0.000000 41 H 4.134328 4.786143 4.295675 4.958125 2.483391 42 H 2.487269 7.485554 8.830595 10.684815 8.928109 43 H 3.236240 6.968636 8.521815 10.577380 9.502996 41 42 43 41 H 0.000000 42 H 6.577477 0.000000 43 H 7.124351 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329159558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2630 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000104 -0.000000288 -0.000000922 2 9 -0.000000108 0.000001171 0.000000404 3 9 -0.000000308 0.000001359 0.000000722 4 8 0.000000010 0.000000747 -0.000001122 5 1 -0.000000131 0.000001423 -0.000000739 6 7 -0.000000241 0.000002937 -0.000000446 7 7 -0.000000234 0.000002006 -0.000000795 8 7 -0.000000217 0.000001852 -0.000000567 9 7 0.000000122 -0.000000545 -0.000000027 10 7 0.000000438 -0.000003715 0.000001081 11 6 -0.000000383 0.000002571 -0.000000512 12 6 -0.000000413 0.000002118 -0.000000161 13 6 -0.000000037 0.000001162 -0.000000435 14 6 -0.000000180 0.000000807 -0.000000317 15 6 0.000000079 0.000000916 0.000000277 16 6 -0.000000229 0.000001016 0.000000015 17 6 -0.000000455 0.000000848 0.000000435 18 6 -0.000000252 0.000001350 0.000001075 19 6 -0.000000283 0.000000922 0.000001103 20 6 -0.000000451 0.000001219 0.000000791 21 6 -0.000000038 0.000000351 -0.000000170 22 6 0.000000058 -0.000000161 -0.000000273 23 6 0.000000242 -0.000000950 -0.000000896 24 6 0.000000231 -0.000001148 -0.000000239 25 6 0.000000281 -0.000001679 -0.000000080 26 6 0.000000366 -0.000002255 -0.000000308 27 6 0.000000388 -0.000002645 0.000000068 28 6 0.000000359 -0.000002762 0.000000508 29 6 0.000000277 -0.000002235 0.000000788 30 6 0.000000227 -0.000001684 0.000000555 31 6 0.000000538 -0.000003536 0.000000488 32 1 -0.000000347 0.000002885 -0.000000940 33 1 -0.000000368 0.000002072 0.000000299 34 1 -0.000000074 0.000000858 -0.000000407 35 1 -0.000000332 0.000000767 0.000001434 36 1 -0.000000071 0.000000137 0.000000248 37 1 0.000000361 -0.000001096 -0.000001083 38 1 0.000000473 -0.000002015 -0.000000743 39 1 0.000000566 -0.000003015 -0.000000350 40 1 0.000000222 -0.000002452 0.000001184 41 1 0.000000126 -0.000001451 0.000000763 42 1 -0.000000213 0.000001060 0.000000036 43 1 -0.000000100 0.000001076 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001125 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 0.000000051 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 95 DE= -1.32D-11 DEPred=-3.42D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00207 0.00246 0.00611 0.00829 Eigenvalues --- 0.01207 0.01431 0.01563 0.01696 0.01751 Eigenvalues --- 0.01812 0.01917 0.01921 0.01994 0.02094 Eigenvalues --- 0.02109 0.02139 0.02150 0.02160 0.02187 Eigenvalues --- 0.02201 0.02205 0.02232 0.02271 0.02364 Eigenvalues --- 0.02439 0.02520 0.02567 0.02600 0.02664 Eigenvalues --- 0.03117 0.03558 0.04782 0.05180 0.05686 Eigenvalues --- 0.05881 0.06005 0.06699 0.07031 0.07437 Eigenvalues --- 0.07867 0.08297 0.09104 0.10276 0.12037 Eigenvalues --- 0.12807 0.13847 0.15515 0.15834 0.15912 Eigenvalues --- 0.15977 0.15997 0.16003 0.16019 0.16090 Eigenvalues --- 0.16396 0.16934 0.18138 0.19426 0.21143 Eigenvalues --- 0.21909 0.22156 0.22835 0.22939 0.23682 Eigenvalues --- 0.23961 0.24314 0.24419 0.24674 0.24991 Eigenvalues --- 0.25192 0.25671 0.26187 0.27525 0.28630 Eigenvalues --- 0.29725 0.30247 0.31036 0.31849 0.32467 Eigenvalues --- 0.33120 0.33394 0.34345 0.34623 0.34825 Eigenvalues --- 0.35072 0.35103 0.35271 0.35291 0.35400 Eigenvalues --- 0.35431 0.35452 0.35556 0.35777 0.35977 Eigenvalues --- 0.36125 0.36431 0.37960 0.39924 0.41844 Eigenvalues --- 0.42512 0.43144 0.45212 0.45776 0.46304 Eigenvalues --- 0.46401 0.47794 0.47942 0.48634 0.49458 Eigenvalues --- 0.50491 0.51115 0.51914 0.52006 0.53176 Eigenvalues --- 0.54778 0.55575 0.56799 0.58876 0.60438 Eigenvalues --- 0.64408 0.67673 1.29732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.60783203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63401 0.36599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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0.01695 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000023 0.000004 NO Predicted change in Energy=-1.085278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612459 5.315377 7.281416 2 9 0 -1.115670 7.945789 3.831326 3 9 0 3.888853 9.618390 3.864485 4 8 0 3.105088 5.629132 4.901138 5 1 0 3.257153 5.388173 3.965636 6 7 0 5.277073 7.434511 0.956576 7 7 0 4.369537 6.034425 2.467824 8 7 0 4.958085 7.079226 3.088896 9 7 0 2.047195 7.544772 8.477736 10 7 0 -0.367700 9.397619 15.460588 11 6 0 4.583875 6.293974 1.190486 12 6 0 5.490524 7.902977 2.173904 13 6 0 4.934242 7.174477 4.540286 14 6 0 3.530653 6.931670 5.060431 15 6 0 2.415891 8.011410 4.920365 16 6 0 1.057794 7.521385 4.582085 17 6 0 0.114234 8.377776 4.147352 18 6 0 0.348397 9.808776 4.259065 19 6 0 1.637491 10.186839 4.202985 20 6 0 2.661767 9.350707 4.358430 21 6 0 3.062536 7.583982 6.292783 22 6 0 2.279379 6.924853 7.358511 23 6 0 0.980485 5.534076 8.859927 24 6 0 1.311165 6.769205 9.346576 25 6 0 0.950133 7.317849 10.667417 26 6 0 0.332447 6.522213 11.641494 27 6 0 -0.010132 7.052475 12.875022 28 6 0 0.268364 8.396458 13.151370 29 6 0 0.890086 9.200405 12.190028 30 6 0 1.226982 8.659686 10.958159 31 6 0 -0.083971 8.951142 14.430577 32 1 0 4.227348 5.638157 0.409554 33 1 0 6.007539 8.813883 2.438678 34 1 0 0.825961 6.470183 4.700485 35 1 0 -0.477052 10.446102 4.570732 36 1 0 3.689869 8.376084 6.689434 37 1 0 0.405163 4.750916 9.331414 38 1 0 0.122527 5.476865 11.442777 39 1 0 -0.487339 6.433514 13.626278 40 1 0 1.104016 10.240025 12.411356 41 1 0 1.708222 9.272563 10.205413 42 1 0 5.317373 8.152129 4.821930 43 1 0 5.576961 6.395829 4.960072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124927 0.000000 3 F 5.947548 5.276736 0.000000 4 O 2.827032 4.932159 4.195607 0.000000 5 H 3.701988 5.067644 4.278319 0.977931 0.000000 6 N 7.610764 7.027997 3.892610 4.851441 4.161973 7 N 5.593673 5.966569 3.876406 2.772023 1.974457 8 N 5.646380 6.180018 2.862193 2.969948 2.553723 9 N 2.567173 5.635038 5.382721 4.192954 5.145285 10 N 9.353320 11.743382 12.354619 11.737280 12.702328 11 C 6.847364 6.495179 4.322623 4.049415 3.206575 12 C 6.915327 6.811070 2.892413 4.277673 3.810838 13 C 4.690874 6.139950 2.742674 2.421593 2.516690 14 C 3.350320 4.911970 2.962611 1.379523 1.912004 15 C 3.672691 3.696247 2.422166 2.480042 2.915579 16 C 3.529945 2.338313 3.595452 2.806034 3.125345 17 C 4.630909 1.341323 3.983327 4.131397 4.341507 18 C 5.560854 2.407732 3.567461 5.047874 5.299877 19 C 5.762682 3.569359 2.346561 4.838796 5.070190 20 C 5.092032 4.064562 1.349584 3.786976 4.026220 21 C 2.868220 4.862827 3.273874 2.399984 3.205474 22 C 1.743887 5.000971 4.696144 2.898167 3.850848 23 C 1.714327 5.957941 7.077759 4.493883 5.399869 24 C 2.543478 6.139370 6.694450 4.927458 5.886309 25 C 3.989182 7.168961 7.759411 6.383226 7.345738 26 C 4.701613 8.069841 9.094845 7.342855 8.292089 27 C 6.077725 9.154708 10.147699 8.678325 9.634429 28 C 6.764319 9.433020 10.042276 9.152673 10.117329 29 C 6.301566 8.687060 8.859006 8.413568 9.368924 30 C 4.985122 7.535876 7.637074 7.028445 7.982467 31 C 8.197997 10.696694 11.308000 10.583764 11.548716 32 H 7.359642 6.751410 5.281419 4.629674 3.694522 33 H 7.416764 7.309799 2.677496 4.962919 4.650990 34 H 2.934853 2.588973 4.471176 2.437632 2.760697 35 H 6.167513 2.684422 4.499447 6.011996 6.316097 36 H 3.746198 5.607774 3.092452 3.329521 4.066193 37 H 2.445132 6.539963 8.106523 5.261958 6.109952 38 H 4.422996 8.097093 9.421675 7.191098 8.108106 39 H 6.776183 9.930905 11.161860 9.469986 10.413547 40 H 7.129303 9.154640 9.010592 9.037035 9.975302 41 H 4.921204 7.096737 6.714322 6.584919 7.511490 42 H 5.274716 6.512136 2.259932 3.356486 3.552070 43 H 4.719459 6.961878 3.799331 2.588717 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617663 6.142443 0.000000 10 N 15.687053 14.232513 13.667396 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816857 15.420328 12 C 1.321707 2.198747 1.341367 7.191879 14.597559 13 C 3.609450 2.431811 1.454707 4.896496 12.341230 14 C 4.488258 2.868865 2.438501 3.775515 11.377229 15 C 4.922479 3.706772 3.268944 3.606740 10.989370 16 C 5.563647 4.201046 4.199688 4.019398 11.130774 17 C 6.142125 5.140011 5.125373 4.814816 11.369329 18 C 6.390260 5.798607 5.483518 5.080238 11.231917 19 C 5.600092 5.264732 4.682392 5.042011 11.461993 20 C 4.699388 4.181937 3.470507 4.539579 11.508161 21 C 5.779414 4.328936 3.756698 2.409662 9.955122 22 C 7.087362 5.392629 5.042709 1.300336 8.874979 23 C 9.194307 7.252241 7.177297 2.307995 7.766164 24 C 9.303933 7.563780 7.249462 1.377726 6.863549 25 C 10.631861 8.976237 8.576398 2.459623 5.388564 26 C 11.808856 10.034553 9.739288 3.741036 4.831527 27 C 13.044150 11.337006 10.975070 4.879660 3.508947 28 C 13.218378 11.684904 11.179533 5.072718 2.596034 29 C 12.188293 10.800521 10.192086 4.226243 3.509628 30 C 10.859832 9.426210 8.851231 2.840473 4.833159 31 C 14.580455 13.093832 12.552296 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572270 16.179668 33 H 2.152411 3.226342 2.129124 7.332475 14.510499 34 H 5.895692 4.210890 4.476897 4.112636 11.214924 35 H 7.432480 6.882917 6.562957 5.482173 10.940760 36 H 6.022577 4.875172 4.031635 2.566609 9.718053 37 H 10.053612 8.029479 8.069644 3.351218 7.730197 38 H 11.847453 9.944735 9.784555 4.095370 5.635197 39 H 13.955350 12.176190 11.878805 5.845190 3.487826 40 H 12.509888 11.279385 10.571318 4.860797 3.489042 41 H 10.082466 8.799910 8.125094 2.466786 5.651722 42 H 3.931611 3.305280 2.069690 4.942455 12.126515 43 H 4.146900 2.792809 2.085987 5.114027 12.434250 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061085 3.621681 1.516433 0.000000 15 C 4.643462 4.124097 2.680859 1.558252 0.000000 16 C 5.044078 5.059055 3.892164 2.586814 1.482898 17 C 5.750042 5.746688 4.983453 3.820583 2.455484 18 C 6.301531 5.866979 5.296093 4.364251 2.818223 19 C 5.736787 4.917221 4.478467 3.862046 2.419304 20 C 4.803539 3.856157 3.151697 2.664491 1.473072 21 C 5.478323 4.791873 2.596580 1.470828 1.576190 22 C 6.614623 6.176433 3.879820 2.616659 2.672788 23 C 8.507772 8.405656 6.081317 4.784641 4.870085 24 C 8.801038 8.378527 6.032525 4.829447 4.728090 25 C 10.201207 9.648694 7.309954 6.184376 5.971439 26 C 11.284959 10.869569 8.486997 7.328476 7.192497 27 C 12.578100 12.062110 9.691726 8.580186 8.371482 28 C 12.888243 12.166316 9.869875 8.845983 8.515255 29 C 11.961661 11.098202 8.886964 7.934160 7.522618 30 C 10.595884 9.793546 7.559016 6.563241 6.187788 31 C 14.288084 13.505543 11.231957 10.244189 9.878084 32 H 1.080307 3.136552 4.463510 4.877419 5.409355 33 H 3.151943 1.080351 2.873390 4.068327 4.438768 34 H 5.145198 5.494967 4.171291 2.767289 2.225221 35 H 7.367443 6.915507 6.323493 5.352826 3.797248 36 H 5.947508 4.884281 2.758833 2.182964 2.210341 37 H 9.279944 9.328791 7.024323 5.724130 5.842192 38 H 11.210743 10.982414 8.583640 7.380116 7.363783 39 H 13.430771 13.001963 10.606499 9.474500 9.311897 40 H 12.393089 11.380188 9.274803 8.418425 7.924815 41 H 9.920195 8.982578 6.848565 5.939013 5.479327 42 H 4.144653 2.665352 1.087160 2.176873 2.906559 43 H 3.899535 3.168864 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731684 4.056140 3.629446 2.650218 22 C 3.091385 4.136469 4.653200 4.583658 3.877044 23 C 4.717553 5.571838 6.311936 6.615661 6.136518 24 C 4.830150 5.572438 6.004056 6.184112 5.776667 25 C 6.089687 6.658335 6.901723 7.105804 6.845839 26 C 7.166570 7.723528 8.080965 8.394286 8.152860 27 C 8.374554 8.828596 9.053202 9.367130 9.217009 28 C 8.649948 9.005356 9.004117 9.227869 9.162683 29 C 7.792819 8.121779 7.972685 8.082359 8.030900 30 C 6.479096 6.906864 6.853480 6.937802 6.789149 31 C 10.017017 10.301104 10.216757 10.444808 10.447338 32 H 5.568001 6.196318 6.874523 6.464363 5.641604 33 H 5.546595 6.151488 6.027397 4.908677 3.894589 34 H 1.082954 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478397 4.387179 4.373184 3.697772 2.727721 37 H 5.536926 6.333502 7.163372 7.574211 7.140091 38 H 7.219687 7.851024 8.391793 8.768897 8.464181 39 H 9.239498 9.694951 9.991773 10.363436 10.213711 40 H 8.287981 8.528857 8.198584 8.225860 8.250278 41 H 5.925495 6.327838 6.123373 6.072070 5.924741 42 H 4.312699 5.251536 5.268019 4.250255 2.950197 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305189 7.330633 9.053274 9.468567 10.898865 33 H 5.003981 6.455414 8.789815 8.599750 9.773823 34 H 2.962808 3.063373 4.266278 4.680918 6.028120 35 H 4.866814 5.269613 6.682037 6.286969 6.999457 36 H 1.085497 2.131482 4.486514 3.911611 4.944731 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722219 2.734421 2.162253 39 H 8.228325 6.868846 5.067701 4.654369 3.406352 40 H 6.951784 6.156548 5.896937 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199565 7.344286 43 H 3.083854 4.111742 6.089259 6.130077 7.404826 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920918 13.241769 13.624818 12.751725 11.375628 33 H 11.052160 12.175065 12.160351 11.019371 9.770315 34 H 6.958725 8.237789 8.685557 7.971917 6.641779 35 H 8.126984 8.983093 8.853475 7.840567 6.847937 36 H 6.263546 7.328264 7.311890 6.226943 4.936422 37 H 2.911915 4.245798 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718223 9.743293 8.659597 7.392038 43 H 8.494839 9.710470 9.963989 9.061164 7.747542 31 32 33 34 35 31 C 0.000000 32 H 15.038366 0.000000 33 H 13.451059 4.167932 0.000000 34 H 10.082550 5.538393 6.120250 0.000000 35 H 9.980279 7.909686 7.018527 4.186002 0.000000 36 H 8.631214 6.871828 4.861295 3.973706 5.112446 37 H 6.624395 9.746584 9.767503 4.957666 7.475128 38 H 4.586959 11.773172 11.262453 6.851277 8.501636 39 H 2.673584 14.054987 13.153402 9.021966 9.904741 40 H 2.673909 13.227836 11.204139 8.587581 8.001102 41 H 4.600791 10.747733 8.889133 6.239867 6.156479 42 H 11.051653 5.193965 2.567905 4.797549 6.237049 43 H 11.325468 4.806531 3.519916 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612539 2.250497 0.000000 39 H 8.327211 4.698250 2.460649 0.000000 40 H 6.549909 6.332831 4.958746 4.300927 0.000000 41 H 4.134333 4.786139 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830576 10.684796 8.928106 43 H 3.236235 6.968634 8.521784 10.577347 9.502984 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124348 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270193 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7317961859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000043 0.000026 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1046 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000189 -0.000000236 -0.000000974 2 9 -0.000000153 0.000001146 0.000000410 3 9 -0.000000141 0.000001443 0.000000730 4 8 -0.000000017 0.000000875 -0.000000846 5 1 -0.000000069 0.000001302 -0.000001051 6 7 -0.000000460 0.000002730 -0.000000263 7 7 -0.000000325 0.000001996 -0.000000773 8 7 -0.000000354 0.000001724 -0.000000374 9 7 0.000000078 -0.000000708 0.000000047 10 7 0.000000451 -0.000003809 0.000000824 11 6 -0.000000352 0.000002655 -0.000000697 12 6 -0.000000121 0.000002180 -0.000000102 13 6 -0.000000110 0.000001133 -0.000000329 14 6 -0.000000013 0.000000931 -0.000000512 15 6 -0.000000115 0.000000744 0.000000165 16 6 -0.000000220 0.000000903 0.000000017 17 6 -0.000000295 0.000001273 0.000000449 18 6 -0.000000162 0.000000922 0.000001239 19 6 -0.000000567 0.000001075 0.000001180 20 6 -0.000000449 0.000001221 0.000000551 21 6 -0.000000143 0.000000281 -0.000000072 22 6 0.000000135 -0.000000185 -0.000000173 23 6 0.000000339 -0.000000939 -0.000000718 24 6 0.000000194 -0.000001015 -0.000000419 25 6 0.000000295 -0.000001702 0.000000004 26 6 0.000000383 -0.000002091 -0.000000382 27 6 0.000000398 -0.000002882 -0.000000198 28 6 0.000000392 -0.000002797 0.000000356 29 6 0.000000385 -0.000002260 0.000000639 30 6 0.000000287 -0.000001846 0.000000510 31 6 0.000000400 -0.000003212 0.000001138 32 1 -0.000000400 0.000002950 -0.000000985 33 1 -0.000000368 0.000002163 0.000000244 34 1 -0.000000101 0.000000827 -0.000000352 35 1 -0.000000282 0.000000840 0.000001366 36 1 -0.000000044 0.000000219 0.000000226 37 1 0.000000324 -0.000001131 -0.000001120 38 1 0.000000390 -0.000002031 -0.000000757 39 1 0.000000461 -0.000003018 -0.000000287 40 1 0.000000244 -0.000002376 0.000001244 41 1 0.000000149 -0.000001441 0.000000791 42 1 -0.000000154 0.000001110 0.000000015 43 1 -0.000000081 0.000001036 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000104 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 96 DE= 9.09D-12 DEPred=-1.09D-12 R=-8.38D+00 Trust test=-8.38D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00172 0.00318 0.00545 0.00657 Eigenvalues --- 0.01183 0.01516 0.01580 0.01702 0.01768 Eigenvalues --- 0.01807 0.01868 0.01931 0.01961 0.02093 Eigenvalues --- 0.02101 0.02142 0.02154 0.02166 0.02186 Eigenvalues --- 0.02199 0.02204 0.02238 0.02270 0.02361 Eigenvalues --- 0.02488 0.02537 0.02559 0.02590 0.02634 Eigenvalues --- 0.03033 0.03509 0.04685 0.05352 0.05696 Eigenvalues --- 0.05946 0.06007 0.06674 0.06771 0.07495 Eigenvalues --- 0.07854 0.08261 0.09134 0.10431 0.12267 Eigenvalues --- 0.12866 0.14062 0.15346 0.15843 0.15868 Eigenvalues --- 0.15959 0.15994 0.16004 0.16012 0.16094 Eigenvalues --- 0.16395 0.17091 0.18114 0.19503 0.21113 Eigenvalues --- 0.21968 0.22267 0.22731 0.22851 0.23787 Eigenvalues --- 0.23950 0.24273 0.24352 0.24690 0.24968 Eigenvalues --- 0.25239 0.25595 0.26211 0.27296 0.28493 Eigenvalues --- 0.28704 0.29940 0.31034 0.31580 0.32326 Eigenvalues --- 0.32545 0.33388 0.34369 0.34622 0.34785 Eigenvalues --- 0.34987 0.35110 0.35274 0.35283 0.35394 Eigenvalues --- 0.35430 0.35457 0.35565 0.35735 0.35946 Eigenvalues --- 0.36041 0.36158 0.37702 0.39914 0.41950 Eigenvalues --- 0.42511 0.43134 0.45324 0.45760 0.46341 Eigenvalues --- 0.46375 0.47781 0.48078 0.48785 0.49333 Eigenvalues --- 0.50609 0.51290 0.52052 0.52277 0.53604 Eigenvalues --- 0.54788 0.55607 0.56842 0.58877 0.60291 Eigenvalues --- 0.64418 0.67126 1.29533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.34095962D-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: 0.16370 0.83630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.919404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612511 5.315352 7.281433 2 9 0 -1.115672 7.945795 3.831398 3 9 0 3.888856 9.618383 3.864482 4 8 0 3.105102 5.629121 4.901136 5 1 0 3.257144 5.388171 3.965628 6 7 0 5.277054 7.434527 0.956556 7 7 0 4.369490 6.034452 2.467799 8 7 0 4.958074 7.079230 3.088875 9 7 0 2.047219 7.544760 8.477738 10 7 0 -0.367779 9.397657 15.460542 11 6 0 4.583824 6.294008 1.190462 12 6 0 5.490531 7.902973 2.173887 13 6 0 4.934251 7.174467 4.540266 14 6 0 3.530668 6.931658 5.060428 15 6 0 2.415908 8.011399 4.920378 16 6 0 1.057804 7.521380 4.582115 17 6 0 0.114238 8.377776 4.147407 18 6 0 0.348406 9.808775 4.259128 19 6 0 1.637500 10.186834 4.203026 20 6 0 2.661778 9.350699 4.358447 21 6 0 3.062566 7.583966 6.292788 22 6 0 2.279415 6.924836 7.358519 23 6 0 0.980529 5.534056 8.859939 24 6 0 1.311191 6.769192 9.346580 25 6 0 0.950141 7.317846 10.667412 26 6 0 0.332441 6.522217 11.641486 27 6 0 -0.010159 7.052488 12.875004 28 6 0 0.268329 8.396475 13.151345 29 6 0 0.890065 9.200415 12.190006 30 6 0 1.226982 8.659686 10.958147 31 6 0 -0.084030 8.951169 14.430541 32 1 0 4.227269 5.638210 0.409526 33 1 0 6.007575 8.813861 2.438666 34 1 0 0.825971 6.470177 4.700512 35 1 0 -0.477034 10.446100 4.570818 36 1 0 3.689903 8.376066 6.689435 37 1 0 0.405212 4.750894 9.331429 38 1 0 0.122525 5.476867 11.442774 39 1 0 -0.487377 6.433533 13.626257 40 1 0 1.103988 10.240038 12.411328 41 1 0 1.708231 9.272558 10.205403 42 1 0 5.317388 8.152117 4.821914 43 1 0 5.576974 6.395815 4.960038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827028 4.932165 4.195609 0.000000 5 H 3.701983 5.067640 4.278315 0.977931 0.000000 6 N 7.610772 7.028020 3.892603 4.851452 4.161986 7 N 5.593667 5.966543 3.876376 2.772021 1.974459 8 N 5.646379 6.180021 2.862182 2.969951 2.553730 9 N 2.567174 5.634997 5.382720 4.192955 5.145282 10 N 9.353320 11.743263 12.354605 11.737283 12.702326 11 C 6.847364 6.495168 4.322596 4.049419 3.206582 12 C 6.915334 6.811101 2.892422 4.277682 3.810851 13 C 4.690870 6.139953 2.742674 2.421593 2.516694 14 C 3.350319 4.911972 2.962613 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915570 16 C 3.529953 2.338312 3.595452 2.806037 3.125337 17 C 4.630916 1.341323 3.983327 4.131401 4.341502 18 C 5.560858 2.407732 3.567461 5.047876 5.299871 19 C 5.762686 3.569359 2.346562 4.838798 5.070184 20 C 5.092036 4.064562 1.349584 3.786977 4.026214 21 C 2.868220 4.862822 3.273878 2.399984 3.205471 22 C 1.743887 5.000956 4.696147 2.898166 3.850844 23 C 1.714327 5.957917 7.077760 4.493881 5.399864 24 C 2.543478 6.139323 6.694448 4.927459 5.886305 25 C 3.989183 7.168891 7.759406 6.383227 7.345735 26 C 4.701613 8.069763 9.094840 7.342859 8.292089 27 C 6.077726 9.154615 10.147692 8.678329 9.634428 28 C 6.764319 9.432920 10.042265 9.152675 10.117326 29 C 6.301566 8.686966 8.858995 8.413569 9.368919 30 C 4.985122 7.535796 7.637065 7.028446 7.982462 31 C 8.197998 10.696583 11.307988 10.583767 11.548713 32 H 7.359640 6.751383 5.281384 4.629676 3.694527 33 H 7.416774 7.309849 2.677531 4.962930 4.651004 34 H 2.934862 2.588974 4.471176 2.437635 2.760687 35 H 6.167513 2.684423 4.499447 6.011996 6.316090 36 H 3.746197 5.607768 3.092458 3.329522 4.066192 37 H 2.445132 6.539940 8.106524 5.261956 6.109947 38 H 4.422998 8.097023 9.421673 7.191104 8.108108 39 H 6.776184 9.930809 11.161852 9.469991 10.413547 40 H 7.129303 9.154542 9.010579 9.037035 9.975296 41 H 4.921204 7.096666 6.714313 6.584917 7.511483 42 H 5.274712 6.512139 2.259937 3.356486 3.552073 43 H 4.719453 6.961880 3.799333 2.588714 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186096 6.617654 6.142446 0.000000 10 N 15.687053 14.232506 13.667405 7.617413 0.000000 11 C 1.355014 1.320946 2.088207 7.816850 15.420318 12 C 1.321707 2.198746 1.341367 7.191888 14.597571 13 C 3.609450 2.431812 1.454708 4.896505 12.341253 14 C 4.488263 2.868855 2.438500 3.775516 11.377232 15 C 4.922482 3.706743 3.268937 3.606729 10.989344 16 C 5.563658 4.201018 4.199686 4.019374 11.130717 17 C 6.142142 5.139982 5.125373 4.814780 11.369236 18 C 6.390274 5.798576 5.483515 5.080197 11.231812 19 C 5.600100 5.264699 4.682386 5.041982 11.461919 20 C 4.699388 4.181905 3.470499 4.539566 11.508124 21 C 5.779417 4.328924 3.756696 2.409662 9.955122 22 C 7.087367 5.392619 5.042709 1.300335 8.874979 23 C 9.194313 7.252235 7.177298 2.307995 7.766164 24 C 9.303937 7.563773 7.249465 1.377726 6.863549 25 C 10.631864 8.976230 8.576403 2.459623 5.388563 26 C 11.808863 10.034551 9.739296 3.741037 4.831527 27 C 13.044156 11.337004 10.975080 4.879661 3.508947 28 C 13.218379 11.684897 11.179541 5.072718 2.596034 29 C 12.188291 10.800510 10.192090 4.226243 3.509627 30 C 10.859831 9.426199 8.851234 2.840472 4.833158 31 C 14.580456 13.093825 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572258 16.179647 33 H 2.152411 3.226342 2.129124 7.332491 14.510520 34 H 5.895704 4.210866 4.476896 4.112616 11.214874 35 H 7.432496 6.882886 6.562954 5.482122 10.940624 36 H 6.022579 4.875162 4.031634 2.566614 9.718063 37 H 10.053618 8.029473 8.069645 3.351218 7.730197 38 H 11.847463 9.944737 9.784566 4.095372 5.635197 39 H 13.955357 12.176191 11.878817 5.845191 3.487827 40 H 12.509883 11.279372 10.571320 4.860796 3.489041 41 H 10.082462 8.799895 8.125093 2.466784 5.651721 42 H 3.931610 3.305279 2.069690 4.942463 12.126537 43 H 4.146896 2.792822 2.085988 5.114045 12.434296 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061081 3.621689 1.516433 0.000000 15 C 4.643444 4.124109 2.680857 1.558251 0.000000 16 C 5.044063 5.059075 3.892164 2.586815 1.482898 17 C 5.750027 5.746715 4.983455 3.820584 2.455484 18 C 6.301513 5.867006 5.296092 4.364250 2.818222 19 C 5.736765 4.917242 4.478466 3.862045 2.419303 20 C 4.803515 3.856171 3.151695 2.664490 1.473072 21 C 5.478317 4.791881 2.596580 1.470828 1.576191 22 C 6.614619 6.176441 3.879823 2.616659 2.672786 23 C 8.507770 8.405664 6.081319 4.784641 4.870081 24 C 8.801033 8.378536 6.032534 4.829448 4.728080 25 C 10.201201 9.648704 7.309967 6.184378 5.971423 26 C 11.284956 10.869582 8.487014 7.328480 7.192481 27 C 12.578097 12.062124 9.691746 8.580190 8.371463 28 C 12.888234 12.166327 9.869894 8.845986 8.515233 29 C 11.961648 11.098210 8.886981 7.934162 7.522596 30 C 10.595872 9.793554 7.559029 6.563242 6.187769 31 C 14.288074 13.505554 11.231979 10.244192 9.878059 32 H 1.080307 3.136551 4.463511 4.877413 5.409329 33 H 3.151942 1.080351 2.873388 4.068340 4.438796 34 H 5.145187 5.494985 4.171292 2.767290 2.225221 35 H 7.367426 6.915533 6.323490 5.352822 3.797246 36 H 5.947501 4.884286 2.758835 2.182964 2.210341 37 H 9.279943 9.328798 7.024325 5.724129 5.842188 38 H 11.210746 10.982429 8.583657 7.380122 7.363770 39 H 13.430769 13.001978 10.606520 9.474505 9.311878 40 H 12.393073 11.380195 9.274818 8.418425 7.924790 41 H 9.920180 8.982583 6.848574 5.939011 5.479308 42 H 4.144651 2.665351 1.087161 2.176873 2.906559 43 H 3.899541 3.168854 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056133 3.629441 2.650218 22 C 3.091378 4.136456 4.653184 4.583647 3.877041 23 C 4.717542 5.571819 6.311914 6.615648 6.136513 24 C 4.830125 5.572400 6.004013 6.184084 5.776654 25 C 6.089651 6.658277 6.901660 7.105761 6.845819 26 C 7.166532 7.723466 8.080898 8.394241 8.152839 27 C 8.374510 8.828523 9.053121 9.367076 9.216983 28 C 8.649899 9.005276 9.004027 9.227806 9.162652 29 C 7.792772 8.121702 7.972598 8.082297 8.030870 30 C 6.479055 6.906798 6.853405 6.937749 6.789122 31 C 10.016964 10.301016 10.216659 10.444739 10.447304 32 H 5.567974 6.196289 6.874491 6.464327 5.641570 33 H 5.546631 6.151535 6.027447 4.908724 3.894626 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387174 4.373174 3.697765 2.727721 37 H 5.536916 6.333484 7.163352 7.574199 7.140087 38 H 7.219655 7.850970 8.391735 8.768859 8.464164 39 H 9.239453 9.694877 9.991691 10.363381 10.213684 40 H 8.287931 8.528776 8.198491 8.225794 8.250244 41 H 5.925457 6.327778 6.123302 6.072020 5.924715 42 H 4.312701 5.251538 5.268019 4.250256 2.950198 43 H 4.672538 5.867710 6.283111 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792530 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772636 2.485601 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230648 32 H 6.305178 7.330624 9.053268 9.468556 10.898852 33 H 5.003996 6.455428 8.789827 8.599765 9.773841 34 H 2.962807 3.063367 4.266268 4.680896 6.028089 35 H 4.866803 5.269592 6.682008 6.286915 6.999376 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471479 3.734006 4.039335 2.676203 2.146871 42 H 2.751452 4.143654 6.478290 6.199572 7.344298 43 H 3.083856 4.111748 6.089266 6.130095 7.404853 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920909 13.241757 13.624800 12.751703 11.375608 33 H 11.052179 12.175086 12.160372 11.019390 9.770333 34 H 6.958692 8.237750 8.685514 7.971877 6.641744 35 H 8.126897 8.982989 8.853359 7.840454 6.847841 36 H 6.263554 7.328273 7.311898 6.226951 4.936428 37 H 2.911914 4.245797 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718241 9.743312 8.659613 7.392051 43 H 8.494872 9.710508 9.964028 9.061199 7.747571 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451080 4.167932 0.000000 34 H 10.082503 5.538372 6.120280 0.000000 35 H 9.980151 7.909654 7.018577 4.186001 0.000000 36 H 8.631224 6.871818 4.861307 3.973705 5.112431 37 H 6.624395 9.746579 9.767515 4.957657 7.475102 38 H 4.586959 11.773170 11.262473 6.851248 8.501561 39 H 2.673584 14.054978 13.153424 9.021926 9.904635 40 H 2.673909 13.227810 11.204157 8.587539 8.000981 41 H 4.600791 10.747709 8.889148 6.239835 6.156390 42 H 11.051675 5.193963 2.567904 4.797551 6.237046 43 H 11.325512 4.806540 3.519898 4.758667 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612547 2.250495 0.000000 39 H 8.327221 4.698249 2.460648 0.000000 40 H 6.549916 6.332832 4.958746 4.300927 0.000000 41 H 4.134338 4.786140 4.295675 4.958126 2.483391 42 H 2.487267 7.485554 8.830592 10.684816 8.928122 43 H 3.236239 6.968640 8.521816 10.577388 9.503019 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270214 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334807861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000052 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2899 910. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000243 -0.000000036 -0.000000924 2 9 -0.000000325 0.000001131 0.000000339 3 9 -0.000000389 0.000001446 0.000000704 4 8 -0.000000087 0.000001188 -0.000000662 5 1 -0.000000043 0.000001215 -0.000001401 6 7 -0.000000631 0.000002428 0.000000112 7 7 -0.000000229 0.000002055 -0.000000920 8 7 -0.000000039 0.000001804 -0.000000094 9 7 0.000000055 -0.000000779 -0.000000023 10 7 0.000000573 -0.000003917 0.000000876 11 6 -0.000000335 0.000002519 -0.000001141 12 6 -0.000000329 0.000002472 -0.000000115 13 6 -0.000000206 0.000001237 -0.000000386 14 6 0.000000035 0.000000703 -0.000000370 15 6 -0.000000498 0.000000976 0.000000247 16 6 -0.000000009 0.000000790 0.000000065 17 6 -0.000000123 0.000001104 0.000000552 18 6 -0.000000358 0.000000916 0.000000994 19 6 -0.000000281 0.000001171 0.000001198 20 6 -0.000000125 0.000001106 0.000000705 21 6 0.000000006 0.000000336 -0.000000123 22 6 0.000000034 -0.000000271 -0.000000358 23 6 0.000000176 -0.000000815 -0.000000710 24 6 0.000000225 -0.000001057 -0.000000268 25 6 0.000000260 -0.000001726 -0.000000012 26 6 0.000000412 -0.000001990 -0.000000330 27 6 0.000000512 -0.000002766 -0.000000280 28 6 0.000000426 -0.000002758 0.000000529 29 6 0.000000279 -0.000002455 0.000000690 30 6 0.000000194 -0.000001831 0.000000516 31 6 0.000000313 -0.000003124 0.000000924 32 1 -0.000000317 0.000002857 -0.000001003 33 1 -0.000000363 0.000002180 0.000000235 34 1 -0.000000119 0.000000901 -0.000000376 35 1 -0.000000381 0.000000915 0.000001392 36 1 -0.000000037 0.000000213 0.000000258 37 1 0.000000334 -0.000001186 -0.000001060 38 1 0.000000436 -0.000002105 -0.000000788 39 1 0.000000517 -0.000003034 -0.000000242 40 1 0.000000241 -0.000002381 0.000001246 41 1 0.000000149 -0.000001442 0.000000731 42 1 -0.000000186 0.000001045 0.000000017 43 1 -0.000000010 0.000000967 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003917 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 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 19 20 21 22 26 27 28 51 53 97 DE= 7.73D-12 DEPred=-4.92D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00196 0.00274 0.00577 0.00703 Eigenvalues --- 0.01184 0.01503 0.01559 0.01707 0.01749 Eigenvalues --- 0.01799 0.01870 0.01921 0.01973 0.02085 Eigenvalues --- 0.02096 0.02138 0.02146 0.02152 0.02183 Eigenvalues --- 0.02197 0.02204 0.02228 0.02273 0.02358 Eigenvalues --- 0.02469 0.02503 0.02560 0.02580 0.02623 Eigenvalues --- 0.03081 0.03508 0.04725 0.05131 0.05691 Eigenvalues --- 0.05798 0.06007 0.06687 0.06909 0.07458 Eigenvalues --- 0.07849 0.08269 0.09143 0.10418 0.12150 Eigenvalues --- 0.12873 0.14086 0.15434 0.15881 0.15901 Eigenvalues --- 0.15969 0.15994 0.16003 0.16017 0.16094 Eigenvalues --- 0.16407 0.16988 0.18122 0.19407 0.21118 Eigenvalues --- 0.22001 0.22237 0.22724 0.22847 0.23830 Eigenvalues --- 0.23935 0.24314 0.24422 0.24672 0.24984 Eigenvalues --- 0.25248 0.25684 0.26320 0.27508 0.28725 Eigenvalues --- 0.29427 0.29751 0.31230 0.31837 0.32619 Eigenvalues --- 0.32694 0.33345 0.34350 0.34621 0.34789 Eigenvalues --- 0.35028 0.35108 0.35282 0.35299 0.35400 Eigenvalues --- 0.35431 0.35456 0.35563 0.35762 0.35966 Eigenvalues --- 0.36129 0.36279 0.37747 0.40006 0.41960 Eigenvalues --- 0.42511 0.43846 0.45533 0.45768 0.46325 Eigenvalues --- 0.46563 0.47816 0.48071 0.49403 0.49623 Eigenvalues --- 0.50458 0.51133 0.51888 0.52121 0.53000 Eigenvalues --- 0.54936 0.55387 0.56782 0.58813 0.60275 Eigenvalues --- 0.64380 0.67192 1.29657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.95029087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98304 0.01696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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-0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000024 0.000004 NO Predicted change in Energy=-1.067444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612486 5.315365 7.281425 2 9 0 -1.115672 7.945786 3.831355 3 9 0 3.888849 9.618388 3.864477 4 8 0 3.105095 5.629129 4.901137 5 1 0 3.257153 5.388174 3.965633 6 7 0 5.277063 7.434517 0.956568 7 7 0 4.369522 6.034435 2.467816 8 7 0 4.958082 7.079230 3.088888 9 7 0 2.047203 7.544769 8.477736 10 7 0 -0.367730 9.397633 15.460572 11 6 0 4.583856 6.293986 1.190478 12 6 0 5.490525 7.902977 2.173896 13 6 0 4.934246 7.174477 4.540278 14 6 0 3.530659 6.931667 5.060430 15 6 0 2.415897 8.011407 4.920370 16 6 0 1.057798 7.521381 4.582098 17 6 0 0.114234 8.377772 4.147374 18 6 0 0.348396 9.808773 4.259087 19 6 0 1.637490 10.186835 4.202998 20 6 0 2.661768 9.350704 4.358434 21 6 0 3.062548 7.583977 6.292785 22 6 0 2.279394 6.924847 7.358515 23 6 0 0.980508 5.534066 8.859934 24 6 0 1.311176 6.769200 9.346578 25 6 0 0.950136 7.317848 10.667415 26 6 0 0.332430 6.522219 11.641485 27 6 0 -0.010157 7.052484 12.875010 28 6 0 0.268350 8.396465 13.151360 29 6 0 0.890092 9.200405 12.190025 30 6 0 1.226995 8.659683 10.958160 31 6 0 -0.083993 8.951152 14.430564 32 1 0 4.227319 5.638174 0.409545 33 1 0 6.007550 8.813878 2.438671 34 1 0 0.825965 6.470179 4.700499 35 1 0 -0.477051 10.446098 4.570761 36 1 0 3.689881 8.376079 6.689434 37 1 0 0.405193 4.750904 9.331424 38 1 0 0.122500 5.476873 11.442765 39 1 0 -0.487379 6.433528 13.626260 40 1 0 1.104030 10.240023 12.411356 41 1 0 1.708250 9.272555 10.205419 42 1 0 5.317377 8.152130 4.821923 43 1 0 5.576968 6.395830 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701987 5.067643 4.278316 0.977931 0.000000 6 N 7.610765 7.028006 3.892604 4.851443 4.161975 7 N 5.593669 5.966561 3.876393 2.772021 1.974456 8 N 5.646379 6.180021 2.862188 2.969949 2.553725 9 N 2.567174 5.635020 5.382723 4.192955 5.145285 10 N 9.353320 11.743337 12.354619 11.737282 12.702328 11 C 6.847362 6.495175 4.322610 4.049415 3.206575 12 C 6.915329 6.811082 2.892415 4.277675 3.810841 13 C 4.690871 6.139951 2.742674 2.421593 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915576 16 C 3.529950 2.338313 3.595452 2.806035 3.125342 17 C 4.630915 1.341323 3.983326 4.131398 4.341505 18 C 5.560859 2.407732 3.567460 5.047875 5.299875 19 C 5.762686 3.569359 2.346561 4.838796 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273878 2.399984 3.205473 22 C 1.743887 5.000965 4.696148 2.898167 3.850847 23 C 1.714327 5.957933 7.077762 4.493882 5.399868 24 C 2.543478 6.139351 6.694452 4.927459 5.886308 25 C 3.989182 7.168932 7.759412 6.383227 7.345737 26 C 4.701613 8.069800 9.094846 7.342858 8.292090 27 C 6.077725 9.154662 10.147699 8.678328 9.634429 28 C 6.764319 9.432981 10.042276 9.152674 10.117329 29 C 6.301567 8.687032 8.859007 8.413569 9.368922 30 C 4.985122 7.535854 7.637075 7.028445 7.982465 31 C 8.197998 10.696651 11.308000 10.583765 11.548716 32 H 7.359639 6.751400 5.281403 4.629672 3.694521 33 H 7.416767 7.309818 2.677509 4.962923 4.650994 34 H 2.934858 2.588973 4.471175 2.437633 2.760694 35 H 6.167518 2.684422 4.499447 6.011997 6.316094 36 H 3.746197 5.607773 3.092458 3.329522 4.066193 37 H 2.445132 6.539959 8.106526 5.261957 6.109951 38 H 4.422996 8.097047 9.421676 7.191102 8.108108 39 H 6.776183 9.930853 11.161859 9.469989 10.413549 40 H 7.129303 9.154617 9.010592 9.037034 9.975300 41 H 4.921205 7.096728 6.714324 6.584917 7.511487 42 H 5.274713 6.512136 2.259935 3.356486 3.552071 43 H 4.719455 6.961880 3.799332 2.588717 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617659 6.142444 0.000000 10 N 15.687053 14.232510 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420324 12 C 1.321707 2.198747 1.341367 7.191883 14.597564 13 C 3.609450 2.431812 1.454707 4.896500 12.341239 14 C 4.488259 2.868861 2.438501 3.775516 11.377230 15 C 4.922480 3.706762 3.268942 3.606735 10.989360 16 C 5.563652 4.201037 4.199689 4.019386 11.130752 17 C 6.142132 5.140001 5.125375 4.814800 11.369294 18 C 6.390265 5.798597 5.483518 5.080222 11.231880 19 C 5.600095 5.264720 4.682391 5.042000 11.461968 20 C 4.699387 4.181925 3.470505 4.539574 11.508150 21 C 5.779414 4.328931 3.756697 2.409663 9.955122 22 C 7.087363 5.392624 5.042709 1.300335 8.874979 23 C 9.194308 7.252238 7.177297 2.307995 7.766164 24 C 9.303933 7.563777 7.249463 1.377726 6.863549 25 C 10.631861 8.976234 8.576400 2.459623 5.388564 26 C 11.808858 10.034552 9.739293 3.741037 4.831527 27 C 13.044152 11.337005 10.975075 4.879661 3.508947 28 C 13.218378 11.684901 11.179536 5.072718 2.596034 29 C 12.188291 10.800516 10.192086 4.226242 3.509628 30 C 10.859831 9.426205 8.851230 2.840471 4.833159 31 C 14.580455 13.093829 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179660 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895697 4.210883 4.476898 4.112625 11.214904 35 H 7.432485 6.882907 6.562958 5.482154 10.940713 36 H 6.022578 4.875168 4.031635 2.566611 9.718057 37 H 10.053612 8.029475 8.069644 3.351218 7.730197 38 H 11.847457 9.944736 9.784562 4.095372 5.635197 39 H 13.955353 12.176191 11.878812 5.845191 3.487826 40 H 12.509886 11.279378 10.571316 4.860795 3.489042 41 H 10.082463 8.799902 8.125090 2.466783 5.651722 42 H 3.931611 3.305280 2.069690 4.942458 12.126523 43 H 4.146899 2.792815 2.085987 5.114034 12.434266 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643456 4.124102 2.680859 1.558252 0.000000 16 C 5.044073 5.059064 3.892164 2.586815 1.482898 17 C 5.750037 5.746699 4.983454 3.820583 2.455484 18 C 6.301525 5.866990 5.296093 4.364251 2.818223 19 C 5.736779 4.917229 4.478466 3.862046 2.419303 20 C 4.803530 3.856162 3.151696 2.664491 1.473072 21 C 5.478320 4.791876 2.596579 1.470828 1.576190 22 C 6.614621 6.176436 3.879821 2.616659 2.672787 23 C 8.507770 8.405658 6.081317 4.784641 4.870084 24 C 8.801035 8.378530 6.032528 4.829447 4.728086 25 C 10.201204 9.648698 7.309959 6.184377 5.971432 26 C 11.284957 10.869575 8.487007 7.328479 7.192488 27 C 12.578098 12.062117 9.691736 8.580188 8.371473 28 C 12.888239 12.166320 9.869882 8.845985 8.515246 29 C 11.961656 11.098204 8.886968 7.934160 7.522611 30 C 10.595879 9.793548 7.559018 6.563241 6.187783 31 C 14.288080 13.505548 11.231965 10.244190 9.878074 32 H 1.080307 3.136552 4.463510 4.877416 5.409346 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145195 5.494975 4.171292 2.767290 2.225221 35 H 7.367437 6.915518 6.323493 5.352825 3.797248 36 H 5.947505 4.884283 2.758833 2.182964 2.210341 37 H 9.279942 9.328792 7.024322 5.724129 5.842191 38 H 11.210743 10.982422 8.583652 7.380120 7.363774 39 H 13.430769 13.001971 10.606511 9.474503 9.311886 40 H 12.393083 11.380189 9.274804 8.418424 7.924808 41 H 9.920189 8.982578 6.848562 5.939010 5.479324 42 H 4.144652 2.665352 1.087160 2.176873 2.906558 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650219 22 C 3.091381 4.136464 4.653195 4.583654 3.877044 23 C 4.717549 5.571832 6.311930 6.615658 6.136518 24 C 4.830139 5.572423 6.004040 6.184102 5.776663 25 C 6.089672 6.658311 6.901700 7.105788 6.845832 26 C 7.166549 7.723496 8.080933 8.394264 8.152850 27 C 8.374531 8.828561 9.053165 9.367106 9.216998 28 C 8.649928 9.005325 9.004085 9.227846 9.162672 29 C 7.792804 8.121756 7.972661 8.082342 8.030893 30 C 6.479084 6.906846 6.853461 6.937789 6.789143 31 C 10.016996 10.301071 10.216722 10.444784 10.447327 32 H 5.567992 6.196308 6.874512 6.464350 5.641591 33 H 5.546609 6.151506 6.027417 4.908695 3.894603 34 H 1.082955 2.109839 3.401342 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331239 36 H 3.478396 4.387178 4.373182 3.697771 2.727722 37 H 5.536924 6.333498 7.163369 7.574210 7.140092 38 H 7.219664 7.850988 8.391758 8.768874 8.464171 39 H 9.239473 9.694911 9.991732 10.363409 10.213698 40 H 8.287969 8.528838 8.198563 8.225846 8.250271 41 H 5.925490 6.327830 6.123364 6.072064 5.924739 42 H 4.312699 5.251536 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283113 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305184 7.330628 9.053269 9.468561 10.898859 33 H 5.003987 6.455420 8.789820 8.599756 9.773831 34 H 2.962807 3.063369 4.266274 4.680907 6.028105 35 H 4.866812 5.269607 6.682030 6.286951 6.999428 36 H 1.085497 2.131482 4.486514 3.911612 4.944734 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722217 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471479 3.734006 4.039336 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199568 7.344290 43 H 3.083854 4.111743 6.089260 6.130083 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920913 13.241762 13.624810 12.751717 11.375620 33 H 11.052170 12.175076 12.160360 11.019378 9.770321 34 H 6.958705 8.237767 8.685538 7.971904 6.641768 35 H 8.126944 8.983048 8.853434 7.840536 6.847913 36 H 6.263552 7.328269 7.311893 6.226944 4.936422 37 H 2.911913 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603065 9.718233 9.743300 8.659600 7.392039 43 H 8.494856 9.710488 9.964003 9.061172 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082530 5.538386 6.120262 0.000000 35 H 9.980234 7.909674 7.018547 4.186002 0.000000 36 H 8.631218 6.871824 4.861300 3.973705 5.112443 37 H 6.624396 9.746579 9.767507 4.957663 7.475125 38 H 4.586959 11.773169 11.262465 6.851254 8.501593 39 H 2.673584 14.054982 13.153414 9.021942 9.904690 40 H 2.673909 13.227827 11.204144 8.587570 8.001075 41 H 4.600792 10.747724 8.889136 6.239862 6.156469 42 H 11.051661 5.193965 2.567905 4.797549 6.237047 43 H 11.325484 4.806535 3.519909 4.758669 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612546 2.250491 0.000000 39 H 8.327218 4.698247 2.460648 0.000000 40 H 6.549908 6.332834 4.958746 4.300927 0.000000 41 H 4.134330 4.786142 4.295675 4.958126 2.483392 42 H 2.487266 7.485552 8.830589 10.684809 8.928106 43 H 3.236235 6.968634 8.521805 10.577369 9.502988 41 42 43 41 H 0.000000 42 H 6.577475 0.000000 43 H 7.124346 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323895907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000021 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1270 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000121 -0.000000222 -0.000000913 2 9 -0.000000084 0.000001139 0.000000451 3 9 -0.000000083 0.000001426 0.000000731 4 8 -0.000000038 0.000000854 -0.000000854 5 1 -0.000000073 0.000001321 -0.000001030 6 7 -0.000000348 0.000002749 -0.000000322 7 7 -0.000000295 0.000002129 -0.000000748 8 7 -0.000000317 0.000001740 -0.000000570 9 7 0.000000137 -0.000000662 0.000000051 10 7 0.000000438 -0.000003788 0.000000858 11 6 -0.000000387 0.000002544 -0.000000660 12 6 -0.000000235 0.000002142 0.000000094 13 6 -0.000000156 0.000001123 -0.000000379 14 6 -0.000000014 0.000000975 -0.000000519 15 6 0.000000031 0.000000666 0.000000200 16 6 -0.000000281 0.000000935 -0.000000021 17 6 -0.000000399 0.000001432 0.000000344 18 6 -0.000000100 0.000000866 0.000001236 19 6 -0.000000627 0.000000925 0.000001200 20 6 -0.000000552 0.000001384 0.000000586 21 6 -0.000000123 0.000000309 -0.000000029 22 6 0.000000123 -0.000000184 -0.000000228 23 6 0.000000314 -0.000000939 -0.000000757 24 6 0.000000202 -0.000001158 -0.000000448 25 6 0.000000307 -0.000001663 -0.000000013 26 6 0.000000374 -0.000002140 -0.000000210 27 6 0.000000505 -0.000002522 -0.000000055 28 6 0.000000350 -0.000002813 0.000000486 29 6 0.000000182 -0.000002414 0.000000902 30 6 0.000000233 -0.000001727 0.000000538 31 6 0.000000536 -0.000003406 0.000000664 32 1 -0.000000396 0.000002944 -0.000001030 33 1 -0.000000370 0.000002135 0.000000217 34 1 -0.000000098 0.000000738 -0.000000349 35 1 -0.000000238 0.000000827 0.000001405 36 1 -0.000000037 0.000000234 0.000000215 37 1 0.000000311 -0.000001122 -0.000001129 38 1 0.000000433 -0.000002088 -0.000000765 39 1 0.000000546 -0.000003030 -0.000000350 40 1 0.000000207 -0.000002397 0.000001171 41 1 0.000000117 -0.000001415 0.000000737 42 1 -0.000000123 0.000001125 0.000000029 43 1 -0.000000094 0.000001031 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003788 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000089 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 98 DE= -9.55D-12 DEPred=-1.07D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00189 0.00234 0.00599 0.00821 Eigenvalues --- 0.01153 0.01438 0.01541 0.01702 0.01749 Eigenvalues --- 0.01817 0.01912 0.01916 0.01993 0.02083 Eigenvalues --- 0.02102 0.02137 0.02152 0.02153 0.02186 Eigenvalues --- 0.02198 0.02204 0.02235 0.02271 0.02362 Eigenvalues --- 0.02438 0.02508 0.02562 0.02605 0.02622 Eigenvalues --- 0.03083 0.03507 0.04755 0.05318 0.05707 Eigenvalues --- 0.05800 0.06005 0.06649 0.07042 0.07467 Eigenvalues --- 0.07865 0.08330 0.09130 0.10179 0.12218 Eigenvalues --- 0.12877 0.14164 0.15454 0.15844 0.15921 Eigenvalues --- 0.15977 0.15999 0.16004 0.16027 0.16090 Eigenvalues --- 0.16398 0.17000 0.18144 0.19417 0.21117 Eigenvalues --- 0.21996 0.22293 0.22800 0.23074 0.23834 Eigenvalues --- 0.23998 0.24327 0.24411 0.24694 0.24985 Eigenvalues --- 0.25268 0.25725 0.26279 0.27526 0.28688 Eigenvalues --- 0.29700 0.30376 0.31074 0.31871 0.32554 Eigenvalues --- 0.33313 0.33598 0.34335 0.34601 0.34844 Eigenvalues --- 0.35092 0.35153 0.35282 0.35318 0.35402 Eigenvalues --- 0.35441 0.35460 0.35565 0.35809 0.35979 Eigenvalues --- 0.36142 0.36862 0.37904 0.39892 0.41885 Eigenvalues --- 0.42514 0.43781 0.45519 0.45786 0.46335 Eigenvalues --- 0.46440 0.47823 0.48193 0.48562 0.49543 Eigenvalues --- 0.50584 0.51343 0.51958 0.52059 0.53234 Eigenvalues --- 0.54705 0.55562 0.56883 0.58855 0.60453 Eigenvalues --- 0.64374 0.68334 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.74356946D-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: 0.17901 0.82099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 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D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.920434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612490 5.315362 7.281427 2 9 0 -1.115668 7.945796 3.831363 3 9 0 3.888860 9.618386 3.864488 4 8 0 3.105093 5.629126 4.901136 5 1 0 3.257146 5.388173 3.965630 6 7 0 5.277057 7.434521 0.956565 7 7 0 4.369509 6.034440 2.467810 8 7 0 4.958078 7.079227 3.088885 9 7 0 2.047208 7.544765 8.477738 10 7 0 -0.367747 9.397640 15.460562 11 6 0 4.583842 6.293994 1.190473 12 6 0 5.490526 7.902974 2.173895 13 6 0 4.934248 7.174468 4.540276 14 6 0 3.530662 6.931663 5.060430 15 6 0 2.415902 8.011405 4.920374 16 6 0 1.057801 7.521384 4.582102 17 6 0 0.114239 8.377778 4.147380 18 6 0 0.348406 9.808778 4.259097 19 6 0 1.637501 10.186838 4.203007 20 6 0 2.661776 9.350704 4.358441 21 6 0 3.062554 7.583972 6.292787 22 6 0 2.279400 6.924843 7.358516 23 6 0 0.980510 5.534064 8.859935 24 6 0 1.311180 6.769197 9.346579 25 6 0 0.950137 7.317847 10.667415 26 6 0 0.332450 6.522213 11.641492 27 6 0 -0.010142 7.052480 12.875015 28 6 0 0.268343 8.396468 13.151356 29 6 0 0.890067 9.200412 12.190013 30 6 0 1.226975 8.659688 10.958150 31 6 0 -0.084006 8.951157 14.430556 32 1 0 4.227297 5.638189 0.409538 33 1 0 6.007558 8.813870 2.438672 34 1 0 0.825966 6.470183 4.700502 35 1 0 -0.477039 10.446105 4.570772 36 1 0 3.689890 8.376072 6.689436 37 1 0 0.405192 4.750903 9.331424 38 1 0 0.122539 5.476862 11.442780 39 1 0 -0.487349 6.433521 13.626271 40 1 0 1.103987 10.240035 12.411336 41 1 0 1.708215 9.272563 10.205403 42 1 0 5.317384 8.152118 4.821922 43 1 0 5.576967 6.395816 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827030 4.932160 4.195607 0.000000 5 H 3.701986 5.067639 4.278316 0.977931 0.000000 6 N 7.610766 7.028001 3.892605 4.851444 4.161977 7 N 5.593669 5.966551 3.876390 2.772020 1.974456 8 N 5.646379 6.180017 2.862188 2.969949 2.553726 9 N 2.567173 5.635017 5.382719 4.192955 5.145284 10 N 9.353320 11.743318 12.354609 11.737283 12.702328 11 C 6.847363 6.495165 4.322608 4.049415 3.206576 12 C 6.915329 6.811082 2.892417 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915574 16 C 3.529953 2.338313 3.595453 2.806034 3.125339 17 C 4.630917 1.341323 3.983327 4.131397 4.341501 18 C 5.560861 2.407731 3.567461 5.047874 5.299871 19 C 5.762688 3.569359 2.346561 4.838796 5.070185 20 C 5.092036 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000965 4.696145 2.898167 3.850847 23 C 1.714327 5.957932 7.077759 4.493883 5.399868 24 C 2.543478 6.139347 6.694448 4.927459 5.886308 25 C 3.989182 7.168925 7.759406 6.383227 7.345737 26 C 4.701613 8.069805 9.094841 7.342858 8.292090 27 C 6.077725 9.154663 10.147694 8.678328 9.634429 28 C 6.764319 9.432967 10.042268 9.152675 10.117328 29 C 6.301566 8.687006 8.858997 8.413570 9.368922 30 C 4.985122 7.535829 7.637066 7.028446 7.982465 31 C 8.197998 10.696634 11.307991 10.583766 11.548716 32 H 7.359639 6.751386 5.281400 4.629673 3.694522 33 H 7.416769 7.309821 2.677514 4.962924 4.650996 34 H 2.934860 2.588973 4.471177 2.437632 2.760691 35 H 6.167520 2.684421 4.499447 6.011996 6.316091 36 H 3.746197 5.607772 3.092453 3.329522 4.066193 37 H 2.445132 6.539957 8.106524 5.261958 6.109951 38 H 4.422997 8.097066 9.421673 7.191101 8.108108 39 H 6.776183 9.930861 11.161854 9.469989 10.413548 40 H 7.129302 9.154580 9.010581 9.037036 9.975300 41 H 4.921204 7.096690 6.714314 6.584918 7.511487 42 H 5.274713 6.512138 2.259935 3.356485 3.552071 43 H 4.719454 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142444 0.000000 10 N 15.687051 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896501 12.341244 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922477 3.706756 3.268940 3.606733 10.989355 16 C 5.563648 4.201029 4.199686 4.019384 11.130742 17 C 6.142127 5.139991 5.125371 4.814797 11.369279 18 C 6.390259 5.798586 5.483514 5.080218 11.231863 19 C 5.600090 5.264711 4.682387 5.041997 11.461955 20 C 4.699384 4.181918 3.470502 4.539572 11.508141 21 C 5.779414 4.328929 3.756696 2.409662 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563775 7.249463 1.377726 6.863549 25 C 10.631860 8.976233 8.576401 2.459623 5.388564 26 C 11.808857 10.034551 9.739291 3.741036 4.831527 27 C 13.044151 11.337004 10.975075 4.879660 3.508947 28 C 13.218376 11.684900 11.179538 5.072718 2.596034 29 C 12.188289 10.800515 10.192089 4.226243 3.509628 30 C 10.859830 9.426204 8.851233 2.840472 4.833159 31 C 14.580453 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179655 33 H 2.152411 3.226342 2.129124 7.332483 14.510511 34 H 5.895696 4.210877 4.476896 4.112623 11.214894 35 H 7.432479 6.882896 6.562953 5.482150 10.940692 36 H 6.022576 4.875166 4.031634 2.566612 9.718059 37 H 10.053613 8.029475 8.069644 3.351218 7.730196 38 H 11.847455 9.944734 9.784559 4.095370 5.635197 39 H 13.955351 12.176189 11.878810 5.845190 3.487826 40 H 12.509884 11.279378 10.571321 4.860796 3.489042 41 H 10.082461 8.799901 8.125095 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126529 43 H 4.146898 2.792816 2.085987 5.114038 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124102 2.680859 1.558252 0.000000 16 C 5.044066 5.059063 3.892164 2.586814 1.482898 17 C 5.750027 5.746698 4.983453 3.820583 2.455483 18 C 6.301514 5.866988 5.296093 4.364250 2.818222 19 C 5.736770 4.917228 4.478467 3.862046 2.419304 20 C 4.803523 3.856162 3.151697 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672787 23 C 8.507770 8.405659 6.081318 4.784641 4.870083 24 C 8.801034 8.378530 6.032530 4.829448 4.728084 25 C 10.201202 9.648698 7.309961 6.184377 5.971429 26 C 11.284956 10.869574 8.487005 7.328478 7.192489 27 C 12.578097 12.062116 9.691736 8.580188 8.371472 28 C 12.888237 12.166321 9.869886 8.845985 8.515242 29 C 11.961652 11.098206 8.886975 7.934161 7.522603 30 C 10.595876 9.793550 7.559025 6.563242 6.187775 31 C 14.288077 13.505548 11.231970 10.244191 9.878069 32 H 1.080307 3.136552 4.463511 4.877415 5.409339 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145190 5.494976 4.171292 2.767290 2.225221 35 H 7.367426 6.915516 6.323493 5.352825 3.797247 36 H 5.947503 4.884283 2.758835 2.182964 2.210341 37 H 9.279942 9.328794 7.024324 5.724130 5.842191 38 H 11.210742 10.982420 8.583647 7.380118 7.363777 39 H 13.430768 13.001969 10.606509 9.474502 9.311887 40 H 12.393079 11.380192 9.274815 8.418426 7.924798 41 H 9.920185 8.982581 6.848573 5.939013 5.479313 42 H 4.144652 2.665352 1.087160 2.176873 2.906561 43 H 3.899539 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091381 4.136464 4.653195 4.583654 3.877043 23 C 4.717549 5.571832 6.311929 6.615657 6.136517 24 C 4.830136 5.572420 6.004037 6.184099 5.776660 25 C 6.089667 6.658305 6.901692 7.105783 6.845828 26 C 7.166551 7.723500 8.080936 8.394266 8.152849 27 C 8.374531 8.828561 9.053164 9.367104 9.216995 28 C 8.649920 9.005313 9.004071 9.227836 9.162665 29 C 7.792790 8.121734 7.972637 8.082324 8.030881 30 C 6.479069 6.906825 6.853438 6.937772 6.789132 31 C 10.016987 10.301057 10.216706 10.444772 10.447318 32 H 5.567982 6.196294 6.874497 6.464338 5.641583 33 H 5.546612 6.151509 6.027420 4.908698 3.894607 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373181 3.697770 2.727721 37 H 5.536923 6.333497 7.163367 7.574209 7.140091 38 H 7.219674 7.851003 8.391771 8.768883 8.464174 39 H 9.239477 9.694917 9.991737 10.363411 10.213698 40 H 8.287948 8.528807 8.198529 8.225821 8.250256 41 H 5.925468 6.327798 6.123329 6.072039 5.924723 42 H 4.312701 5.251538 5.268021 4.250257 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305182 7.330627 9.053269 9.468559 10.898856 33 H 5.003988 6.455421 8.789821 8.599758 9.773833 34 H 2.962807 3.063368 4.266273 4.680904 6.028101 35 H 4.866812 5.269607 6.682029 6.286947 6.999420 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840445 2.722219 2.734421 2.162253 39 H 8.228326 6.868846 5.067701 4.654369 3.406352 40 H 6.951784 6.156548 5.896937 4.634909 3.406481 41 H 4.471480 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199569 7.344293 43 H 3.083856 4.111745 6.089262 6.130087 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241761 13.624806 12.751711 11.375615 33 H 11.052169 12.175075 12.160362 11.019382 9.770325 34 H 6.958707 8.237767 8.685530 7.971890 6.641754 35 H 8.126948 8.983047 8.853418 7.840507 6.847886 36 H 6.263550 7.328268 7.311895 6.226949 4.936427 37 H 2.911915 4.245798 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603063 9.718232 9.743305 8.659608 7.392048 43 H 8.494856 9.710490 9.964012 9.061187 7.747562 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082521 5.538379 6.120265 0.000000 35 H 9.980215 7.909659 7.018549 4.186002 0.000000 36 H 8.631220 6.871821 4.861301 3.973705 5.112442 37 H 6.624395 9.746580 9.767509 4.957661 7.475123 38 H 4.586959 11.773169 11.262462 6.851263 8.501610 39 H 2.673584 14.054981 13.153413 9.021945 9.904696 40 H 2.673909 13.227819 11.204150 8.587551 8.001034 41 H 4.600792 10.747717 8.889143 6.239842 6.156427 42 H 11.051666 5.193965 2.567906 4.797551 6.237050 43 H 11.325494 4.806537 3.519908 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612541 2.250497 0.000000 39 H 8.327216 4.698249 2.460649 0.000000 40 H 6.549915 6.332831 4.958746 4.300927 0.000000 41 H 4.134338 4.786139 4.295675 4.958126 2.483392 42 H 2.487268 7.485553 8.830582 10.684806 8.928119 43 H 3.236238 6.968636 8.521797 10.577367 9.503009 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124367 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327928075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000005 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2466 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2561 1406. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000149 -0.000000196 -0.000000963 2 9 -0.000000270 0.000001121 0.000000364 3 9 -0.000000333 0.000001401 0.000000781 4 8 0.000000006 0.000000863 -0.000000921 5 1 -0.000000076 0.000001330 -0.000000946 6 7 -0.000000372 0.000002761 -0.000000347 7 7 -0.000000251 0.000001956 -0.000000805 8 7 -0.000000300 0.000001754 -0.000000453 9 7 0.000000133 -0.000000671 -0.000000040 10 7 0.000000484 -0.000003785 0.000000965 11 6 -0.000000277 0.000002645 -0.000000614 12 6 -0.000000335 0.000002211 -0.000000147 13 6 -0.000000154 0.000001173 -0.000000326 14 6 -0.000000129 0.000000864 -0.000000404 15 6 -0.000000124 0.000000886 0.000000209 16 6 -0.000000194 0.000000959 0.000000047 17 6 -0.000000154 0.000001020 0.000000503 18 6 -0.000000290 0.000001112 0.000001109 19 6 -0.000000420 0.000001079 0.000001158 20 6 -0.000000248 0.000001115 0.000000643 21 6 -0.000000076 0.000000320 -0.000000116 22 6 0.000000098 -0.000000162 -0.000000246 23 6 0.000000279 -0.000000962 -0.000000791 24 6 0.000000215 -0.000001070 -0.000000321 25 6 0.000000272 -0.000001676 -0.000000024 26 6 0.000000373 -0.000002158 -0.000000326 27 6 0.000000438 -0.000002661 -0.000000049 28 6 0.000000389 -0.000002743 0.000000490 29 6 0.000000277 -0.000002328 0.000000817 30 6 0.000000232 -0.000001764 0.000000542 31 6 0.000000479 -0.000003412 0.000000651 32 1 -0.000000350 0.000002918 -0.000000962 33 1 -0.000000386 0.000002134 0.000000259 34 1 -0.000000088 0.000000889 -0.000000383 35 1 -0.000000317 0.000000842 0.000001392 36 1 -0.000000068 0.000000156 0.000000225 37 1 0.000000323 -0.000001132 -0.000001102 38 1 0.000000419 -0.000002041 -0.000000756 39 1 0.000000524 -0.000003024 -0.000000327 40 1 0.000000239 -0.000002427 0.000001201 41 1 0.000000134 -0.000001433 0.000000760 42 1 -0.000000167 0.000001088 0.000000013 43 1 -0.000000086 0.000001048 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003785 RMS 0.000001121 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 0.000000024 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 99 DE= -5.46D-12 DEPred=-1.92D-11 R= 2.84D-01 Trust test= 2.84D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00183 0.00243 0.00563 0.00821 Eigenvalues --- 0.01161 0.01445 0.01547 0.01707 0.01739 Eigenvalues --- 0.01806 0.01906 0.01919 0.02002 0.02090 Eigenvalues --- 0.02108 0.02143 0.02154 0.02170 0.02187 Eigenvalues --- 0.02200 0.02207 0.02236 0.02263 0.02355 Eigenvalues --- 0.02400 0.02508 0.02562 0.02598 0.02647 Eigenvalues --- 0.03051 0.03489 0.04784 0.05277 0.05571 Eigenvalues --- 0.05753 0.05997 0.06691 0.06847 0.07483 Eigenvalues --- 0.07824 0.08353 0.09130 0.10413 0.12143 Eigenvalues --- 0.12912 0.14031 0.15483 0.15863 0.15881 Eigenvalues --- 0.15962 0.15994 0.16003 0.16013 0.16097 Eigenvalues --- 0.16423 0.16957 0.18166 0.19498 0.21103 Eigenvalues --- 0.21973 0.22313 0.22749 0.22864 0.23795 Eigenvalues --- 0.23991 0.24329 0.24398 0.24668 0.24982 Eigenvalues --- 0.25258 0.25737 0.26272 0.27544 0.28500 Eigenvalues --- 0.29427 0.29932 0.31069 0.31800 0.32529 Eigenvalues --- 0.32931 0.33383 0.34343 0.34653 0.34832 Eigenvalues --- 0.34991 0.35111 0.35271 0.35292 0.35392 Eigenvalues --- 0.35421 0.35452 0.35559 0.35754 0.35958 Eigenvalues --- 0.36132 0.36207 0.37974 0.39980 0.41905 Eigenvalues --- 0.42516 0.43473 0.45503 0.45779 0.46357 Eigenvalues --- 0.46414 0.47800 0.48038 0.48833 0.49504 Eigenvalues --- 0.50533 0.51208 0.51531 0.52033 0.52832 Eigenvalues --- 0.54689 0.55449 0.56919 0.58911 0.60439 Eigenvalues --- 0.64376 0.67268 1.29645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.02837330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65680 0.34320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 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-0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000023 0.000004 NO Predicted change in Energy=-1.181415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612524 5.315347 7.281437 2 9 0 -1.115673 7.945794 3.831408 3 9 0 3.888855 9.618383 3.864480 4 8 0 3.105104 5.629121 4.901135 5 1 0 3.257144 5.388173 3.965626 6 7 0 5.277048 7.434528 0.956553 7 7 0 4.369484 6.034455 2.467797 8 7 0 4.958073 7.079230 3.088873 9 7 0 2.047222 7.544759 8.477738 10 7 0 -0.367790 9.397661 15.460535 11 6 0 4.583816 6.294011 1.190459 12 6 0 5.490529 7.902973 2.173884 13 6 0 4.934253 7.174467 4.540264 14 6 0 3.530671 6.931658 5.060428 15 6 0 2.415910 8.011399 4.920381 16 6 0 1.057806 7.521379 4.582121 17 6 0 0.114238 8.377775 4.147414 18 6 0 0.348406 9.808774 4.259136 19 6 0 1.637500 10.186833 4.203031 20 6 0 2.661778 9.350699 4.358449 21 6 0 3.062571 7.583965 6.292789 22 6 0 2.279421 6.924834 7.358521 23 6 0 0.980539 5.534051 8.859942 24 6 0 1.311196 6.769190 9.346580 25 6 0 0.950142 7.317845 10.667411 26 6 0 0.332434 6.522219 11.641482 27 6 0 -0.010169 7.052492 12.874999 28 6 0 0.268324 8.396477 13.151341 29 6 0 0.890067 9.200414 12.190005 30 6 0 1.226987 8.659685 10.958148 31 6 0 -0.084039 8.951173 14.430535 32 1 0 4.227257 5.638215 0.409523 33 1 0 6.007576 8.813860 2.438662 34 1 0 0.825972 6.470177 4.700519 35 1 0 -0.477034 10.446100 4.570826 36 1 0 3.689908 8.376065 6.689436 37 1 0 0.405226 4.750888 9.331433 38 1 0 0.122513 5.476870 11.442769 39 1 0 -0.487393 6.433538 13.626250 40 1 0 1.103993 10.240036 12.411328 41 1 0 1.708242 9.272555 10.205405 42 1 0 5.317390 8.152117 4.821911 43 1 0 5.576976 6.395815 4.960035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947554 5.276736 0.000000 4 O 2.827027 4.932165 4.195608 0.000000 5 H 3.701983 5.067639 4.278314 0.977931 0.000000 6 N 7.610770 7.028020 3.892601 4.851449 4.161983 7 N 5.593664 5.966540 3.876373 2.772019 1.974456 8 N 5.646377 6.180022 2.862182 2.969950 2.553729 9 N 2.567173 5.634990 5.382720 4.192956 5.145283 10 N 9.353320 11.743247 12.354604 11.737284 12.702326 11 C 6.847362 6.495165 4.322593 4.049418 3.206580 12 C 6.915333 6.811103 2.892422 4.277681 3.810849 13 C 4.690867 6.139953 2.742675 2.421592 2.516695 14 C 3.350318 4.911972 2.962613 1.379523 1.912003 15 C 3.672698 3.696247 2.422166 2.480042 2.915570 16 C 3.529957 2.338313 3.595452 2.806037 3.125336 17 C 4.630920 1.341323 3.983327 4.131401 4.341500 18 C 5.560862 2.407732 3.567461 5.047876 5.299870 19 C 5.762689 3.569358 2.346562 4.838797 5.070183 20 C 5.092039 4.064562 1.349584 3.786977 4.026212 21 C 2.868220 4.862822 3.273880 2.399984 3.205472 22 C 1.743887 5.000955 4.696148 2.898166 3.850844 23 C 1.714327 5.957916 7.077762 4.493881 5.399865 24 C 2.543478 6.139317 6.694449 4.927459 5.886305 25 C 3.989183 7.168881 7.759406 6.383228 7.345735 26 C 4.701614 8.069748 9.094840 7.342861 8.292090 27 C 6.077726 9.154598 10.147691 8.678331 9.634429 28 C 6.764319 9.432905 10.042265 9.152676 10.117327 29 C 6.301566 8.686956 8.858995 8.413569 9.368919 30 C 4.985122 7.535789 7.637065 7.028445 7.982461 31 C 8.197998 10.696567 11.307987 10.583767 11.548714 32 H 7.359637 6.751379 5.281380 4.629675 3.694524 33 H 7.416774 7.309853 2.677535 4.962931 4.651003 34 H 2.934865 2.588974 4.471176 2.437635 2.760688 35 H 6.167519 2.684422 4.499447 6.011997 6.316089 36 H 3.746196 5.607768 3.092460 3.329522 4.066193 37 H 2.445132 6.539941 8.106526 5.261956 6.109947 38 H 4.422998 8.097006 9.421673 7.191106 8.108110 39 H 6.776184 9.930790 11.161852 9.469992 10.413549 40 H 7.129303 9.154534 9.010578 9.037034 9.975295 41 H 4.921204 7.096663 6.714313 6.584916 7.511482 42 H 5.274710 6.512140 2.259939 3.356486 3.552074 43 H 4.719449 6.961881 3.799334 2.588714 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617652 6.142446 0.000000 10 N 15.687052 14.232505 13.667406 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420315 12 C 1.321707 2.198746 1.341367 7.191888 14.597572 13 C 3.609449 2.431813 1.454708 4.896506 12.341255 14 C 4.488262 2.868853 2.438500 3.775517 11.377232 15 C 4.922481 3.706741 3.268937 3.606727 10.989339 16 C 5.563658 4.201015 4.199687 4.019369 11.130708 17 C 6.142142 5.139979 5.125374 4.814774 11.369223 18 C 6.390274 5.798573 5.483516 5.080191 11.231799 19 C 5.600100 5.264696 4.682387 5.041978 11.461910 20 C 4.699387 4.181902 3.470499 4.539564 11.508120 21 C 5.779416 4.328922 3.756696 2.409663 9.955122 22 C 7.087365 5.392617 5.042708 1.300335 8.874979 23 C 9.194311 7.252233 7.177297 2.307995 7.766164 24 C 9.303936 7.563771 7.249465 1.377726 6.863549 25 C 10.631863 8.976228 8.576403 2.459623 5.388564 26 C 11.808862 10.034550 9.739298 3.741037 4.831527 27 C 13.044155 11.337002 10.975081 4.879661 3.508947 28 C 13.218378 11.684895 11.179542 5.072717 2.596034 29 C 12.188289 10.800508 10.192090 4.226242 3.509627 30 C 10.859829 9.426196 8.851233 2.840471 4.833158 31 C 14.580454 13.093824 12.552305 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572255 16.179643 33 H 2.152411 3.226342 2.129124 7.332494 14.510524 34 H 5.895704 4.210865 4.476897 4.112611 11.214865 35 H 7.432495 6.882883 6.562955 5.482117 10.940609 36 H 6.022578 4.875161 4.031634 2.566615 9.718064 37 H 10.053616 8.029470 8.069644 3.351218 7.730198 38 H 11.847463 9.944737 9.784568 4.095373 5.635197 39 H 13.955357 12.176190 11.878819 5.845191 3.487826 40 H 12.509881 11.279369 10.571319 4.860795 3.489041 41 H 10.082459 8.799891 8.125091 2.466783 5.651722 42 H 3.931609 3.305279 2.069690 4.942465 12.126541 43 H 4.146896 2.792824 2.085988 5.114047 12.434301 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061079 3.621689 1.516433 0.000000 15 C 4.643442 4.124110 2.680858 1.558251 0.000000 16 C 5.044061 5.059077 3.892165 2.586815 1.482898 17 C 5.750024 5.746717 4.983455 3.820584 2.455483 18 C 6.301511 5.867008 5.296093 4.364250 2.818221 19 C 5.736762 4.917244 4.478466 3.862045 2.419303 20 C 4.803512 3.856172 3.151696 2.664490 1.473073 21 C 5.478315 4.791881 2.596580 1.470828 1.576190 22 C 6.614617 6.176441 3.879822 2.616659 2.672785 23 C 8.507768 8.405663 6.081319 4.784641 4.870081 24 C 8.801031 8.378536 6.032534 4.829448 4.728078 25 C 10.201199 9.648704 7.309968 6.184379 5.971420 26 C 11.284955 10.869583 8.487017 7.328481 7.192478 27 C 12.578095 12.062125 9.691749 8.580191 8.371459 28 C 12.888232 12.166328 9.869896 8.845987 8.515229 29 C 11.961646 11.098210 8.886981 7.934161 7.522592 30 C 10.595870 9.793553 7.559029 6.563241 6.187766 31 C 14.288072 13.505555 11.231981 10.244192 9.878054 32 H 1.080307 3.136551 4.463511 4.877411 5.409327 33 H 3.151943 1.080351 2.873389 4.068341 4.438799 34 H 5.145187 5.494987 4.171292 2.767290 2.225221 35 H 7.367423 6.915536 6.323491 5.352823 3.797246 36 H 5.947500 4.884287 2.758835 2.182964 2.210341 37 H 9.279941 9.328797 7.024324 5.724129 5.842189 38 H 11.210745 10.982431 8.583662 7.380124 7.363767 39 H 13.430768 13.001980 10.606525 9.474507 9.311873 40 H 12.393070 11.380194 9.274818 8.418424 7.924786 41 H 9.920176 8.982582 6.848572 5.939010 5.479306 42 H 4.144651 2.665351 1.087161 2.176873 2.906559 43 H 3.899542 3.168854 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056133 3.629441 2.650219 22 C 3.091376 4.136455 4.653184 4.583647 3.877042 23 C 4.717541 5.571819 6.311915 6.615648 6.136515 24 C 4.830121 5.572394 6.004009 6.184081 5.776653 25 C 6.089645 6.658269 6.901653 7.105756 6.845817 26 C 7.166524 7.723454 8.080887 8.394233 8.152835 27 C 8.374500 8.828510 9.053108 9.367067 9.216978 28 C 8.649891 9.005264 9.004016 9.227798 9.162648 29 C 7.792765 8.121694 7.972589 8.082291 8.030866 30 C 6.479049 6.906792 6.853399 6.937745 6.789120 31 C 10.016955 10.301004 10.216646 10.444730 10.447299 32 H 5.567971 6.196284 6.874486 6.464323 5.641567 33 H 5.546634 6.151539 6.027452 4.908729 3.894630 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387173 4.373174 3.697765 2.727721 37 H 5.536917 6.333485 7.163354 7.574200 7.140089 38 H 7.219646 7.850957 8.391723 8.768851 8.464161 39 H 9.239443 9.694862 9.991677 10.363370 10.213680 40 H 8.287926 8.528769 8.198484 8.225788 8.250241 41 H 5.925455 6.327775 6.123300 6.072018 5.924714 42 H 4.312701 5.251539 5.268020 4.250256 2.950199 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507099 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305177 7.330622 9.053265 9.468554 10.898849 33 H 5.003998 6.455430 8.789829 8.599768 9.773844 34 H 2.962807 3.063365 4.266266 4.680891 6.028082 35 H 4.866804 5.269592 6.682010 6.286912 6.999369 36 H 1.085497 2.131483 4.486516 3.911616 4.944739 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734005 4.039335 2.676202 2.146871 42 H 2.751452 4.143654 6.478290 6.199574 7.344300 43 H 3.083856 4.111747 6.089265 6.130096 7.404856 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920906 13.241754 13.624796 12.751700 11.375604 33 H 11.052183 12.175090 12.160375 11.019392 9.770335 34 H 6.958682 8.237739 8.685505 7.971870 6.641738 35 H 8.126885 8.982975 8.853347 7.840445 6.847835 36 H 6.263557 7.328275 7.311900 6.226951 4.936428 37 H 2.911914 4.245798 5.282117 5.310818 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603076 9.718246 9.743315 8.659615 7.392052 43 H 8.494878 9.710514 9.964032 9.061201 7.747572 31 32 33 34 35 31 C 0.000000 32 H 15.038342 0.000000 33 H 13.451084 4.167932 0.000000 34 H 10.082494 5.538370 6.120283 0.000000 35 H 9.980136 7.909649 7.018582 4.186002 0.000000 36 H 8.631225 6.871816 4.861309 3.973705 5.112432 37 H 6.624396 9.746576 9.767516 4.957655 7.475106 38 H 4.586959 11.773167 11.262478 6.851237 8.501547 39 H 2.673584 14.054975 13.153429 9.021915 9.904618 40 H 2.673908 13.227806 11.204159 8.587532 8.000974 41 H 4.600791 10.747705 8.889149 6.239831 6.156389 42 H 11.051678 5.193963 2.567905 4.797551 6.237047 43 H 11.325517 4.806543 3.519897 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612550 2.250493 0.000000 39 H 8.327224 4.698248 2.460648 0.000000 40 H 6.549916 6.332834 4.958746 4.300927 0.000000 41 H 4.134336 4.786142 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830598 10.684822 8.928123 43 H 3.236239 6.968638 8.521823 10.577395 9.503020 41 42 43 41 H 0.000000 42 H 6.577488 0.000000 43 H 7.124370 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270216 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7337333451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000038 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2463 1739. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2378 1618. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000207 -0.000000930 2 9 -0.000000239 0.000001136 0.000000353 3 9 -0.000000434 0.000001389 0.000000756 4 8 -0.000000044 0.000000980 -0.000000975 5 1 -0.000000075 0.000001323 -0.000001010 6 7 -0.000000408 0.000002772 -0.000000269 7 7 -0.000000071 0.000002027 -0.000000840 8 7 -0.000000142 0.000001875 -0.000000378 9 7 0.000000068 -0.000000694 0.000000024 10 7 0.000000540 -0.000003833 0.000000977 11 6 -0.000000376 0.000002488 -0.000000746 12 6 -0.000000488 0.000002243 -0.000000090 13 6 -0.000000137 0.000001204 -0.000000471 14 6 -0.000000115 0.000000778 -0.000000279 15 6 -0.000000225 0.000001000 0.000000148 16 6 -0.000000080 0.000000950 0.000000095 17 6 -0.000000288 0.000000906 0.000000515 18 6 -0.000000408 0.000001042 0.000000956 19 6 -0.000000103 0.000001245 0.000001083 20 6 -0.000000239 0.000000994 0.000000888 21 6 0.000000033 0.000000345 -0.000000127 22 6 0.000000032 -0.000000199 -0.000000324 23 6 0.000000218 -0.000000806 -0.000000837 24 6 0.000000234 -0.000001092 -0.000000176 25 6 0.000000253 -0.000001680 -0.000000049 26 6 0.000000466 -0.000002093 -0.000000441 27 6 0.000000405 -0.000002916 -0.000000122 28 6 0.000000432 -0.000002853 0.000000379 29 6 0.000000389 -0.000002191 0.000000557 30 6 0.000000171 -0.000001885 0.000000456 31 6 0.000000308 -0.000003174 0.000001074 32 1 -0.000000301 0.000002853 -0.000000984 33 1 -0.000000397 0.000002124 0.000000268 34 1 -0.000000092 0.000000897 -0.000000398 35 1 -0.000000382 0.000000858 0.000001414 36 1 -0.000000069 0.000000170 0.000000260 37 1 0.000000352 -0.000001129 -0.000001073 38 1 0.000000467 -0.000002043 -0.000000742 39 1 0.000000550 -0.000003021 -0.000000249 40 1 0.000000223 -0.000002387 0.000001251 41 1 0.000000118 -0.000001443 0.000000764 42 1 -0.000000205 0.000001029 0.000000033 43 1 -0.000000062 0.000001017 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 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 0.000000398 RMS 0.000000077 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 100 DE= 2.73D-11 DEPred=-1.18D-12 R=-2.31D+01 Trust test=-2.31D+01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00188 0.00339 0.00583 0.00776 Eigenvalues --- 0.01213 0.01469 0.01546 0.01701 0.01751 Eigenvalues --- 0.01801 0.01890 0.01925 0.01972 0.02093 Eigenvalues --- 0.02103 0.02139 0.02150 0.02155 0.02186 Eigenvalues --- 0.02199 0.02203 0.02224 0.02266 0.02351 Eigenvalues --- 0.02400 0.02511 0.02565 0.02596 0.02696 Eigenvalues --- 0.03076 0.03510 0.04704 0.05230 0.05673 Eigenvalues --- 0.05801 0.06002 0.06714 0.06889 0.07458 Eigenvalues --- 0.07839 0.08391 0.09113 0.10225 0.12033 Eigenvalues --- 0.12864 0.14161 0.15426 0.15874 0.15909 Eigenvalues --- 0.15974 0.15993 0.16005 0.16028 0.16098 Eigenvalues --- 0.16386 0.16957 0.18144 0.19459 0.21079 Eigenvalues --- 0.21997 0.22284 0.22724 0.22880 0.23832 Eigenvalues --- 0.23959 0.24315 0.24403 0.24653 0.24986 Eigenvalues --- 0.25268 0.25721 0.26208 0.27605 0.28614 Eigenvalues --- 0.29560 0.29767 0.31162 0.31915 0.32514 Eigenvalues --- 0.32638 0.33346 0.34348 0.34620 0.34825 Eigenvalues --- 0.35062 0.35129 0.35283 0.35324 0.35400 Eigenvalues --- 0.35438 0.35472 0.35559 0.35772 0.35972 Eigenvalues --- 0.36129 0.36270 0.38236 0.40131 0.42086 Eigenvalues --- 0.42518 0.43572 0.45341 0.45773 0.46331 Eigenvalues --- 0.46427 0.47872 0.48064 0.48614 0.49331 Eigenvalues --- 0.50598 0.51097 0.51889 0.51958 0.53116 Eigenvalues --- 0.54617 0.55466 0.56840 0.58896 0.60260 Eigenvalues --- 0.64369 0.67628 1.29730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.24633817D-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: 0.33800 0.66200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.133041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612479 5.315368 7.281423 2 9 0 -1.115671 7.945788 3.831348 3 9 0 3.888853 9.618389 3.864483 4 8 0 3.105094 5.629129 4.901138 5 1 0 3.257152 5.388173 3.965635 6 7 0 5.277064 7.434517 0.956569 7 7 0 4.369523 6.034433 2.467817 8 7 0 4.958081 7.079228 3.088889 9 7 0 2.047203 7.544769 8.477737 10 7 0 -0.367726 9.397631 15.460574 11 6 0 4.583858 6.293984 1.190479 12 6 0 5.490524 7.902977 2.173898 13 6 0 4.934245 7.174475 4.540279 14 6 0 3.530658 6.931667 5.060431 15 6 0 2.415896 8.011407 4.920370 16 6 0 1.057798 7.521383 4.582096 17 6 0 0.114235 8.377774 4.147369 18 6 0 0.348398 9.808775 4.259083 19 6 0 1.637492 10.186836 4.202996 20 6 0 2.661769 9.350705 4.358435 21 6 0 3.062546 7.583978 6.292785 22 6 0 2.279392 6.924848 7.358514 23 6 0 0.980502 5.534069 8.859932 24 6 0 1.311174 6.769201 9.346577 25 6 0 0.950136 7.317848 10.667416 26 6 0 0.332438 6.522216 11.641488 27 6 0 -0.010148 7.052481 12.875014 28 6 0 0.268352 8.396463 13.151362 29 6 0 0.890086 9.200406 12.190024 30 6 0 1.226988 8.659685 10.958158 31 6 0 -0.083990 8.951150 14.430566 32 1 0 4.227322 5.638173 0.409546 33 1 0 6.007547 8.813878 2.438673 34 1 0 0.825964 6.470181 4.700496 35 1 0 -0.477049 10.446100 4.570755 36 1 0 3.689880 8.376079 6.689434 37 1 0 0.405184 4.750907 9.331421 38 1 0 0.122515 5.476869 11.442771 39 1 0 -0.487363 6.433523 13.626267 40 1 0 1.104018 10.240026 12.411352 41 1 0 1.708236 9.272558 10.205414 42 1 0 5.317377 8.152128 4.821924 43 1 0 5.576966 6.395827 4.960062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947549 5.276736 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067643 4.278318 0.977931 0.000000 6 N 7.610765 7.028002 3.892607 4.851444 4.161976 7 N 5.593670 5.966561 3.876397 2.772022 1.974457 8 N 5.646379 6.180019 2.862189 2.969949 2.553725 9 N 2.567174 5.635025 5.382721 4.192954 5.145284 10 N 9.353320 11.743345 12.354616 11.737281 12.702327 11 C 6.847362 6.495173 4.322614 4.049416 3.206576 12 C 6.915328 6.811078 2.892415 4.277675 3.810842 13 C 4.690872 6.139950 2.742673 2.421593 2.516691 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672693 3.696247 2.422166 2.480043 2.915577 16 C 3.529949 2.338313 3.595452 2.806035 3.125343 17 C 4.630913 1.341323 3.983327 4.131398 4.341506 18 C 5.560858 2.407732 3.567461 5.047875 5.299876 19 C 5.762685 3.569359 2.346561 4.838796 5.070189 20 C 5.092034 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862826 3.273876 2.399984 3.205473 22 C 1.743887 5.000967 4.696146 2.898166 3.850846 23 C 1.714327 5.957935 7.077760 4.493882 5.399867 24 C 2.543478 6.139356 6.694450 4.927458 5.886307 25 C 3.989182 7.168939 7.759410 6.383226 7.345736 26 C 4.701613 8.069812 9.094844 7.342856 8.292089 27 C 6.077725 9.154675 10.147697 8.678326 9.634428 28 C 6.764319 9.432989 10.042273 9.152673 10.117328 29 C 6.301566 8.687035 8.859004 8.413568 9.368922 30 C 4.985122 7.535856 7.637072 7.028445 7.982465 31 C 8.197998 10.696660 11.307997 10.583764 11.548715 32 H 7.359639 6.751399 5.281407 4.629674 3.694522 33 H 7.416766 7.309813 2.677506 4.962923 4.650994 34 H 2.934856 2.588973 4.471176 2.437633 2.760695 35 H 6.167516 2.684422 4.499447 6.011997 6.316095 36 H 3.746198 5.607773 3.092455 3.329521 4.066193 37 H 2.445132 6.539959 8.106524 5.261956 6.109950 38 H 4.422997 8.097063 9.421675 7.191100 8.108106 39 H 6.776183 9.930869 11.161858 9.469987 10.413547 40 H 7.129303 9.154617 9.010589 9.037034 9.975300 41 H 4.921204 7.096724 6.714321 6.584917 7.511487 42 H 5.274714 6.512136 2.259933 3.356486 3.552071 43 H 4.719456 6.961879 3.799331 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617660 6.142444 0.000000 10 N 15.687053 14.232510 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420324 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609450 2.431811 1.454707 4.896499 12.341238 14 C 4.488259 2.868861 2.438501 3.775515 11.377230 15 C 4.922479 3.706764 3.268942 3.606736 10.989362 16 C 5.563650 4.201038 4.199688 4.019389 11.130755 17 C 6.142128 5.140002 5.125373 4.814805 11.369301 18 C 6.390262 5.798597 5.483517 5.080226 11.231886 19 C 5.600092 5.264721 4.682390 5.042003 11.461972 20 C 4.699386 4.181927 3.470504 4.539575 11.508151 21 C 5.779414 4.328932 3.756697 2.409663 9.955122 22 C 7.087362 5.392625 5.042709 1.300335 8.874979 23 C 9.194308 7.252238 7.177297 2.307995 7.766164 24 C 9.303933 7.563777 7.249463 1.377726 6.863549 25 C 10.631861 8.976234 8.576400 2.459623 5.388564 26 C 11.808858 10.034552 9.739291 3.741037 4.831527 27 C 13.044152 11.337005 10.975074 4.879660 3.508947 28 C 13.218378 11.684901 11.179536 5.072718 2.596034 29 C 12.188291 10.800517 10.192087 4.226243 3.509628 30 C 10.859831 9.426206 8.851231 2.840472 4.833159 31 C 14.580455 13.093830 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572265 16.179661 33 H 2.152411 3.226342 2.129124 7.332480 14.510506 34 H 5.895695 4.210884 4.476897 4.112628 11.214907 35 H 7.432482 6.882907 6.562956 5.482159 10.940721 36 H 6.022577 4.875169 4.031635 2.566611 9.718057 37 H 10.053612 8.029475 8.069644 3.351218 7.730197 38 H 11.847456 9.944735 9.784560 4.095371 5.635197 39 H 13.955352 12.176190 11.878810 5.845191 3.487826 40 H 12.509886 11.279380 10.571318 4.860796 3.489042 41 H 10.082464 8.799904 8.125092 2.466784 5.651722 42 H 3.931611 3.305280 2.069690 4.942458 12.126522 43 H 4.146899 2.792813 2.085987 5.114033 12.434265 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621683 1.516433 0.000000 15 C 4.643456 4.124100 2.680859 1.558252 0.000000 16 C 5.044073 5.059061 3.892164 2.586814 1.482898 17 C 5.750035 5.746695 4.983453 3.820583 2.455484 18 C 6.301524 5.866986 5.296093 4.364251 2.818223 19 C 5.736779 4.917226 4.478466 3.862046 2.419304 20 C 4.803531 3.856160 3.151696 2.664491 1.473072 21 C 5.478321 4.791875 2.596580 1.470828 1.576190 22 C 6.614621 6.176436 3.879821 2.616659 2.672787 23 C 8.507770 8.405658 6.081317 4.784641 4.870083 24 C 8.801036 8.378529 6.032528 4.829447 4.728086 25 C 10.201204 9.648697 7.309958 6.184377 5.971433 26 C 11.284957 10.869573 8.487004 7.328478 7.192491 27 C 12.578098 12.062115 9.691734 8.580187 8.371475 28 C 12.888240 12.166319 9.869881 8.845984 8.515248 29 C 11.961656 11.098204 8.886968 7.934160 7.522611 30 C 10.595880 9.793548 7.559019 6.563241 6.187783 31 C 14.288080 13.505547 11.231964 10.244190 9.878076 32 H 1.080307 3.136551 4.463510 4.877416 5.409347 33 H 3.151943 1.080351 2.873390 4.068331 4.438777 34 H 5.145195 5.494973 4.171292 2.767290 2.225221 35 H 7.367436 6.915514 6.323493 5.352825 3.797248 36 H 5.947506 4.884282 2.758834 2.182964 2.210341 37 H 9.279942 9.328792 7.024323 5.724129 5.842191 38 H 11.210743 10.982420 8.583648 7.380119 7.363777 39 H 13.430769 13.001969 10.606508 9.474502 9.311889 40 H 12.393083 11.380189 9.274806 8.418424 7.924808 41 H 9.920190 8.982578 6.848565 5.939011 5.479323 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899537 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653197 4.583655 3.877044 23 C 4.717550 5.571833 6.311931 6.615658 6.136517 24 C 4.830141 5.572427 6.004044 6.184104 5.776663 25 C 6.089675 6.658317 6.901705 7.105792 6.845834 26 C 7.166555 7.723505 8.080942 8.394270 8.152852 27 C 8.374537 8.828571 9.053175 9.367112 9.217000 28 C 8.649932 9.005331 9.004091 9.227851 9.162674 29 C 7.792805 8.121759 7.972663 8.082343 8.030893 30 C 6.479084 6.906848 6.853462 6.937789 6.789143 31 C 10.017000 10.301077 10.216729 10.444788 10.447328 32 H 5.567992 6.196307 6.874511 6.464350 5.641593 33 H 5.546605 6.151501 6.027411 4.908690 3.894599 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373182 3.697771 2.727722 37 H 5.536924 6.333498 7.163369 7.574209 7.140091 38 H 7.219672 7.851001 8.391770 8.768882 8.464174 39 H 9.239480 9.694923 9.991744 10.363417 10.213701 40 H 8.287968 8.528838 8.198563 8.225845 8.250270 41 H 5.925487 6.327827 6.123360 6.072062 5.924737 42 H 4.312700 5.251536 5.268019 4.250255 2.950197 43 H 4.672538 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518317 4.953758 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305185 7.330629 9.053270 9.468562 10.898860 33 H 5.003985 6.455418 8.789818 8.599754 9.773829 34 H 2.962807 3.063370 4.266274 4.680909 6.028108 35 H 4.866812 5.269609 6.682031 6.286955 6.999434 36 H 1.085497 2.131482 4.486514 3.911612 4.944733 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293334 4.840446 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896938 4.634909 3.406481 41 H 4.471480 3.734006 4.039335 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199568 7.344290 43 H 3.083854 4.111743 6.089261 6.130082 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624811 12.751717 11.375621 33 H 11.052167 12.175073 12.160358 11.019377 9.770320 34 H 6.958710 8.237773 8.685541 7.971905 6.641768 35 H 8.126955 8.983059 8.853442 7.840539 6.847915 36 H 6.263550 7.328268 7.311893 6.226945 4.936423 37 H 2.911914 4.245797 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603062 9.718230 9.743299 8.659601 7.392041 43 H 8.494852 9.710484 9.964001 9.061173 7.747549 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451066 4.167932 0.000000 34 H 10.082533 5.538386 6.120259 0.000000 35 H 9.980242 7.909673 7.018541 4.186002 0.000000 36 H 8.631218 6.871824 4.861299 3.973705 5.112444 37 H 6.624395 9.746580 9.767506 4.957663 7.475124 38 H 4.586959 11.773169 11.262461 6.851261 8.501608 39 H 2.673584 14.054983 13.153411 9.021948 9.904704 40 H 2.673909 13.227827 11.204144 8.587569 8.001075 41 H 4.600792 10.747725 8.889136 6.239860 6.156464 42 H 11.051661 5.193965 2.567905 4.797549 6.237048 43 H 11.325482 4.806534 3.519911 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612543 2.250494 0.000000 39 H 8.327216 4.698249 2.460648 0.000000 40 H 6.549910 6.332832 4.958746 4.300927 0.000000 41 H 4.134332 4.786140 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830585 10.684805 8.928109 43 H 3.236235 6.968635 8.521798 10.577363 9.502992 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124351 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270200 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323321909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000042 0.000025 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1933 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2230 164. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000187 -0.000000132 -0.000000921 2 9 -0.000000212 0.000001108 0.000000382 3 9 -0.000000234 0.000001428 0.000000726 4 8 -0.000000040 0.000000988 -0.000000840 5 1 -0.000000068 0.000001283 -0.000001136 6 7 -0.000000479 0.000002607 -0.000000125 7 7 -0.000000260 0.000002079 -0.000000841 8 7 -0.000000274 0.000001797 -0.000000389 9 7 0.000000116 -0.000000724 -0.000000072 10 7 0.000000496 -0.000003850 0.000000839 11 6 -0.000000365 0.000002527 -0.000000856 12 6 -0.000000212 0.000002281 -0.000000008 13 6 -0.000000170 0.000001143 -0.000000318 14 6 -0.000000012 0.000000927 -0.000000425 15 6 -0.000000170 0.000000751 0.000000135 16 6 -0.000000174 0.000000882 0.000000019 17 6 -0.000000254 0.000001357 0.000000463 18 6 -0.000000225 0.000000808 0.000001142 19 6 -0.000000509 0.000001122 0.000001162 20 6 -0.000000337 0.000001195 0.000000684 21 6 -0.000000103 0.000000292 0.000000026 22 6 0.000000134 -0.000000181 -0.000000279 23 6 0.000000272 -0.000000924 -0.000000745 24 6 0.000000207 -0.000001100 -0.000000354 25 6 0.000000294 -0.000001673 0.000000004 26 6 0.000000369 -0.000002092 -0.000000261 27 6 0.000000489 -0.000002608 -0.000000133 28 6 0.000000383 -0.000002822 0.000000453 29 6 0.000000238 -0.000002414 0.000000827 30 6 0.000000237 -0.000001767 0.000000528 31 6 0.000000441 -0.000003270 0.000000840 32 1 -0.000000356 0.000002905 -0.000001019 33 1 -0.000000384 0.000002166 0.000000235 34 1 -0.000000101 0.000000812 -0.000000363 35 1 -0.000000282 0.000000863 0.000001392 36 1 -0.000000059 0.000000217 0.000000211 37 1 0.000000302 -0.000001156 -0.000001097 38 1 0.000000420 -0.000002093 -0.000000781 39 1 0.000000526 -0.000003032 -0.000000312 40 1 0.000000227 -0.000002392 0.000001203 41 1 0.000000136 -0.000001424 0.000000739 42 1 -0.000000149 0.000001098 0.000000014 43 1 -0.000000048 0.000001016 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 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 0.000000193 RMS 0.000000045 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 101 DE= -3.68D-11 DEPred=-3.13D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00062 0.00200 0.00262 0.00580 0.00816 Eigenvalues --- 0.01156 0.01494 0.01560 0.01703 0.01745 Eigenvalues --- 0.01811 0.01905 0.01923 0.01992 0.02090 Eigenvalues --- 0.02103 0.02136 0.02150 0.02156 0.02186 Eigenvalues --- 0.02200 0.02204 0.02226 0.02269 0.02357 Eigenvalues --- 0.02434 0.02515 0.02568 0.02621 0.02672 Eigenvalues --- 0.03132 0.03534 0.04656 0.05279 0.05707 Eigenvalues --- 0.05893 0.06007 0.06694 0.06886 0.07470 Eigenvalues --- 0.07893 0.08340 0.09125 0.10342 0.12179 Eigenvalues --- 0.12929 0.14132 0.15439 0.15843 0.15898 Eigenvalues --- 0.15976 0.15994 0.16004 0.16019 0.16090 Eigenvalues --- 0.16435 0.16919 0.18143 0.19431 0.21105 Eigenvalues --- 0.21986 0.22281 0.22813 0.22894 0.23787 Eigenvalues --- 0.23987 0.24309 0.24414 0.24665 0.24983 Eigenvalues --- 0.25273 0.25750 0.26232 0.27643 0.28530 Eigenvalues --- 0.29458 0.29685 0.31119 0.31861 0.32525 Eigenvalues --- 0.32650 0.33336 0.34331 0.34605 0.34836 Eigenvalues --- 0.35021 0.35124 0.35286 0.35290 0.35393 Eigenvalues --- 0.35428 0.35455 0.35560 0.35773 0.35966 Eigenvalues --- 0.36128 0.36218 0.37979 0.39983 0.41951 Eigenvalues --- 0.42517 0.43616 0.45490 0.45773 0.46328 Eigenvalues --- 0.46366 0.47828 0.48034 0.48651 0.49432 Eigenvalues --- 0.50356 0.51038 0.51733 0.51910 0.53016 Eigenvalues --- 0.54809 0.55404 0.56940 0.58866 0.60247 Eigenvalues --- 0.64384 0.67508 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.76294670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83376 0.16624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 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2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87040 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 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0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000015 0.000004 NO Predicted change in Energy=-5.782358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612497 5.315358 7.281429 2 9 0 -1.115669 7.945794 3.831372 3 9 0 3.888858 9.618386 3.864487 4 8 0 3.105097 5.629125 4.901136 5 1 0 3.257146 5.388173 3.965630 6 7 0 5.277054 7.434523 0.956562 7 7 0 4.369503 6.034444 2.467807 8 7 0 4.958076 7.079228 3.088882 9 7 0 2.047212 7.544763 8.477738 10 7 0 -0.367757 9.397645 15.460556 11 6 0 4.583835 6.293998 1.190470 12 6 0 5.490526 7.902975 2.173893 13 6 0 4.934249 7.174469 4.540273 14 6 0 3.530664 6.931662 5.060430 15 6 0 2.415904 8.011404 4.920375 16 6 0 1.057802 7.521382 4.582106 17 6 0 0.114239 8.377777 4.147388 18 6 0 0.348405 9.808776 4.259106 19 6 0 1.637500 10.186836 4.203012 20 6 0 2.661776 9.350702 4.358443 21 6 0 3.062558 7.583970 6.292787 22 6 0 2.279405 6.924841 7.358518 23 6 0 0.980517 5.534061 8.859936 24 6 0 1.311184 6.769195 9.346579 25 6 0 0.950138 7.317847 10.667414 26 6 0 0.332444 6.522215 11.641489 27 6 0 -0.010150 7.052483 12.875010 28 6 0 0.268339 8.396470 13.151352 29 6 0 0.890069 9.200412 12.190012 30 6 0 1.226980 8.659687 10.958150 31 6 0 -0.084013 8.951161 14.430551 32 1 0 4.227287 5.638195 0.409535 33 1 0 6.007561 8.813868 2.438669 34 1 0 0.825968 6.470180 4.700506 35 1 0 -0.477038 10.446102 4.570785 36 1 0 3.689894 8.376071 6.689436 37 1 0 0.405199 4.750900 9.331425 38 1 0 0.122529 5.476865 11.442777 39 1 0 -0.487363 6.433526 13.626265 40 1 0 1.103992 10.240035 12.411335 41 1 0 1.708225 9.272561 10.205405 42 1 0 5.317386 8.152119 4.821920 43 1 0 5.576970 6.395817 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067639 4.278317 0.977931 0.000000 6 N 7.610767 7.028004 3.892605 4.851446 4.161979 7 N 5.593667 5.966546 3.876387 2.772020 1.974456 8 N 5.646378 6.180017 2.862187 2.969949 2.553727 9 N 2.567174 5.635012 5.382718 4.192955 5.145284 10 N 9.353320 11.743303 12.354606 11.737282 12.702327 11 C 6.847362 6.495163 4.322606 4.049416 3.206577 12 C 6.915330 6.811085 2.892419 4.277677 3.810845 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915574 16 C 3.529953 2.338312 3.595453 2.806035 3.125339 17 C 4.630917 1.341323 3.983327 4.131399 4.341502 18 C 5.560860 2.407732 3.567461 5.047874 5.299871 19 C 5.762688 3.569359 2.346562 4.838797 5.070185 20 C 5.092036 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205472 22 C 1.743887 5.000963 4.696145 2.898166 3.850846 23 C 1.714327 5.957929 7.077759 4.493882 5.399867 24 C 2.543478 6.139341 6.694447 4.927458 5.886307 25 C 3.989182 7.168916 7.759405 6.383227 7.345736 26 C 4.701613 8.069792 9.094840 7.342858 8.292089 27 C 6.077725 9.154648 10.147692 8.678328 9.634429 28 C 6.764319 9.432954 10.042266 9.152675 10.117327 29 C 6.301566 8.686997 8.858995 8.413569 9.368921 30 C 4.985122 7.535822 7.637065 7.028445 7.982463 31 C 8.197998 10.696620 11.307989 10.583766 11.548715 32 H 7.359638 6.751382 5.281397 4.629674 3.694523 33 H 7.416770 7.309828 2.677519 4.962926 4.650998 34 H 2.934860 2.588973 4.471177 2.437633 2.760691 35 H 6.167518 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607771 3.092453 3.329521 4.066193 37 H 2.445132 6.539953 8.106523 5.261957 6.109949 38 H 4.422998 8.097051 9.421672 7.191102 8.108108 39 H 6.776183 9.930844 11.161852 9.469989 10.413548 40 H 7.129303 9.154573 9.010579 9.037035 9.975298 41 H 4.921204 7.096688 6.714312 6.584917 7.511485 42 H 5.274712 6.512139 2.259935 3.356485 3.552072 43 H 4.719453 6.961879 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142444 0.000000 10 N 15.687051 14.232507 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488260 2.868857 2.438500 3.775516 11.377231 15 C 4.922478 3.706752 3.268939 3.606732 10.989351 16 C 5.563650 4.201024 4.199685 4.019381 11.130734 17 C 6.142130 5.139987 5.125371 4.814793 11.369267 18 C 6.390262 5.798582 5.483514 5.080212 11.231848 19 C 5.600092 5.264707 4.682387 5.041993 11.461944 20 C 4.699385 4.181914 3.470501 4.539570 11.508135 21 C 5.779414 4.328927 3.756696 2.409662 9.955122 22 C 7.087363 5.392621 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307995 7.766164 24 C 9.303933 7.563774 7.249463 1.377726 6.863549 25 C 10.631860 8.976231 8.576401 2.459623 5.388564 26 C 11.808858 10.034550 9.739293 3.741037 4.831527 27 C 13.044151 11.337003 10.975076 4.879660 3.508947 28 C 13.218376 11.684898 11.179538 5.072718 2.596034 29 C 12.188289 10.800513 10.192088 4.226243 3.509628 30 C 10.859829 9.426201 8.851232 2.840472 4.833159 31 C 14.580453 13.093826 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179652 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895697 4.210873 4.476895 4.112621 11.214888 35 H 7.432482 6.882892 6.562953 5.482143 10.940673 36 H 6.022576 4.875165 4.031634 2.566613 9.718060 37 H 10.053613 8.029473 8.069644 3.351218 7.730197 38 H 11.847457 9.944735 9.784561 4.095371 5.635197 39 H 13.955353 12.176189 11.878812 5.845190 3.487826 40 H 12.509883 11.279375 10.571319 4.860796 3.489042 41 H 10.082460 8.799898 8.125093 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126531 43 H 4.146898 2.792818 2.085987 5.114040 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643448 4.124103 2.680859 1.558252 0.000000 16 C 5.044064 5.059066 3.892164 2.586815 1.482898 17 C 5.750025 5.746702 4.983453 3.820583 2.455483 18 C 6.301512 5.866992 5.296092 4.364250 2.818222 19 C 5.736767 4.917231 4.478467 3.862046 2.419304 20 C 4.803521 3.856164 3.151696 2.664491 1.473072 21 C 5.478317 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176438 3.879822 2.616659 2.672787 23 C 8.507769 8.405660 6.081318 4.784641 4.870082 24 C 8.801033 8.378531 6.032531 4.829448 4.728083 25 C 10.201201 9.648700 7.309963 6.184378 5.971427 26 C 11.284955 10.869576 8.487009 7.328479 7.192486 27 C 12.578096 12.062118 9.691739 8.580188 8.371468 28 C 12.888235 12.166322 9.869888 8.845985 8.515239 29 C 11.961650 11.098207 8.886976 7.934161 7.522601 30 C 10.595874 9.793550 7.559026 6.563242 6.187773 31 C 14.288075 13.505550 11.231973 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877414 5.409336 33 H 3.151943 1.080351 2.873390 4.068335 4.438786 34 H 5.145188 5.494978 4.171292 2.767290 2.225221 35 H 7.367424 6.915520 6.323492 5.352824 3.797247 36 H 5.947502 4.884283 2.758835 2.182964 2.210341 37 H 9.279941 9.328794 7.024324 5.724130 5.842190 38 H 11.210743 10.982423 8.583651 7.380120 7.363774 39 H 13.430768 13.001972 10.606514 9.474503 9.311883 40 H 12.393076 11.380192 9.274815 8.418425 7.924796 41 H 9.920182 8.982581 6.848572 5.939012 5.479312 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056137 3.629444 2.650218 22 C 3.091381 4.136463 4.653192 4.583653 3.877043 23 C 4.717547 5.571828 6.311925 6.615655 6.136516 24 C 4.830133 5.572414 6.004030 6.184095 5.776658 25 C 6.089662 6.658297 6.901683 7.105776 6.845825 26 C 7.166545 7.723489 8.080923 8.394257 8.152845 27 C 8.374524 8.828549 9.053150 9.367095 9.216991 28 C 8.649913 9.005302 9.004058 9.227827 9.162661 29 C 7.792785 8.121727 7.972627 8.082317 8.030878 30 C 6.479066 6.906819 6.853430 6.937766 6.789129 31 C 10.016980 10.301045 10.216692 10.444762 10.447313 32 H 5.567978 6.196291 6.874494 6.464334 5.641579 33 H 5.546617 6.151515 6.027427 4.908705 3.894612 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373179 3.697769 2.727720 37 H 5.536921 6.333493 7.163363 7.574206 7.140089 38 H 7.219666 7.850991 8.391758 8.768874 8.464170 39 H 9.239468 9.694903 9.991721 10.363401 10.213693 40 H 8.287945 8.528801 8.198521 8.225814 8.250253 41 H 5.925467 6.327796 6.123325 6.072035 5.924721 42 H 4.312701 5.251538 5.268020 4.250257 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305180 7.330625 9.053267 9.468557 10.898854 33 H 5.003991 6.455423 8.789823 8.599760 9.773835 34 H 2.962807 3.063368 4.266271 4.680902 6.028097 35 H 4.866810 5.269604 6.682024 6.286938 6.999408 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293334 4.840446 2.722219 2.734422 2.162253 39 H 8.228326 6.868847 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471479 3.734006 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241758 13.624803 12.751708 11.375612 33 H 11.052173 12.175079 12.160365 11.019384 9.770327 34 H 6.958701 8.237760 8.685525 7.971886 6.641751 35 H 8.126931 8.983029 8.853402 7.840494 6.847875 36 H 6.263552 7.328270 7.311896 6.226949 4.936427 37 H 2.911914 4.245798 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603067 9.718236 9.743307 8.659609 7.392048 43 H 8.494862 9.710496 9.964017 9.061190 7.747564 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082516 5.538376 6.120269 0.000000 35 H 9.980196 7.909656 7.018557 4.186001 0.000000 36 H 8.631221 6.871820 4.861303 3.973705 5.112439 37 H 6.624395 9.746578 9.767511 4.957660 7.475117 38 H 4.586959 11.773168 11.262466 6.851257 8.501593 39 H 2.673584 14.054979 13.153417 9.021938 9.904676 40 H 2.673909 13.227816 11.204151 8.587548 8.001022 41 H 4.600791 10.747714 8.889143 6.239841 6.156421 42 H 11.051669 5.193964 2.567905 4.797551 6.237049 43 H 11.325500 4.806538 3.519905 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612544 2.250496 0.000000 39 H 8.327218 4.698249 2.460648 0.000000 40 H 6.549915 6.332832 4.958746 4.300927 0.000000 41 H 4.134337 4.786140 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830587 10.684810 8.928119 43 H 3.236239 6.968637 8.521805 10.577375 9.503011 41 42 43 41 H 0.000000 42 H 6.577488 0.000000 43 H 7.124367 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330493809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000014 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2934 1776. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000000175 -0.000000943 2 9 -0.000000364 0.000001104 0.000000350 3 9 -0.000000496 0.000001391 0.000000780 4 8 -0.000000022 0.000000946 -0.000000893 5 1 -0.000000074 0.000001318 -0.000001026 6 7 -0.000000413 0.000002722 -0.000000308 7 7 -0.000000153 0.000002017 -0.000000806 8 7 -0.000000203 0.000001796 -0.000000402 9 7 0.000000106 -0.000000680 0.000000027 10 7 0.000000518 -0.000003798 0.000001022 11 6 -0.000000265 0.000002608 -0.000000746 12 6 -0.000000462 0.000002225 -0.000000114 13 6 -0.000000159 0.000001204 -0.000000381 14 6 -0.000000132 0.000000834 -0.000000332 15 6 -0.000000309 0.000000989 0.000000139 16 6 -0.000000060 0.000000928 0.000000102 17 6 -0.000000089 0.000000865 0.000000540 18 6 -0.000000455 0.000001109 0.000000971 19 6 -0.000000129 0.000001203 0.000001140 20 6 -0.000000104 0.000000986 0.000000765 21 6 -0.000000004 0.000000333 -0.000000101 22 6 0.000000029 -0.000000211 -0.000000352 23 6 0.000000231 -0.000000864 -0.000000802 24 6 0.000000215 -0.000001082 -0.000000239 25 6 0.000000267 -0.000001671 -0.000000049 26 6 0.000000387 -0.000002112 -0.000000358 27 6 0.000000441 -0.000002638 -0.000000068 28 6 0.000000391 -0.000002734 0.000000548 29 6 0.000000271 -0.000002366 0.000000818 30 6 0.000000215 -0.000001815 0.000000526 31 6 0.000000449 -0.000003399 0.000000581 32 1 -0.000000309 0.000002881 -0.000000964 33 1 -0.000000397 0.000002128 0.000000254 34 1 -0.000000089 0.000000939 -0.000000401 35 1 -0.000000382 0.000000883 0.000001420 36 1 -0.000000070 0.000000161 0.000000236 37 1 0.000000345 -0.000001144 -0.000001085 38 1 0.000000426 -0.000002051 -0.000000771 39 1 0.000000531 -0.000003021 -0.000000313 40 1 0.000000253 -0.000002438 0.000001214 41 1 0.000000148 -0.000001445 0.000000751 42 1 -0.000000195 0.000001048 0.000000018 43 1 -0.000000056 0.000001025 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 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 0.000000215 RMS 0.000000056 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 102 DE= 4.00D-11 DEPred=-5.78D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00191 0.00304 0.00559 0.00761 Eigenvalues --- 0.01092 0.01499 0.01547 0.01703 0.01737 Eigenvalues --- 0.01796 0.01888 0.01926 0.01970 0.02090 Eigenvalues --- 0.02094 0.02127 0.02146 0.02154 0.02186 Eigenvalues --- 0.02199 0.02204 0.02221 0.02270 0.02368 Eigenvalues --- 0.02449 0.02513 0.02565 0.02603 0.02696 Eigenvalues --- 0.03101 0.03480 0.04618 0.05246 0.05704 Eigenvalues --- 0.05914 0.06002 0.06687 0.06725 0.07474 Eigenvalues --- 0.07846 0.08360 0.09124 0.10619 0.12204 Eigenvalues --- 0.13003 0.14123 0.15383 0.15804 0.15877 Eigenvalues --- 0.15967 0.15993 0.16004 0.16017 0.16090 Eigenvalues --- 0.16413 0.16899 0.18164 0.19391 0.21091 Eigenvalues --- 0.21932 0.22318 0.22505 0.22847 0.23746 Eigenvalues --- 0.23957 0.24306 0.24398 0.24671 0.24985 Eigenvalues --- 0.25276 0.25749 0.26295 0.27632 0.28450 Eigenvalues --- 0.28637 0.29690 0.31098 0.31814 0.32294 Eigenvalues --- 0.32591 0.33318 0.34339 0.34637 0.34819 Eigenvalues --- 0.34949 0.35118 0.35272 0.35295 0.35387 Eigenvalues --- 0.35418 0.35449 0.35564 0.35752 0.35955 Eigenvalues --- 0.36109 0.36152 0.37984 0.40005 0.41920 Eigenvalues --- 0.42517 0.43500 0.45573 0.45774 0.46325 Eigenvalues --- 0.46439 0.47749 0.48059 0.48977 0.49449 Eigenvalues --- 0.49832 0.51038 0.51846 0.51984 0.52950 Eigenvalues --- 0.54904 0.55348 0.56898 0.58892 0.60176 Eigenvalues --- 0.64380 0.67076 1.29569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.29054017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.33519121D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79464 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99910 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14191 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18266 0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16057 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 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0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12688 0.00000 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0.00000 0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06661 0.00000 0.00000 0.00001 0.00001 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00001 -0.00001 2.66664 D45 -2.39358 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 -0.00001 -0.00001 0.19908 D47 -2.87810 0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 0.00000 0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00001 -0.00001 2.86698 D51 2.28819 0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 0.00000 0.00000 0.00001 0.00001 0.07752 D54 3.07447 -0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46938 D56 0.52757 -0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 0.00001 0.00001 1.24708 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02113 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91859 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 -0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 -0.00002 -0.00002 -0.12657 D76 3.00203 -0.00000 0.00000 -0.00002 -0.00002 3.00201 D77 1.19189 -0.00000 0.00000 -0.00002 -0.00002 1.19187 D78 -1.96272 -0.00000 0.00000 -0.00002 -0.00002 -1.96274 D79 -2.74184 -0.00000 0.00000 -0.00001 -0.00001 -2.74185 D80 0.38673 -0.00000 0.00000 -0.00001 -0.00001 0.38672 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00001 0.00001 -3.13930 D83 -3.12682 -0.00000 0.00000 -0.00001 -0.00001 -3.12684 D84 0.00699 0.00000 0.00000 -0.00001 -0.00001 0.00698 D85 -3.01772 -0.00000 0.00000 -0.00010 -0.00010 -3.01782 D86 0.12477 -0.00000 0.00000 -0.00010 -0.00010 0.12467 D87 0.13198 -0.00000 0.00000 -0.00011 -0.00011 0.13187 D88 -3.00871 -0.00000 0.00000 -0.00011 -0.00011 -3.00882 D89 -3.13357 -0.00000 0.00000 -0.00001 -0.00001 -3.13358 D90 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01694 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 0.00000 0.00000 -0.00001 -0.00001 -3.12555 D93 3.13508 0.00000 0.00000 0.00001 0.00001 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.983011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612484 5.315375 7.281421 2 9 0 -1.115686 7.945735 3.831340 3 9 0 3.888812 9.618398 3.864451 4 8 0 3.105113 5.629136 4.901147 5 1 0 3.257186 5.388171 3.965649 6 7 0 5.277073 7.434514 0.956569 7 7 0 4.369567 6.034423 2.467833 8 7 0 4.958089 7.079245 3.088893 9 7 0 2.047196 7.544779 8.477735 10 7 0 -0.367689 9.397620 15.460591 11 6 0 4.583901 6.293963 1.190493 12 6 0 5.490511 7.902998 2.173893 13 6 0 4.934242 7.174510 4.540282 14 6 0 3.530657 6.931681 5.060430 15 6 0 2.415881 8.011407 4.920362 16 6 0 1.057788 7.521362 4.582089 17 6 0 0.114213 8.377738 4.147360 18 6 0 0.348357 9.808744 4.259067 19 6 0 1.637446 10.186819 4.202976 20 6 0 2.661735 9.350703 4.358416 21 6 0 3.062534 7.583994 6.292780 22 6 0 2.279386 6.924860 7.358512 23 6 0 0.980508 5.534073 8.859931 24 6 0 1.311172 6.769207 9.346576 25 6 0 0.950136 7.317852 10.667417 26 6 0 0.332340 6.522248 11.641450 27 6 0 -0.010236 7.052508 12.874980 28 6 0 0.268371 8.396460 13.151372 29 6 0 0.890200 9.200375 12.190073 30 6 0 1.227092 8.659658 10.958203 31 6 0 -0.083962 8.951142 14.430580 32 1 0 4.227390 5.638129 0.409568 33 1 0 6.007506 8.813917 2.438660 34 1 0 0.825971 6.470157 4.700492 35 1 0 -0.477098 10.446059 4.570739 36 1 0 3.689857 8.376104 6.689428 37 1 0 0.405204 4.750904 9.331424 38 1 0 0.122325 5.476925 11.442698 39 1 0 -0.487530 6.433572 13.626201 40 1 0 1.104215 10.239971 12.411435 41 1 0 1.708414 9.272510 10.205489 42 1 0 5.317353 8.152173 4.821917 43 1 0 5.576976 6.395881 4.960078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124916 0.000000 3 F 5.947551 5.276731 0.000000 4 O 2.827029 4.932165 4.195609 0.000000 5 H 3.701985 5.067660 4.278319 0.977930 0.000000 6 N 7.610763 7.028016 3.892607 4.851442 4.161973 7 N 5.593673 5.966596 3.876409 2.772024 1.974458 8 N 5.646380 6.180030 2.862192 2.969949 2.553723 9 N 2.567174 5.635031 5.382734 4.192953 5.145284 10 N 9.353322 11.743379 12.354635 11.737278 12.702327 11 C 6.847362 6.495207 4.322623 4.049415 3.206575 12 C 6.915326 6.811079 2.892408 4.277673 3.810838 13 C 4.690875 6.139952 2.742674 2.421594 2.516690 14 C 3.350319 4.911972 2.962615 1.379523 1.912004 15 C 3.672688 3.696248 2.422167 2.480045 2.915585 16 C 3.529938 2.338313 3.595449 2.806039 3.125356 17 C 4.630899 1.341323 3.983323 4.131402 4.341521 18 C 5.560846 2.407732 3.567460 5.047880 5.299891 19 C 5.762674 3.569357 2.346561 4.838797 5.070198 20 C 5.092030 4.064561 1.349584 3.786978 4.026225 21 C 2.868221 4.862824 3.273884 2.399984 3.205474 22 C 1.743887 5.000964 4.696154 2.898166 3.850847 23 C 1.714326 5.957925 7.077766 4.493880 5.399866 24 C 2.543478 6.139356 6.694461 4.927456 5.886307 25 C 3.989183 7.168947 7.759425 6.383224 7.345736 26 C 4.701612 8.069753 9.094853 7.342861 8.292091 27 C 6.077725 9.154632 10.147709 8.678329 9.634430 28 C 6.764321 9.433014 10.042291 9.152671 10.117328 29 C 6.301570 8.687123 8.859029 8.413562 9.368921 30 C 4.985125 7.535945 7.637097 7.028438 7.982463 31 C 8.197999 10.696690 11.308017 10.583762 11.548715 32 H 7.359638 6.751446 5.281419 4.629673 3.694521 33 H 7.416762 7.309799 2.677487 4.962918 4.650988 34 H 2.934847 2.588973 4.471172 2.437636 2.760706 35 H 6.167501 2.684423 4.499448 6.012000 6.316109 36 H 3.746198 5.607774 3.092470 3.329520 4.066192 37 H 2.445130 6.539952 8.106529 5.261954 6.109947 38 H 4.422996 8.096941 9.421679 7.191111 8.108113 39 H 6.776182 9.930786 11.161865 9.469993 10.413550 40 H 7.129307 9.154753 9.010620 9.037025 9.975297 41 H 4.921209 7.096876 6.714353 6.584906 7.511484 42 H 5.274717 6.512131 2.259931 3.356486 3.552069 43 H 4.719463 6.961883 3.799331 2.588721 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186097 6.617666 6.142445 0.000000 10 N 15.687058 14.232514 13.667395 7.617413 0.000000 11 C 1.355014 1.320946 2.088207 7.816860 15.420332 12 C 1.321707 2.198747 1.341367 7.191881 14.597560 13 C 3.609451 2.431811 1.454707 4.896495 12.341225 14 C 4.488261 2.868868 2.438503 3.775515 11.377228 15 C 4.922486 3.706784 3.268948 3.606740 10.989372 16 C 5.563658 4.201065 4.199696 4.019394 11.130775 17 C 6.142143 5.140036 5.125384 4.814809 11.369327 18 C 6.390281 5.798633 5.483530 5.080231 11.231914 19 C 5.600109 5.264751 4.682399 5.042006 11.461994 20 C 4.699397 4.181950 3.470511 4.539582 11.508167 21 C 5.779417 4.328940 3.756699 2.409663 9.955122 22 C 7.087364 5.392631 5.042710 1.300335 8.874979 23 C 9.194307 7.252241 7.177297 2.307994 7.766167 24 C 9.303936 7.563782 7.249463 1.377726 6.863550 25 C 10.631865 8.976239 8.576400 2.459623 5.388564 26 C 11.808865 10.034562 9.739303 3.741042 4.831527 27 C 13.044158 11.337014 10.975083 4.879664 3.508947 28 C 13.218382 11.684906 11.179534 5.072718 2.596034 29 C 12.188294 10.800518 10.192074 4.226239 3.509627 30 C 10.859834 9.426207 8.851218 2.840466 4.833159 31 C 14.580460 13.093834 12.552296 6.477350 1.157915 32 H 2.151289 2.100885 3.128821 8.572273 16.179673 33 H 2.152412 3.226342 2.129123 7.332475 14.510497 34 H 5.895697 4.210903 4.476901 4.112635 11.214928 35 H 7.432503 6.882943 6.562969 5.482162 10.940753 36 H 6.022583 4.875176 4.031637 2.566608 9.718050 37 H 10.053609 8.029476 8.069642 3.351218 7.730202 38 H 11.847466 9.944750 9.784584 4.095382 5.635196 39 H 13.955360 12.176201 11.878826 5.845196 3.487826 40 H 12.509887 11.279378 10.571296 4.860789 3.489042 41 H 10.082463 8.799902 8.125068 2.466772 5.651722 42 H 3.931612 3.305280 2.069690 4.942454 12.126509 43 H 4.146900 2.792807 2.085986 5.114022 12.434238 11 12 13 14 15 11 C 0.000000 12 C 2.092369 0.000000 13 C 3.481263 2.537701 0.000000 14 C 4.061086 3.621682 1.516434 0.000000 15 C 4.643473 4.124099 2.680857 1.558252 0.000000 16 C 5.044096 5.059059 3.892165 2.586815 1.482899 17 C 5.750068 5.746697 4.983455 3.820584 2.455485 18 C 6.301560 5.866990 5.296094 4.364253 2.818225 19 C 5.736809 4.917228 4.478464 3.862046 2.419302 20 C 4.803552 3.856159 3.151695 2.664492 1.473072 21 C 5.478327 4.791875 2.596578 1.470828 1.576189 22 C 6.614626 6.176435 3.879820 2.616659 2.672787 23 C 8.507771 8.405655 6.081317 4.784640 4.870081 24 C 8.801040 8.378528 6.032526 4.829447 4.728088 25 C 10.201210 9.648696 7.309954 6.184377 5.971438 26 C 11.284963 10.869583 8.487021 7.328485 7.192480 27 C 12.578105 12.062123 9.691745 8.580193 8.371468 28 C 12.888247 12.166318 9.869872 8.845983 8.515256 29 C 11.961664 11.098193 8.886940 7.934153 7.522635 30 C 10.595887 9.793537 7.558990 6.563233 6.187808 31 C 14.288087 13.505544 11.231953 10.244188 9.878085 32 H 1.080307 3.136550 4.463509 4.877421 5.409369 33 H 3.151942 1.080351 2.873389 4.068326 4.438765 34 H 5.145209 5.494968 4.171292 2.767289 2.225221 35 H 7.367474 6.915518 6.323493 5.352826 3.797248 36 H 5.947513 4.884285 2.758831 2.182965 2.210342 37 H 9.279941 9.328788 7.024322 5.724127 5.842189 38 H 11.210750 10.982440 8.583686 7.380134 7.363753 39 H 13.430775 13.001982 10.606532 9.474511 9.311874 40 H 12.393092 11.380171 9.274761 8.418412 7.924843 41 H 9.920198 8.982558 6.848514 5.938997 5.479367 42 H 4.144652 2.665353 1.087160 2.176872 2.906551 43 H 3.899533 3.168864 1.093435 2.117682 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346366 0.000000 18 C 2.416558 1.454331 0.000000 19 C 2.753977 2.365609 1.344559 0.000000 20 C 2.443187 2.735155 2.360379 1.331322 0.000000 21 C 2.636169 3.731682 4.056138 3.629442 2.650219 22 C 3.091381 4.136463 4.653195 4.583652 3.877046 23 C 4.717545 5.571825 6.311924 6.615652 6.136516 24 C 4.830143 5.572427 6.004045 6.184104 5.776668 25 C 6.089682 6.658324 6.901712 7.105798 6.845842 26 C 7.166525 7.723459 8.080897 8.394241 8.152842 27 C 8.374517 8.828537 9.053142 9.367091 9.216994 28 C 8.649947 9.005351 9.004112 9.227867 9.162688 29 C 7.792855 8.121830 7.972738 8.082398 8.030926 30 C 6.479136 6.906921 6.853539 6.937845 6.789177 31 C 10.017017 10.301101 10.216754 10.444808 10.447344 32 H 5.568022 6.196351 6.874559 6.464390 5.641620 33 H 5.546593 6.151488 6.027398 4.908675 3.894584 34 H 1.082954 2.109838 3.401342 3.836611 3.432869 35 H 3.303007 2.192453 1.088433 2.161886 3.331240 36 H 3.478397 4.387179 4.373184 3.697772 2.727727 37 H 5.536920 6.333492 7.163364 7.574204 7.140091 38 H 7.219610 7.850907 8.391680 8.768823 8.464148 39 H 9.239440 9.694860 9.991681 10.363375 10.213685 40 H 8.288042 8.528948 8.198682 8.225932 8.250320 41 H 5.925577 6.327956 6.123499 6.072162 5.924795 42 H 4.312694 5.251530 5.268011 4.250245 2.950188 43 H 4.672541 5.867712 6.283113 5.519449 4.194234 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098323 4.721932 3.022161 2.507099 1.401213 27 C 7.283526 5.974118 4.405432 3.778361 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953763 3.764740 2.421976 30 C 5.127579 4.132145 3.772642 2.485601 1.400608 31 C 8.831383 7.726926 6.621298 5.705640 4.230649 32 H 6.305193 7.330635 9.053271 9.468568 10.898868 33 H 5.003979 6.455413 8.789813 8.599750 9.773824 34 H 2.962807 3.063371 4.266272 4.680914 6.028118 35 H 4.866809 5.269604 6.682020 6.286952 6.999440 36 H 1.085497 2.131481 4.486513 3.911611 4.944731 37 H 4.931649 3.482962 1.080108 2.212364 2.944665 38 H 6.293347 4.840455 2.722210 2.734424 2.162254 39 H 8.228334 6.868851 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896945 4.634910 3.406482 41 H 4.471468 3.734000 4.039343 2.676202 2.146870 42 H 2.751449 4.143652 6.478289 6.199566 7.344286 43 H 3.083850 4.111740 6.089260 6.130076 7.404823 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455806 3.723067 32 H 11.920917 13.241768 13.624822 12.751734 11.375637 33 H 11.052176 12.175079 12.160351 11.019357 9.770300 34 H 6.958685 8.237756 8.685559 7.971953 6.641819 35 H 8.126896 8.983014 8.853464 7.840629 6.848006 36 H 6.263564 7.328277 7.311888 6.226925 4.936401 37 H 2.911905 4.245793 5.282121 5.310828 4.312802 38 H 1.084577 2.133417 3.385938 3.874569 3.403679 39 H 2.149252 1.084077 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147847 1.083437 42 H 8.603083 9.718245 9.743290 8.659568 7.392007 43 H 8.494876 9.710498 9.963980 9.061119 7.747495 31 32 33 34 35 31 C 0.000000 32 H 15.038370 0.000000 33 H 13.451058 4.167932 0.000000 34 H 10.082553 5.538407 6.120245 0.000000 35 H 9.980270 7.909724 7.018528 4.186002 0.000000 36 H 8.631212 6.871833 4.861296 3.973707 5.112443 37 H 6.624400 9.746578 9.767500 4.957662 7.475116 38 H 4.586957 11.773168 11.262485 6.851202 8.501494 39 H 2.673584 14.054984 13.153425 9.021913 9.904622 40 H 2.673909 13.227848 11.204112 8.587640 8.001221 41 H 4.600791 10.747746 8.889102 6.239943 6.156629 42 H 11.051649 5.193964 2.567904 4.797545 6.237039 43 H 11.325458 4.806528 3.519915 4.758672 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559781 0.000000 38 H 6.612571 2.250467 0.000000 39 H 8.327233 4.698239 2.460647 0.000000 40 H 6.549879 6.332846 4.958746 4.300927 0.000000 41 H 4.134290 4.786154 4.295675 4.958125 2.483391 42 H 2.487264 7.485552 8.830628 10.684833 8.928057 43 H 3.236225 6.968633 8.521857 10.577398 9.502912 41 42 43 41 H 0.000000 42 H 6.577419 0.000000 43 H 7.124262 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270190 0.0637331 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7314399571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000037 -0.000038 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3335 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3297 2696. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000291 0.000000094 -0.000000865 2 9 -0.000000370 0.000001016 0.000000347 3 9 -0.000000285 0.000001473 0.000000769 4 8 -0.000000195 0.000001116 -0.000000609 5 1 -0.000000027 0.000001118 -0.000001604 6 7 -0.000000788 0.000002151 0.000000222 7 7 -0.000000244 0.000002287 -0.000000940 8 7 -0.000000313 0.000001842 -0.000000118 9 7 0.000000116 -0.000000932 -0.000000094 10 7 0.000000578 -0.000004023 0.000000594 11 6 -0.000000458 0.000002282 -0.000001411 12 6 0.000000058 0.000002495 0.000000427 13 6 -0.000000235 0.000001099 -0.000000224 14 6 0.000000385 0.000001508 -0.000000591 15 6 -0.000000756 0.000000290 -0.000000142 16 6 -0.000000003 0.000000757 0.000000062 17 6 -0.000000034 0.000001896 0.000000480 18 6 -0.000000309 0.000000044 0.000001202 19 6 -0.000000529 0.000001413 0.000001130 20 6 -0.000000013 0.000001279 0.000000600 21 6 -0.000000203 0.000000205 0.000000550 22 6 0.000000248 -0.000000216 -0.000000444 23 6 0.000000268 -0.000000815 -0.000000565 24 6 0.000000150 -0.000001101 -0.000000414 25 6 0.000000314 -0.000001678 0.000000102 26 6 0.000000411 -0.000001889 -0.000000245 27 6 0.000000640 -0.000002591 -0.000000377 28 6 0.000000407 -0.000002910 0.000000386 29 6 0.000000175 -0.000002598 0.000000839 30 6 0.000000221 -0.000001889 0.000000478 31 6 0.000000291 -0.000002895 0.000001274 32 1 -0.000000351 0.000002919 -0.000001148 33 1 -0.000000414 0.000002296 0.000000150 34 1 -0.000000131 0.000000775 -0.000000321 35 1 -0.000000255 0.000001041 0.000001397 36 1 -0.000000039 0.000000348 0.000000116 37 1 0.000000243 -0.000001249 -0.000001100 38 1 0.000000385 -0.000002201 -0.000000815 39 1 0.000000512 -0.000003079 -0.000000246 40 1 0.000000204 -0.000002314 0.000001204 41 1 0.000000119 -0.000001377 0.000000694 42 1 -0.000000085 0.000001095 -0.000000004 43 1 0.000000022 0.000000917 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004023 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000151 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 26 27 28 29 51 53 103 DE= 3.09D-11 DEPred=-3.98D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00059 0.00207 0.00231 0.00578 0.00799 Eigenvalues --- 0.01142 0.01489 0.01543 0.01700 0.01751 Eigenvalues --- 0.01809 0.01918 0.01924 0.02011 0.02087 Eigenvalues --- 0.02102 0.02141 0.02153 0.02159 0.02185 Eigenvalues --- 0.02198 0.02204 0.02224 0.02272 0.02370 Eigenvalues --- 0.02445 0.02514 0.02571 0.02608 0.02667 Eigenvalues --- 0.03107 0.03520 0.04770 0.05315 0.05717 Eigenvalues --- 0.05890 0.06014 0.06692 0.07005 0.07437 Eigenvalues --- 0.07880 0.08388 0.09130 0.10314 0.12081 Eigenvalues --- 0.12996 0.14213 0.15488 0.15825 0.15902 Eigenvalues --- 0.15971 0.15994 0.16004 0.16022 0.16090 Eigenvalues --- 0.16412 0.16894 0.18194 0.19432 0.21103 Eigenvalues --- 0.21967 0.22308 0.22800 0.22942 0.23765 Eigenvalues --- 0.23998 0.24338 0.24471 0.24672 0.24982 Eigenvalues --- 0.25301 0.25733 0.26227 0.27638 0.28668 Eigenvalues --- 0.29618 0.30223 0.31104 0.31892 0.32542 Eigenvalues --- 0.33288 0.33595 0.34348 0.34638 0.34852 Eigenvalues --- 0.35052 0.35141 0.35289 0.35291 0.35394 Eigenvalues --- 0.35423 0.35454 0.35563 0.35764 0.35963 Eigenvalues --- 0.36151 0.36362 0.38243 0.40053 0.41955 Eigenvalues --- 0.42520 0.43844 0.45765 0.45800 0.46352 Eigenvalues --- 0.46464 0.47734 0.48174 0.48713 0.49741 Eigenvalues --- 0.49891 0.50958 0.51768 0.52047 0.52910 Eigenvalues --- 0.54820 0.55458 0.56964 0.58931 0.60449 Eigenvalues --- 0.64371 0.67635 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.07791449D-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: 0.54365 0.45635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.498974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315367 7.281426 2 9 0 -1.115675 7.945761 3.831350 3 9 0 3.888838 9.618394 3.864478 4 8 0 3.105105 5.629132 4.901142 5 1 0 3.257168 5.388172 3.965640 6 7 0 5.277056 7.434522 0.956566 7 7 0 4.369537 6.034432 2.467821 8 7 0 4.958082 7.079237 3.088889 9 7 0 2.047205 7.544771 8.477737 10 7 0 -0.367722 9.397633 15.460574 11 6 0 4.583866 6.293980 1.190482 12 6 0 5.490512 7.902989 2.173893 13 6 0 4.934247 7.174489 4.540278 14 6 0 3.530662 6.931672 5.060431 15 6 0 2.415893 8.011405 4.920369 16 6 0 1.057797 7.521371 4.582097 17 6 0 0.114228 8.377755 4.147370 18 6 0 0.348382 9.808758 4.259081 19 6 0 1.637474 10.186828 4.202992 20 6 0 2.661756 9.350703 4.358431 21 6 0 3.062546 7.583982 6.292784 22 6 0 2.279397 6.924850 7.358516 23 6 0 0.980513 5.534066 8.859934 24 6 0 1.311178 6.769201 9.346578 25 6 0 0.950138 7.317849 10.667416 26 6 0 0.332389 6.522233 11.641469 27 6 0 -0.010196 7.052497 12.874994 28 6 0 0.268355 8.396465 13.151362 29 6 0 0.890138 9.200393 12.190044 30 6 0 1.227040 8.659671 10.958178 31 6 0 -0.083987 8.951152 14.430566 32 1 0 4.227337 5.638162 0.409552 33 1 0 6.007523 8.813899 2.438663 34 1 0 0.825970 6.470168 4.700499 35 1 0 -0.477068 10.446079 4.570753 36 1 0 3.689875 8.376089 6.689432 37 1 0 0.405202 4.750901 9.331425 38 1 0 0.122420 5.476897 11.442735 39 1 0 -0.487452 6.433551 13.626231 40 1 0 1.104110 10.240001 12.411387 41 1 0 1.708326 9.272533 10.205449 42 1 0 5.317373 8.152144 4.821920 43 1 0 5.576973 6.395846 4.960062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947548 5.276736 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701986 5.067648 4.278320 0.977931 0.000000 6 N 7.610762 7.027998 3.892608 4.851441 4.161972 7 N 5.593669 5.966569 3.876404 2.772022 1.974456 8 N 5.646378 6.180019 2.862191 2.969948 2.553723 9 N 2.567173 5.635026 5.382721 4.192954 5.145284 10 N 9.353321 11.743348 12.354614 11.737280 12.702328 11 C 6.847360 6.495177 4.322620 4.049414 3.206574 12 C 6.915325 6.811072 2.892412 4.277672 3.810838 13 C 4.690872 6.139950 2.742674 2.421592 2.516690 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672692 3.696247 2.422166 2.480042 2.915579 16 C 3.529946 2.338313 3.595452 2.806035 3.125347 17 C 4.630910 1.341323 3.983327 4.131398 4.341510 18 C 5.560854 2.407732 3.567461 5.047875 5.299879 19 C 5.762683 3.569359 2.346561 4.838797 5.070192 20 C 5.092032 4.064561 1.349584 3.786976 4.026221 21 C 2.868220 4.862826 3.273876 2.399984 3.205474 22 C 1.743887 5.000967 4.696145 2.898166 3.850847 23 C 1.714327 5.957930 7.077759 4.493881 5.399867 24 C 2.543478 6.139353 6.694450 4.927457 5.886308 25 C 3.989183 7.168936 7.759409 6.383226 7.345737 26 C 4.701613 8.069775 9.094841 7.342860 8.292091 27 C 6.077725 9.154643 10.147694 8.678329 9.634430 28 C 6.764320 9.432990 10.042272 9.152673 10.117328 29 C 6.301567 8.687067 8.859005 8.413565 9.368921 30 C 4.985123 7.535891 7.637074 7.028441 7.982463 31 C 8.197999 10.696661 11.307996 10.583764 11.548716 32 H 7.359637 6.751407 5.281415 4.629672 3.694520 33 H 7.416763 7.309801 2.677496 4.962919 4.650990 34 H 2.934853 2.588973 4.471176 2.437633 2.760699 35 H 6.167513 2.684422 4.499447 6.011997 6.316099 36 H 3.746198 5.607773 3.092454 3.329521 4.066193 37 H 2.445131 6.539955 8.106523 5.261955 6.109949 38 H 4.422997 8.096996 9.421671 7.191107 8.108111 39 H 6.776183 9.930817 11.161853 9.469992 10.413550 40 H 7.129304 9.154672 9.010592 9.037029 9.975297 41 H 4.921206 7.096791 6.714326 6.584911 7.511485 42 H 5.274715 6.512137 2.259932 3.356486 3.552070 43 H 4.719457 6.961879 3.799331 2.588716 2.717678 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617661 6.142444 0.000000 10 N 15.687051 14.232511 13.667398 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191880 14.597560 13 C 3.609450 2.431811 1.454707 4.896499 12.341236 14 C 4.488257 2.868863 2.438500 3.775515 11.377229 15 C 4.922477 3.706769 3.268942 3.606737 10.989362 16 C 5.563646 4.201044 4.199688 4.019390 11.130757 17 C 6.142125 5.140010 5.125373 4.814805 11.369302 18 C 6.390260 5.798606 5.483518 5.080226 11.231887 19 C 5.600092 5.264730 4.682391 5.042003 11.461972 20 C 4.699386 4.181934 3.470505 4.539576 11.508150 21 C 5.779413 4.328935 3.756697 2.409663 9.955121 22 C 7.087360 5.392626 5.042708 1.300335 8.874979 23 C 9.194304 7.252238 7.177296 2.307994 7.766166 24 C 9.303931 7.563778 7.249463 1.377726 6.863549 25 C 10.631859 8.976235 8.576400 2.459623 5.388564 26 C 11.808858 10.034556 9.739298 3.741039 4.831527 27 C 13.044152 11.337009 10.975079 4.879662 3.508947 28 C 13.218376 11.684902 11.179535 5.072717 2.596034 29 C 12.188288 10.800515 10.192080 4.226240 3.509628 30 C 10.859828 9.426204 8.851224 2.840468 4.833159 31 C 14.580453 13.093830 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572266 16.179662 33 H 2.152411 3.226342 2.129124 7.332477 14.510502 34 H 5.895691 4.210888 4.476896 4.112628 11.214908 35 H 7.432480 6.882916 6.562957 5.482159 10.940722 36 H 6.022577 4.875171 4.031636 2.566611 9.718055 37 H 10.053608 8.029474 8.069642 3.351218 7.730201 38 H 11.847459 9.944743 9.784573 4.095377 5.635197 39 H 13.955353 12.176196 11.878819 5.845193 3.487826 40 H 12.509881 11.279376 10.571306 4.860792 3.489042 41 H 10.082458 8.799900 8.125079 2.466778 5.651722 42 H 3.931611 3.305280 2.069690 4.942459 12.126521 43 H 4.146900 2.792810 2.085987 5.114032 12.434262 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621681 1.516433 0.000000 15 C 4.643459 4.124096 2.680859 1.558252 0.000000 16 C 5.044076 5.059055 3.892164 2.586815 1.482898 17 C 5.750040 5.746689 4.983453 3.820583 2.455484 18 C 6.301530 5.866981 5.296093 4.364251 2.818222 19 C 5.736785 4.917221 4.478466 3.862046 2.419304 20 C 4.803536 3.856156 3.151696 2.664491 1.473072 21 C 5.478322 4.791873 2.596580 1.470828 1.576190 22 C 6.614621 6.176433 3.879821 2.616659 2.672788 23 C 8.507768 8.405655 6.081318 4.784641 4.870082 24 C 8.801035 8.378527 6.032529 4.829447 4.728086 25 C 10.201204 9.648695 7.309958 6.184377 5.971433 26 C 11.284958 10.869577 8.487016 7.328482 7.192483 27 C 12.578099 12.062118 9.691743 8.580190 8.371468 28 C 12.888240 12.166317 9.869880 8.845984 8.515248 29 C 11.961656 11.098197 8.886957 7.934156 7.522619 30 C 10.595879 9.793540 7.559007 6.563237 6.187791 31 C 14.288080 13.505544 11.231963 10.244189 9.878076 32 H 1.080307 3.136552 4.463510 4.877418 5.409351 33 H 3.151943 1.080351 2.873390 4.068327 4.438769 34 H 5.145196 5.494967 4.171292 2.767290 2.225221 35 H 7.367442 6.915508 6.323493 5.352825 3.797248 36 H 5.947507 4.884281 2.758834 2.182964 2.210341 37 H 9.279939 9.328789 7.024323 5.724129 5.842189 38 H 11.210745 10.982430 8.583671 7.380128 7.363763 39 H 13.430770 13.001975 10.606524 9.474507 9.311878 40 H 12.393083 11.380177 9.274787 8.418417 7.924820 41 H 9.920189 8.982565 6.848542 5.939003 5.479341 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899535 3.168863 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877044 23 C 4.717547 5.571829 6.311927 6.615656 6.136516 24 C 4.830140 5.572424 6.004041 6.184102 5.776662 25 C 6.089674 6.658314 6.901702 7.105790 6.845833 26 C 7.166535 7.723476 8.080913 8.394250 8.152842 27 C 8.374521 8.828546 9.053149 9.367095 9.216991 28 C 8.649932 9.005331 9.004090 9.227850 9.162673 29 C 7.792823 8.121784 7.972689 8.082361 8.030902 30 C 6.479104 6.906876 6.853491 6.937810 6.789153 31 C 10.017000 10.301078 10.216728 10.444788 10.447327 32 H 5.567997 6.196315 6.874521 6.464360 5.641600 33 H 5.546596 6.151489 6.027399 4.908678 3.894589 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697771 2.727721 37 H 5.536922 6.333495 7.163366 7.574207 7.140090 38 H 7.219637 7.850949 8.391719 8.768849 8.464157 39 H 9.239454 9.694883 9.991703 10.363389 10.213687 40 H 8.287997 8.528881 8.198609 8.225877 8.250286 41 H 5.925526 6.327883 6.123420 6.072104 5.924759 42 H 4.312700 5.251536 5.268019 4.250255 2.950197 43 H 4.672539 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305187 7.330630 9.053268 9.468562 10.898860 33 H 5.003982 6.455414 8.789815 8.599752 9.773826 34 H 2.962807 3.063370 4.266271 4.680908 6.028107 35 H 4.866812 5.269608 6.682027 6.286952 6.999431 36 H 1.085497 2.131482 4.486515 3.911613 4.944734 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228330 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156545 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199569 7.344292 43 H 3.083854 4.111743 6.089262 6.130083 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241763 13.624812 12.751720 11.375624 33 H 11.052172 12.175076 12.160354 11.019366 9.770309 34 H 6.958692 8.237757 8.685542 7.971921 6.641786 35 H 8.126919 8.983027 8.853441 7.840572 6.847951 36 H 6.263559 7.328274 7.311892 6.226936 4.936413 37 H 2.911910 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603077 9.718242 9.743300 8.659589 7.392028 43 H 8.494871 9.710499 9.964000 9.061155 7.747530 31 32 33 34 35 31 C 0.000000 32 H 15.038360 0.000000 33 H 13.451062 4.167932 0.000000 34 H 10.082535 5.538389 6.120250 0.000000 35 H 9.980242 7.909683 7.018529 4.186002 0.000000 36 H 8.631216 6.871827 4.861296 3.973706 5.112443 37 H 6.624399 9.746577 9.767503 4.957660 7.475121 38 H 4.586958 11.773168 11.262474 6.851227 8.501546 39 H 2.673584 14.054981 13.153419 9.021924 9.904653 40 H 2.673909 13.227831 11.204127 8.587596 8.001133 41 H 4.600791 10.747729 8.889118 6.239894 6.156538 42 H 11.051660 5.193965 2.567905 4.797550 6.237048 43 H 11.325480 4.806532 3.519915 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250481 0.000000 39 H 8.327226 4.698245 2.460648 0.000000 40 H 6.549895 6.332840 4.958746 4.300927 0.000000 41 H 4.134311 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830610 10.684823 8.928088 43 H 3.236235 6.968635 8.521834 10.577389 9.502961 41 42 43 41 H 0.000000 42 H 6.577453 0.000000 43 H 7.124314 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270199 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323827689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000016 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2081 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2740 1274. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000000161 -0.000000888 2 9 -0.000000217 0.000001124 0.000000393 3 9 -0.000000320 0.000001407 0.000000723 4 8 -0.000000009 0.000000885 -0.000000910 5 1 -0.000000096 0.000001346 -0.000001002 6 7 -0.000000431 0.000002669 -0.000000233 7 7 -0.000000278 0.000001976 -0.000000874 8 7 -0.000000232 0.000001823 -0.000000363 9 7 0.000000153 -0.000000595 -0.000000076 10 7 0.000000485 -0.000003790 0.000000984 11 6 -0.000000278 0.000002644 -0.000000785 12 6 -0.000000307 0.000002239 -0.000000178 13 6 -0.000000141 0.000001180 -0.000000300 14 6 -0.000000099 0.000000853 -0.000000349 15 6 -0.000000182 0.000000831 0.000000222 16 6 -0.000000150 0.000000900 0.000000026 17 6 -0.000000263 0.000001142 0.000000458 18 6 -0.000000316 0.000001014 0.000001078 19 6 -0.000000468 0.000001152 0.000001135 20 6 -0.000000189 0.000001104 0.000000749 21 6 -0.000000041 0.000000331 -0.000000029 22 6 0.000000079 -0.000000194 -0.000000367 23 6 0.000000233 -0.000000989 -0.000000838 24 6 0.000000215 -0.000001147 -0.000000310 25 6 0.000000283 -0.000001668 -0.000000024 26 6 0.000000293 -0.000002188 -0.000000195 27 6 0.000000470 -0.000002447 -0.000000051 28 6 0.000000354 -0.000002696 0.000000608 29 6 0.000000184 -0.000002482 0.000000978 30 6 0.000000270 -0.000001640 0.000000589 31 6 0.000000539 -0.000003499 0.000000390 32 1 -0.000000328 0.000002898 -0.000000962 33 1 -0.000000392 0.000002141 0.000000262 34 1 -0.000000093 0.000000868 -0.000000390 35 1 -0.000000291 0.000000831 0.000001400 36 1 -0.000000082 0.000000171 0.000000208 37 1 0.000000335 -0.000001138 -0.000001083 38 1 0.000000405 -0.000002060 -0.000000802 39 1 0.000000514 -0.000003019 -0.000000367 40 1 0.000000268 -0.000002461 0.000001181 41 1 0.000000177 -0.000001452 0.000000728 42 1 -0.000000183 0.000001081 0.000000010 43 1 -0.000000045 0.000001015 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 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 0.000000356 RMS 0.000000056 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 104 DE= -6.23D-11 DEPred=-3.50D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00064 0.00180 0.00274 0.00482 0.00625 Eigenvalues --- 0.01132 0.01525 0.01574 0.01675 0.01736 Eigenvalues --- 0.01780 0.01872 0.01925 0.01993 0.02079 Eigenvalues --- 0.02099 0.02143 0.02147 0.02162 0.02183 Eigenvalues --- 0.02193 0.02206 0.02263 0.02264 0.02384 Eigenvalues --- 0.02439 0.02490 0.02521 0.02619 0.02657 Eigenvalues --- 0.02762 0.03465 0.04496 0.05295 0.05711 Eigenvalues --- 0.05930 0.06048 0.06669 0.06805 0.07533 Eigenvalues --- 0.07895 0.08345 0.09100 0.10771 0.12210 Eigenvalues --- 0.13056 0.14037 0.15371 0.15823 0.15877 Eigenvalues --- 0.15953 0.15992 0.16005 0.16022 0.16097 Eigenvalues --- 0.16410 0.17129 0.18198 0.19592 0.21173 Eigenvalues --- 0.21927 0.22346 0.22474 0.22859 0.23763 Eigenvalues --- 0.23958 0.24236 0.24366 0.24667 0.24986 Eigenvalues --- 0.25260 0.25655 0.25784 0.26483 0.27707 Eigenvalues --- 0.28575 0.29568 0.30794 0.31474 0.31967 Eigenvalues --- 0.32699 0.33360 0.34280 0.34678 0.34815 Eigenvalues --- 0.34968 0.35137 0.35270 0.35301 0.35378 Eigenvalues --- 0.35424 0.35453 0.35544 0.35733 0.35947 Eigenvalues --- 0.36072 0.36141 0.37671 0.39998 0.41858 Eigenvalues --- 0.42506 0.43032 0.45760 0.45778 0.46258 Eigenvalues --- 0.46381 0.47408 0.48125 0.48491 0.49431 Eigenvalues --- 0.50181 0.51502 0.51937 0.52314 0.53668 Eigenvalues --- 0.54832 0.55144 0.56776 0.58920 0.60121 Eigenvalues --- 0.64379 0.66814 1.29462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.28310260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47830 0.52170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 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D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00001 -3.12555 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000028 0.000004 NO Predicted change in Energy=-1.468235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612533 5.315348 7.281440 2 9 0 -1.115676 7.945750 3.831395 3 9 0 3.888835 9.618395 3.864483 4 8 0 3.105120 5.629126 4.901140 5 1 0 3.257171 5.388172 3.965634 6 7 0 5.277033 7.434539 0.956553 7 7 0 4.369518 6.034446 2.467806 8 7 0 4.958075 7.079243 3.088875 9 7 0 2.047220 7.544763 8.477739 10 7 0 -0.367769 9.397661 15.460545 11 6 0 4.583838 6.294001 1.190467 12 6 0 5.490503 7.902998 2.173881 13 6 0 4.934254 7.174487 4.540266 14 6 0 3.530674 6.931667 5.060430 15 6 0 2.415902 8.011396 4.920376 16 6 0 1.057804 7.521360 4.582115 17 6 0 0.114230 8.377745 4.147402 18 6 0 0.348382 9.808746 4.259119 19 6 0 1.637472 10.186821 4.203020 20 6 0 2.661758 9.350698 4.358444 21 6 0 3.062566 7.583973 6.292789 22 6 0 2.279421 6.924838 7.358521 23 6 0 0.980546 5.534051 8.859945 24 6 0 1.311196 6.769192 9.346582 25 6 0 0.950143 7.317847 10.667413 26 6 0 0.332358 6.522244 11.641454 27 6 0 -0.010239 7.052516 12.874973 28 6 0 0.268335 8.396478 13.151347 29 6 0 0.890153 9.200392 12.190040 30 6 0 1.227067 8.659663 10.958180 31 6 0 -0.084022 8.951174 14.430543 32 1 0 4.227298 5.638191 0.409535 33 1 0 6.007521 8.813903 2.438651 34 1 0 0.825981 6.470156 4.700516 35 1 0 -0.477067 10.446065 4.570803 36 1 0 3.689893 8.376082 6.689432 37 1 0 0.405243 4.750881 9.331438 38 1 0 0.122367 5.476914 11.442715 39 1 0 -0.487524 6.433581 13.626200 40 1 0 1.104142 10.239996 12.411387 41 1 0 1.708379 9.272516 10.205461 42 1 0 5.317383 8.152142 4.821908 43 1 0 5.576985 6.395842 4.960040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276738 0.000000 4 O 2.827030 4.932162 4.195609 0.000000 5 H 3.701986 5.067644 4.278319 0.977932 0.000000 6 N 7.610764 7.028000 3.892605 4.851443 4.161975 7 N 5.593669 5.966558 3.876396 2.772021 1.974456 8 N 5.646377 6.180018 2.862190 2.969948 2.553724 9 N 2.567173 5.634999 5.382715 4.192955 5.145284 10 N 9.353322 11.743276 12.354596 11.737284 12.702329 11 C 6.847362 6.495170 4.322613 4.049416 3.206576 12 C 6.915327 6.811078 2.892415 4.277674 3.810840 13 C 4.690870 6.139952 2.742675 2.421592 2.516691 14 C 3.350319 4.911972 2.962612 1.379523 1.912004 15 C 3.672696 3.696246 2.422166 2.480041 2.915574 16 C 3.529953 2.338312 3.595454 2.806034 3.125340 17 C 4.630916 1.341324 3.983328 4.131398 4.341505 18 C 5.560857 2.407731 3.567461 5.047873 5.299874 19 C 5.762686 3.569360 2.346562 4.838797 5.070189 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862823 3.273875 2.399984 3.205473 22 C 1.743887 5.000957 4.696144 2.898166 3.850847 23 C 1.714327 5.957916 7.077757 4.493883 5.399868 24 C 2.543478 6.139323 6.694444 4.927460 5.886309 25 C 3.989183 7.168892 7.759400 6.383228 7.345738 26 C 4.701614 8.069709 9.094831 7.342867 8.292096 27 C 6.077726 9.154571 10.147681 8.678335 9.634434 28 C 6.764321 9.432929 10.042257 9.152676 10.117329 29 C 6.301568 8.687026 8.858990 8.413565 9.368919 30 C 4.985123 7.535860 7.637062 7.028440 7.982461 31 C 8.198000 10.696594 11.307979 10.583767 11.548717 32 H 7.359640 6.751395 5.281406 4.629675 3.694523 33 H 7.416766 7.309813 2.677506 4.962922 4.650993 34 H 2.934861 2.588974 4.471178 2.437633 2.760692 35 H 6.167514 2.684421 4.499447 6.011995 6.316093 36 H 3.746197 5.607768 3.092451 3.329522 4.066194 37 H 2.445131 6.539943 8.106522 5.261956 6.109949 38 H 4.422998 8.096919 9.421664 7.191118 8.108120 39 H 6.776184 9.930732 11.161840 9.470000 10.413556 40 H 7.129304 9.154639 9.010575 9.037026 9.975293 41 H 4.921206 7.096782 6.714314 6.584906 7.511479 42 H 5.274714 6.512140 2.259936 3.356486 3.552071 43 H 4.719454 6.961880 3.799334 2.588714 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186090 6.617659 6.142445 0.000000 10 N 15.687046 14.232510 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088209 7.816852 15.420319 12 C 1.321707 2.198746 1.341367 7.191881 14.597561 13 C 3.609449 2.431812 1.454708 4.896505 12.341249 14 C 4.488257 2.868861 2.438500 3.775516 11.377230 15 C 4.922472 3.706756 3.268937 3.606730 10.989345 16 C 5.563643 4.201031 4.199684 4.019375 11.130723 17 C 6.142124 5.139997 5.125371 4.814782 11.369246 18 C 6.390258 5.798593 5.483514 5.080199 11.231821 19 C 5.600090 5.264718 4.682389 5.041983 11.461921 20 C 4.699382 4.181922 3.470502 4.539565 11.508122 21 C 5.779412 4.328931 3.756696 2.409662 9.955120 22 C 7.087360 5.392624 5.042708 1.300335 8.874979 23 C 9.194306 7.252238 7.177298 2.307994 7.766167 24 C 9.303931 7.563778 7.249465 1.377726 6.863550 25 C 10.631858 8.976235 8.576403 2.459622 5.388564 26 C 11.808861 10.034561 9.739307 3.741041 4.831527 27 C 13.044153 11.337012 10.975088 4.879663 3.508948 28 C 13.218372 11.684901 11.179539 5.072717 2.596034 29 C 12.188280 10.800510 10.192078 4.226238 3.509628 30 C 10.859821 9.426198 8.851221 2.840466 4.833159 31 C 14.580449 13.093829 12.552302 6.477349 1.157915 32 H 2.151288 2.100887 3.128823 8.572262 16.179652 33 H 2.152411 3.226342 2.129125 7.332481 14.510507 34 H 5.895689 4.210877 4.476893 4.112617 11.214880 35 H 7.432479 6.882903 6.562954 5.482128 10.940639 36 H 6.022576 4.875169 4.031636 2.566614 9.718058 37 H 10.053609 8.029474 8.069643 3.351218 7.730204 38 H 11.847467 9.944753 9.784589 4.095381 5.635197 39 H 13.955357 12.176202 11.878832 5.845195 3.487827 40 H 12.509869 11.279367 10.571300 4.860789 3.489042 41 H 10.082447 8.799889 8.125069 2.466773 5.651722 42 H 3.931610 3.305280 2.069690 4.942466 12.126535 43 H 4.146899 2.792815 2.085987 5.114045 12.434291 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061082 3.621682 1.516433 0.000000 15 C 4.643449 4.124095 2.680858 1.558251 0.000000 16 C 5.044066 5.059057 3.892164 2.586814 1.482898 17 C 5.750030 5.746693 4.983454 3.820583 2.455483 18 C 6.301519 5.866984 5.296092 4.364249 2.818221 19 C 5.736776 4.917225 4.478467 3.862046 2.419304 20 C 4.803526 3.856157 3.151697 2.664490 1.473072 21 C 5.478319 4.791874 2.596581 1.470828 1.576192 22 C 6.614619 6.176434 3.879823 2.616659 2.672787 23 C 8.507769 8.405657 6.081321 4.784642 4.870081 24 C 8.801034 8.378530 6.032535 4.829449 4.728080 25 C 10.201202 9.648697 7.309968 6.184378 5.971423 26 C 11.284960 10.869585 8.487034 7.328488 7.192469 27 C 12.578099 12.062125 9.691761 8.580195 8.371452 28 C 12.888236 12.166319 9.869892 8.845985 8.515234 29 C 11.961648 11.098193 8.886961 7.934154 7.522608 30 C 10.595872 9.793536 7.559008 6.563234 6.187783 31 C 14.288075 13.505545 11.231976 10.244191 9.878060 32 H 1.080307 3.136552 4.463512 4.877416 5.409339 33 H 3.151943 1.080351 2.873390 4.068330 4.438773 34 H 5.145188 5.494969 4.171291 2.767290 2.225221 35 H 7.367432 6.915512 6.323492 5.352822 3.797246 36 H 5.947505 4.884282 2.758837 2.182964 2.210341 37 H 9.279940 9.328791 7.024325 5.724129 5.842189 38 H 11.210752 10.982443 8.583695 7.380138 7.363749 39 H 13.430773 13.001985 10.606546 9.474514 9.311861 40 H 12.393071 11.380169 9.274785 8.418412 7.924810 41 H 9.920178 8.982556 6.848534 5.938996 5.479337 42 H 4.144652 2.665351 1.087161 2.176874 2.906561 43 H 3.899538 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360377 1.331323 0.000000 21 C 2.636170 3.731681 4.056134 3.629442 2.650218 22 C 3.091379 4.136458 4.653186 4.583648 3.877041 23 C 4.717541 5.571819 6.311913 6.615646 6.136512 24 C 4.830125 5.572400 6.004013 6.184083 5.776652 25 C 6.089652 6.658279 6.901661 7.105759 6.845816 26 C 7.166504 7.723424 8.080855 8.394209 8.152821 27 C 8.374487 8.828489 9.053085 9.367048 9.216966 28 C 8.649903 9.005283 9.004033 9.227807 9.162650 29 C 7.792803 8.121750 7.972648 8.082327 8.030882 30 C 6.479089 6.906851 6.853459 6.937784 6.789138 31 C 10.016969 10.301025 10.216666 10.444740 10.447301 32 H 5.567983 6.196300 6.874505 6.464346 5.641587 33 H 5.546603 6.151500 6.027411 4.908690 3.894597 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161884 3.331237 36 H 3.478395 4.387173 4.373173 3.697764 2.727718 37 H 5.536918 6.333487 7.163355 7.574200 7.140087 38 H 7.219601 7.850890 8.391657 8.768806 8.464136 39 H 9.239414 9.694818 9.991631 10.363337 10.213660 40 H 8.287981 8.528854 8.198574 8.225847 8.250267 41 H 5.925522 6.327875 6.123407 6.072090 5.924749 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283111 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539645 1.475120 0.000000 26 C 6.098321 4.721933 3.022163 2.507099 1.401213 27 C 7.283524 5.974118 4.405433 3.778360 2.421994 28 C 7.450349 6.306109 5.207386 4.267535 2.792531 29 C 6.489203 5.518313 4.953762 3.764740 2.421976 30 C 5.127577 4.132144 3.772641 2.485601 1.400608 31 C 8.831381 7.726926 6.621299 5.705641 4.230650 32 H 6.305184 7.330627 9.053268 9.468559 10.898856 33 H 5.003985 6.455418 8.789819 8.599757 9.773832 34 H 2.962808 3.063367 4.266267 4.680896 6.028089 35 H 4.866806 5.269596 6.682010 6.286918 6.999381 36 H 1.085497 2.131483 4.486517 3.911616 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944667 38 H 6.293346 4.840455 2.722212 2.734424 2.162254 39 H 8.228333 6.868851 5.067699 4.654370 3.406352 40 H 6.951772 6.156542 5.896943 4.634909 3.406481 41 H 4.471465 3.733999 4.039341 2.676202 2.146871 42 H 2.751455 4.143657 6.478294 6.199577 7.344301 43 H 3.083857 4.111748 6.089268 6.130097 7.404854 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415766 2.790688 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455805 3.723067 32 H 11.920911 13.241759 13.624805 12.751710 11.375614 33 H 11.052184 12.175087 12.160360 11.019365 9.770308 34 H 6.958664 8.237727 8.685518 7.971905 6.641775 35 H 8.126847 8.982947 8.853370 7.840521 6.847912 36 H 6.263568 7.328282 7.311895 6.226935 4.936410 37 H 2.911909 4.245797 5.282123 5.310828 4.312803 38 H 1.084578 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874290 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874060 3.394026 2.147848 1.083438 42 H 8.603095 9.718260 9.743312 8.659593 7.392029 43 H 8.494903 9.710533 9.964025 9.061169 7.747539 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082508 5.538379 6.120257 0.000000 35 H 9.980163 7.909668 7.018540 4.186002 0.000000 36 H 8.631220 6.871824 4.861299 3.973705 5.112433 37 H 6.624403 9.746578 9.767506 4.957657 7.475107 38 H 4.586959 11.773170 11.262491 6.851193 8.501468 39 H 2.673585 14.054979 13.153433 9.021888 9.904562 40 H 2.673908 13.227818 11.204121 8.587584 8.001090 41 H 4.600791 10.747718 8.889110 6.239893 6.156522 42 H 11.051673 5.193965 2.567905 4.797552 6.237049 43 H 11.325508 4.806536 3.519912 4.758667 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612573 2.250474 0.000000 39 H 8.327237 4.698243 2.460647 0.000000 40 H 6.549889 6.332845 4.958746 4.300927 0.000000 41 H 4.134301 4.786153 4.295676 4.958125 2.483391 42 H 2.487271 7.485556 8.830635 10.684846 8.928086 43 H 3.236242 6.968639 8.521875 10.577429 9.502968 41 42 43 41 H 0.000000 42 H 6.577445 0.000000 43 H 7.124310 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334627104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000052 -0.000033 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1696 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000071 -0.000000381 -0.000001060 2 9 -0.000000102 0.000001201 0.000000338 3 9 -0.000000324 0.000001345 0.000000691 4 8 0.000000082 0.000000788 -0.000001249 5 1 -0.000000140 0.000001429 -0.000000607 6 7 -0.000000177 0.000003045 -0.000000441 7 7 -0.000000269 0.000001824 -0.000000741 8 7 -0.000000214 0.000001842 -0.000000504 9 7 0.000000007 -0.000000511 0.000000137 10 7 0.000000426 -0.000003666 0.000001199 11 6 -0.000000414 0.000002643 -0.000000376 12 6 -0.000000397 0.000002186 -0.000000359 13 6 -0.000000004 0.000001189 -0.000000490 14 6 -0.000000146 0.000000519 -0.000000296 15 6 0.000000021 0.000001218 0.000000442 16 6 -0.000000167 0.000001007 0.000000024 17 6 -0.000000496 0.000000596 0.000000554 18 6 -0.000000227 0.000001616 0.000001055 19 6 -0.000000178 0.000000892 0.000001037 20 6 -0.000000543 0.000001132 0.000000827 21 6 -0.000000042 0.000000336 -0.000000485 22 6 0.000000058 -0.000000240 -0.000000154 23 6 0.000000277 -0.000000893 -0.000000884 24 6 0.000000287 -0.000001030 -0.000000243 25 6 0.000000274 -0.000001726 -0.000000121 26 6 0.000000404 -0.000002254 -0.000000451 27 6 0.000000330 -0.000002839 0.000000086 28 6 0.000000358 -0.000002701 0.000000531 29 6 0.000000371 -0.000002102 0.000000613 30 6 0.000000212 -0.000001750 0.000000544 31 6 0.000000524 -0.000003587 0.000000477 32 1 -0.000000341 0.000002854 -0.000000882 33 1 -0.000000357 0.000002062 0.000000341 34 1 -0.000000095 0.000000929 -0.000000417 35 1 -0.000000393 0.000000730 0.000001415 36 1 -0.000000063 0.000000110 0.000000305 37 1 0.000000389 -0.000001064 -0.000001092 38 1 0.000000497 -0.000001957 -0.000000713 39 1 0.000000564 -0.000003002 -0.000000316 40 1 0.000000213 -0.000002456 0.000001212 41 1 0.000000102 -0.000001472 0.000000798 42 1 -0.000000258 0.000001033 0.000000032 43 1 -0.000000121 0.000001106 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003666 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000088 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 105 DE= 2.27D-11 DEPred=-1.47D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00055 0.00180 0.00260 0.00537 0.00602 Eigenvalues --- 0.01152 0.01482 0.01536 0.01686 0.01695 Eigenvalues --- 0.01792 0.01864 0.01909 0.01973 0.02073 Eigenvalues --- 0.02099 0.02142 0.02146 0.02167 0.02182 Eigenvalues --- 0.02193 0.02206 0.02252 0.02269 0.02364 Eigenvalues --- 0.02413 0.02494 0.02532 0.02600 0.02628 Eigenvalues --- 0.02753 0.03500 0.04733 0.05158 0.05688 Eigenvalues --- 0.05842 0.06035 0.06724 0.06934 0.07419 Eigenvalues --- 0.07829 0.08140 0.09129 0.10224 0.12125 Eigenvalues --- 0.12934 0.14144 0.15486 0.15814 0.15895 Eigenvalues --- 0.15948 0.15991 0.16005 0.16023 0.16094 Eigenvalues --- 0.16336 0.16885 0.18160 0.19601 0.21137 Eigenvalues --- 0.21982 0.22318 0.22623 0.22892 0.23811 Eigenvalues --- 0.23960 0.24353 0.24459 0.24670 0.24981 Eigenvalues --- 0.25301 0.25652 0.26255 0.26906 0.28462 Eigenvalues --- 0.29559 0.29866 0.31135 0.31560 0.32617 Eigenvalues --- 0.32818 0.33324 0.34284 0.34644 0.34816 Eigenvalues --- 0.35069 0.35124 0.35287 0.35326 0.35378 Eigenvalues --- 0.35432 0.35457 0.35560 0.35759 0.35968 Eigenvalues --- 0.36121 0.36333 0.37606 0.40128 0.42026 Eigenvalues --- 0.42512 0.43397 0.45692 0.45754 0.46372 Eigenvalues --- 0.46397 0.47468 0.48251 0.48774 0.49582 Eigenvalues --- 0.50233 0.51380 0.51662 0.52003 0.53186 Eigenvalues --- 0.54679 0.55316 0.56760 0.58813 0.60326 Eigenvalues --- 0.64374 0.67526 1.29641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.21066753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68697 0.31303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 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-0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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 0.000022 0.000004 NO Predicted change in Energy=-1.395393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612507 5.315363 7.281430 2 9 0 -1.115682 7.945755 3.831361 3 9 0 3.888826 9.618392 3.864458 4 8 0 3.105109 5.629134 4.901142 5 1 0 3.257170 5.388174 3.965640 6 7 0 5.277064 7.434517 0.956565 7 7 0 4.369535 6.034435 2.467822 8 7 0 4.958083 7.079240 3.088887 9 7 0 2.047203 7.544774 8.477735 10 7 0 -0.367724 9.397630 15.460574 11 6 0 4.583868 6.293979 1.190482 12 6 0 5.490519 7.902987 2.173891 13 6 0 4.934246 7.174496 4.540277 14 6 0 3.530661 6.931676 5.060429 15 6 0 2.415890 8.011405 4.920368 16 6 0 1.057793 7.521369 4.582100 17 6 0 0.114221 8.377751 4.147377 18 6 0 0.348374 9.808754 4.259087 19 6 0 1.637464 10.186823 4.202990 20 6 0 2.661750 9.350702 4.358425 21 6 0 3.062546 7.583986 6.292783 22 6 0 2.279400 6.924852 7.358515 23 6 0 0.980526 5.534063 8.859938 24 6 0 1.311181 6.769202 9.346578 25 6 0 0.950138 7.317850 10.667415 26 6 0 0.332369 6.522239 11.641459 27 6 0 -0.010217 7.052503 12.874985 28 6 0 0.268353 8.396466 13.151361 29 6 0 0.890156 9.200388 12.190051 30 6 0 1.227058 8.659666 10.958185 31 6 0 -0.083989 8.951152 14.430565 32 1 0 4.227339 5.638159 0.409553 33 1 0 6.007534 8.813895 2.438660 34 1 0 0.825970 6.470165 4.700503 35 1 0 -0.477075 10.446075 4.570766 36 1 0 3.689874 8.376094 6.689429 37 1 0 0.405222 4.750894 9.331431 38 1 0 0.122384 5.476908 11.442719 39 1 0 -0.487488 6.433561 13.626215 40 1 0 1.104141 10.239992 12.411400 41 1 0 1.708358 9.272525 10.205463 42 1 0 5.317368 8.152154 4.821915 43 1 0 5.576975 6.395857 4.960064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947552 5.276733 0.000000 4 O 2.827027 4.932163 4.195606 0.000000 5 H 3.701983 5.067650 4.278314 0.977931 0.000000 6 N 7.610762 7.028016 3.892603 4.851442 4.161973 7 N 5.593665 5.966572 3.876392 2.772019 1.974454 8 N 5.646375 6.180027 2.862187 2.969948 2.553724 9 N 2.567173 5.635017 5.382731 4.192954 5.145284 10 N 9.353321 11.743338 12.354629 11.737280 12.702327 11 C 6.847359 6.495188 4.322609 4.049413 3.206573 12 C 6.915326 6.811089 2.892413 4.277674 3.810840 13 C 4.690868 6.139953 2.742674 2.421593 2.516692 14 C 3.350317 4.911972 2.962612 1.379523 1.912004 15 C 3.672694 3.696247 2.422167 2.480043 2.915579 16 C 3.529950 2.338313 3.595451 2.806036 3.125348 17 C 4.630914 1.341323 3.983325 4.131400 4.341512 18 C 5.560859 2.407732 3.567461 5.047876 5.299881 19 C 5.762685 3.569357 2.346561 4.838795 5.070189 20 C 5.092036 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862824 3.273882 2.399984 3.205474 22 C 1.743887 5.000963 4.696152 2.898166 3.850846 23 C 1.714327 5.957929 7.077766 4.493879 5.399865 24 C 2.543478 6.139345 6.694459 4.927457 5.886307 25 C 3.989183 7.168926 7.759420 6.383225 7.345736 26 C 4.701612 8.069751 9.094850 7.342861 8.292091 27 C 6.077725 9.154621 10.147705 8.678329 9.634430 28 C 6.764321 9.432979 10.042285 9.152673 10.117328 29 C 6.301568 8.687069 8.859020 8.413564 9.368920 30 C 4.985124 7.535895 7.637089 7.028440 7.982462 31 C 8.197999 10.696651 11.308010 10.583764 11.548715 32 H 7.359635 6.751417 5.281402 4.629671 3.694519 33 H 7.416765 7.309821 2.677506 4.962922 4.650992 34 H 2.934858 2.588973 4.471174 2.437635 2.760699 35 H 6.167516 2.684425 4.499447 6.011997 6.316100 36 H 3.746197 5.607772 3.092466 3.329521 4.066193 37 H 2.445131 6.539958 8.106529 5.261953 6.109946 38 H 4.422996 8.096961 9.421678 7.191109 8.108111 39 H 6.776182 9.930787 11.161862 9.469992 10.413549 40 H 7.129306 9.154683 9.010609 9.037027 9.975296 41 H 4.921207 7.096808 6.714343 6.584909 7.511484 42 H 5.274712 6.512136 2.259935 3.356486 3.552071 43 H 4.719451 6.961882 3.799332 2.588718 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617659 6.142445 0.000000 10 N 15.687056 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420326 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431811 1.454707 4.896499 12.341236 14 C 4.488259 2.868861 2.438501 3.775516 11.377230 15 C 4.922484 3.706767 3.268945 3.606734 10.989361 16 C 5.563658 4.201045 4.199693 4.019384 11.130753 17 C 6.142143 5.140013 5.125381 4.814796 11.369294 18 C 6.390277 5.798608 5.483525 5.080218 11.231880 19 C 5.600103 5.264727 4.682394 5.041999 11.461972 20 C 4.699392 4.181930 3.470507 4.539577 11.508155 21 C 5.779416 4.328933 3.756698 2.409663 9.955122 22 C 7.087363 5.392624 5.042708 1.300335 8.874979 23 C 9.194306 7.252234 7.177294 2.307994 7.766166 24 C 9.303934 7.563775 7.249463 1.377726 6.863549 25 C 10.631863 8.976233 8.576400 2.459623 5.388564 26 C 11.808862 10.034555 9.739300 3.741041 4.831526 27 C 13.044156 11.337007 10.975082 4.879663 3.508947 28 C 13.218380 11.684900 11.179536 5.072718 2.596034 29 C 12.188292 10.800513 10.192079 4.226240 3.509628 30 C 10.859832 9.426201 8.851223 2.840467 4.833159 31 C 14.580458 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572265 16.179662 33 H 2.152412 3.226342 2.129124 7.332483 14.510510 34 H 5.895700 4.210888 4.476900 4.112624 11.214905 35 H 7.432499 6.882918 6.562963 5.482147 10.940709 36 H 6.022580 4.875169 4.031636 2.566612 9.718056 37 H 10.053608 8.029469 8.069639 3.351218 7.730201 38 H 11.847463 9.944743 9.784578 4.095379 5.635196 39 H 13.955357 12.176195 11.878823 5.845195 3.487825 40 H 12.509885 11.279373 10.571304 4.860791 3.489043 41 H 10.082462 8.799896 8.125076 2.466775 5.651723 42 H 3.931610 3.305280 2.069690 4.942459 12.126522 43 H 4.146898 2.792814 2.085987 5.114031 12.434259 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621684 1.516433 0.000000 15 C 4.643461 4.124104 2.680859 1.558252 0.000000 16 C 5.044082 5.059067 3.892166 2.586815 1.482898 17 C 5.750050 5.746706 4.983456 3.820584 2.455484 18 C 6.301539 5.866997 5.296094 4.364251 2.818223 19 C 5.736788 4.917233 4.478465 3.862044 2.419302 20 C 4.803536 3.856165 3.151695 2.664490 1.473073 21 C 5.478322 4.791877 2.596579 1.470828 1.576189 22 C 6.614621 6.176436 3.879819 2.616658 2.672787 23 C 8.507767 8.405656 6.081315 4.784639 4.870082 24 C 8.801035 8.378531 6.032528 4.829447 4.728085 25 C 10.201204 9.648699 7.309958 6.184377 5.971431 26 C 11.284958 10.869583 8.487020 7.328483 7.192478 27 C 12.578099 12.062124 9.691746 8.580192 8.371464 28 C 12.888241 12.166322 9.869880 8.845984 8.515247 29 C 11.961657 11.098200 8.886954 7.934156 7.522621 30 C 10.595880 9.793543 7.559003 6.563236 6.187794 31 C 14.288081 13.505549 11.231963 10.244190 9.878075 32 H 1.080307 3.136552 4.463510 4.877417 5.409353 33 H 3.151943 1.080351 2.873390 4.068331 4.438780 34 H 5.145200 5.494977 4.171293 2.767290 2.225221 35 H 7.367453 6.915525 6.323492 5.352824 3.797247 36 H 5.947508 4.884285 2.758832 2.182964 2.210341 37 H 9.279937 9.328789 7.024319 5.724127 5.842191 38 H 11.210745 10.982437 8.583678 7.380131 7.363756 39 H 13.430770 13.001981 10.606529 9.474509 9.311872 40 H 12.393084 11.380180 9.274780 8.418416 7.924824 41 H 9.920190 8.982567 6.848533 5.939001 5.479347 42 H 4.144652 2.665351 1.087160 2.176873 2.906557 43 H 3.899537 3.168860 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735156 2.360379 1.331322 0.000000 21 C 2.636169 3.731681 4.056137 3.629443 2.650220 22 C 3.091381 4.136462 4.653193 4.583653 3.877046 23 C 4.717546 5.571828 6.311927 6.615656 6.136519 24 C 4.830136 5.572417 6.004036 6.184100 5.776665 25 C 6.089669 6.658306 6.901695 7.105788 6.845835 26 C 7.166523 7.723456 8.080895 8.394241 8.152841 27 C 8.374510 8.828527 9.053132 9.367086 9.216991 28 C 8.649927 9.005322 9.004082 9.227849 9.162676 29 C 7.792825 8.121785 7.972692 8.082367 8.030909 30 C 6.479107 6.906879 6.853495 6.937817 6.789161 31 C 10.016996 10.301069 10.216721 10.444787 10.447331 32 H 5.568002 6.196324 6.874529 6.464361 5.641599 33 H 5.546611 6.151509 6.027420 4.908697 3.894603 34 H 1.082955 2.109839 3.401342 3.836612 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478396 4.387177 4.373180 3.697771 2.727725 37 H 5.536923 6.333497 7.163369 7.574210 7.140094 38 H 7.219619 7.850921 8.391694 8.768834 8.464153 39 H 9.239439 9.694859 9.991680 10.363376 10.213684 40 H 8.288003 8.528890 8.198619 8.225890 8.250296 41 H 5.925537 6.327898 6.123437 6.072120 5.924771 42 H 4.312699 5.251536 5.268017 4.250251 2.950194 43 H 4.672540 5.867712 6.283113 5.519450 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098321 4.721931 3.022162 2.507099 1.401213 27 C 7.283524 5.974117 4.405432 3.778360 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489206 5.518315 4.953762 3.764740 2.421976 30 C 5.127581 4.132146 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305186 7.330629 9.053266 9.468561 10.898859 33 H 5.003987 6.455419 8.789818 8.599757 9.773833 34 H 2.962807 3.063369 4.266271 4.680905 6.028103 35 H 4.866807 5.269603 6.682025 6.286942 6.999418 36 H 1.085497 2.131482 4.486514 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293344 4.840452 2.722211 2.734423 2.162254 39 H 8.228332 6.868850 5.067698 4.654370 3.406352 40 H 6.951776 6.156544 5.896943 4.634910 3.406481 41 H 4.471471 3.734001 4.039341 2.676203 2.146871 42 H 2.751452 4.143653 6.478288 6.199569 7.344292 43 H 3.083852 4.111740 6.089257 6.130081 7.404833 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920910 13.241761 13.624811 12.751721 11.375624 33 H 11.052181 12.175085 12.160362 11.019372 9.770314 34 H 6.958680 8.237747 8.685538 7.971923 6.641790 35 H 8.126893 8.983003 8.853428 7.840571 6.847952 36 H 6.263563 7.328278 7.311893 6.226935 4.936411 37 H 2.911907 4.245795 5.282120 5.310825 4.312800 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718246 9.743300 8.659585 7.392023 43 H 8.494876 9.710503 9.963998 9.061147 7.747520 31 32 33 34 35 31 C 0.000000 32 H 15.038359 0.000000 33 H 13.451069 4.167933 0.000000 34 H 10.082531 5.538393 6.120262 0.000000 35 H 9.980228 7.909693 7.018550 4.186002 0.000000 36 H 8.631217 6.871826 4.861302 3.973706 5.112438 37 H 6.624399 9.746574 9.767505 4.957662 7.475123 38 H 4.586958 11.773165 11.262484 6.851209 8.501512 39 H 2.673584 14.054978 13.153429 9.021909 9.904622 40 H 2.673909 13.227833 11.204131 8.587602 8.001142 41 H 4.600791 10.747731 8.889121 6.239905 6.156553 42 H 11.051661 5.193965 2.567905 4.797549 6.237044 43 H 11.325477 4.806534 3.519909 4.758670 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612566 2.250474 0.000000 39 H 8.327232 4.698242 2.460647 0.000000 40 H 6.549892 6.332843 4.958746 4.300927 0.000000 41 H 4.134306 4.786151 4.295675 4.958125 2.483391 42 H 2.487266 7.485551 8.830619 10.684831 8.928081 43 H 3.236231 6.968628 8.521846 10.577396 9.502948 41 42 43 41 H 0.000000 42 H 6.577443 0.000000 43 H 7.124298 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270199 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7322688053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000032 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1755 1298. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000112 -0.000000107 -0.000000861 2 9 -0.000000123 0.000001156 0.000000531 3 9 -0.000000130 0.000001523 0.000000760 4 8 -0.000000059 0.000000944 -0.000000595 5 1 -0.000000042 0.000001337 -0.000001274 6 7 -0.000000477 0.000002694 -0.000000289 7 7 -0.000000130 0.000002071 -0.000000744 8 7 -0.000000270 0.000001700 -0.000000437 9 7 0.000000178 -0.000000726 -0.000000084 10 7 0.000000470 -0.000003764 0.000000761 11 6 -0.000000273 0.000002817 -0.000000773 12 6 -0.000000385 0.000002018 -0.000000158 13 6 -0.000000136 0.000001119 -0.000000401 14 6 -0.000000077 0.000000896 -0.000000418 15 6 -0.000000124 0.000000745 -0.000000119 16 6 -0.000000198 0.000000897 0.000000013 17 6 -0.000000282 0.000001473 0.000000294 18 6 -0.000000394 0.000000468 0.000001153 19 6 -0.000000390 0.000001539 0.000001258 20 6 -0.000000486 0.000000908 0.000000722 21 6 -0.000000011 0.000000257 0.000000144 22 6 0.000000072 -0.000000205 -0.000000268 23 6 0.000000293 -0.000000983 -0.000000795 24 6 0.000000178 -0.000001103 -0.000000318 25 6 0.000000279 -0.000001648 -0.000000015 26 6 0.000000400 -0.000002103 -0.000000219 27 6 0.000000439 -0.000002728 -0.000000188 28 6 0.000000419 -0.000002768 0.000000368 29 6 0.000000287 -0.000002396 0.000000747 30 6 0.000000243 -0.000001757 0.000000511 31 6 0.000000376 -0.000003329 0.000001104 32 1 -0.000000375 0.000002954 -0.000000996 33 1 -0.000000382 0.000002137 0.000000216 34 1 -0.000000080 0.000000805 -0.000000343 35 1 -0.000000260 0.000000849 0.000001371 36 1 -0.000000057 0.000000244 0.000000207 37 1 0.000000313 -0.000001145 -0.000001092 38 1 0.000000412 -0.000002086 -0.000000776 39 1 0.000000492 -0.000003015 -0.000000308 40 1 0.000000231 -0.000002372 0.000001220 41 1 0.000000162 -0.000001436 0.000000743 42 1 -0.000000146 0.000001106 0.000000044 43 1 -0.000000069 0.000001013 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003764 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000103 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 106 DE= 4.09D-12 DEPred=-1.40D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00063 0.00195 0.00267 0.00541 0.00871 Eigenvalues --- 0.01028 0.01517 0.01541 0.01704 0.01718 Eigenvalues --- 0.01819 0.01910 0.01938 0.02017 0.02082 Eigenvalues --- 0.02108 0.02126 0.02147 0.02157 0.02185 Eigenvalues --- 0.02198 0.02205 0.02238 0.02266 0.02367 Eigenvalues --- 0.02472 0.02520 0.02562 0.02619 0.02702 Eigenvalues --- 0.03082 0.03544 0.04666 0.05262 0.05625 Eigenvalues --- 0.05840 0.06045 0.06653 0.06827 0.07440 Eigenvalues --- 0.07771 0.07946 0.09158 0.10467 0.12260 Eigenvalues --- 0.12925 0.14256 0.15447 0.15733 0.15882 Eigenvalues --- 0.15965 0.15992 0.16004 0.16013 0.16095 Eigenvalues --- 0.16457 0.16834 0.18161 0.19484 0.21133 Eigenvalues --- 0.21968 0.22335 0.22732 0.22925 0.23759 Eigenvalues --- 0.24007 0.24347 0.24448 0.24718 0.24981 Eigenvalues --- 0.25325 0.25661 0.26178 0.27373 0.28403 Eigenvalues --- 0.29493 0.29585 0.31209 0.31655 0.32445 Eigenvalues --- 0.32659 0.33285 0.34317 0.34643 0.34835 Eigenvalues --- 0.34934 0.35117 0.35270 0.35307 0.35370 Eigenvalues --- 0.35421 0.35454 0.35562 0.35758 0.35957 Eigenvalues --- 0.36112 0.36165 0.37558 0.40042 0.41927 Eigenvalues --- 0.42516 0.43736 0.45609 0.45821 0.46237 Eigenvalues --- 0.46375 0.47063 0.48086 0.48774 0.49432 Eigenvalues --- 0.49633 0.51013 0.51620 0.52009 0.52957 Eigenvalues --- 0.54768 0.55413 0.56797 0.58826 0.60135 Eigenvalues --- 0.64373 0.67044 1.29650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.02336282D-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: 0.45921 0.54079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51583 0.00000 0.00000 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0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.133017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612543 5.315341 7.281444 2 9 0 -1.115674 7.945758 3.831407 3 9 0 3.888841 9.618389 3.864483 4 8 0 3.105119 5.629121 4.901139 5 1 0 3.257161 5.388172 3.965631 6 7 0 5.277031 7.434543 0.956549 7 7 0 4.369497 6.034457 2.467799 8 7 0 4.958072 7.079243 3.088871 9 7 0 2.047225 7.544760 8.477740 10 7 0 -0.367790 9.397669 15.460534 11 6 0 4.583818 6.294015 1.190460 12 6 0 5.490511 7.902992 2.173879 13 6 0 4.934256 7.174481 4.540262 14 6 0 3.530677 6.931662 5.060429 15 6 0 2.415906 8.011395 4.920382 16 6 0 1.057806 7.521363 4.582124 17 6 0 0.114233 8.377750 4.147412 18 6 0 0.348389 9.808751 4.259128 19 6 0 1.637480 10.186822 4.203025 20 6 0 2.661764 9.350696 4.358448 21 6 0 3.062573 7.583967 6.292790 22 6 0 2.279429 6.924833 7.358524 23 6 0 0.980556 5.534046 8.859948 24 6 0 1.311203 6.769189 9.346583 25 6 0 0.950145 7.317846 10.667413 26 6 0 0.332372 6.522240 11.641459 27 6 0 -0.010231 7.052514 12.874975 28 6 0 0.268325 8.396481 13.151341 29 6 0 0.890132 9.200399 12.190029 30 6 0 1.227052 8.659668 10.958173 31 6 0 -0.084038 8.951179 14.430534 32 1 0 4.227267 5.638212 0.409527 33 1 0 6.007545 8.813887 2.438653 34 1 0 0.825981 6.470159 4.700525 35 1 0 -0.477057 10.446071 4.570814 36 1 0 3.689905 8.376073 6.689434 37 1 0 0.405252 4.750877 9.331442 38 1 0 0.122396 5.476906 11.442726 39 1 0 -0.487507 6.433576 13.626206 40 1 0 1.104107 10.240007 12.411371 41 1 0 1.708355 9.272522 10.205449 42 1 0 5.317386 8.152133 4.821907 43 1 0 5.576986 6.395834 4.960031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827029 4.932163 4.195609 0.000000 5 H 3.701984 5.067638 4.278316 0.977931 0.000000 6 N 7.610768 7.028004 3.892601 4.851447 4.161981 7 N 5.593666 5.966540 3.876381 2.772020 1.974456 8 N 5.646378 6.180016 2.862184 2.969950 2.553728 9 N 2.567174 5.634992 5.382715 4.192956 5.145283 10 N 9.353322 11.743252 12.354595 11.737285 12.702327 11 C 6.847362 6.495158 4.322599 4.049417 3.206579 12 C 6.915331 6.811088 2.892417 4.277679 3.810847 13 C 4.690869 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962613 1.379523 1.912003 15 C 3.672698 3.696246 2.422166 2.480043 2.915572 16 C 3.529956 2.338312 3.595453 2.806036 3.125336 17 C 4.630921 1.341323 3.983328 4.131400 4.341499 18 C 5.560864 2.407732 3.567461 5.047875 5.299869 19 C 5.762691 3.569359 2.346562 4.838797 5.070184 20 C 5.092038 4.064562 1.349584 3.786977 4.026214 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000957 4.696145 2.898167 3.850845 23 C 1.714327 5.957916 7.077758 4.493882 5.399866 24 C 2.543478 6.139317 6.694444 4.927460 5.886307 25 C 3.989183 7.168881 7.759400 6.383229 7.345736 26 C 4.701614 8.069706 9.094831 7.342867 8.292094 27 C 6.077726 9.154562 10.147681 8.678336 9.634433 28 C 6.764321 9.432909 10.042257 9.152678 10.117328 29 C 6.301568 8.686999 8.858989 8.413567 9.368918 30 C 4.985124 7.535836 7.637061 7.028442 7.982460 31 C 8.197999 10.696572 11.307978 10.583769 11.548715 32 H 7.359638 6.751374 5.281388 4.629674 3.694523 33 H 7.416771 7.309833 2.677522 4.962927 4.651000 34 H 2.934864 2.588973 4.471177 2.437634 2.760689 35 H 6.167522 2.684422 4.499447 6.011997 6.316089 36 H 3.746196 5.607770 3.092454 3.329522 4.066193 37 H 2.445131 6.539944 8.106522 5.261956 6.109948 38 H 4.422998 8.096927 9.421664 7.191117 8.108118 39 H 6.776184 9.930729 11.161841 9.470000 10.413554 40 H 7.129305 9.154605 9.010573 9.037029 9.975292 41 H 4.921206 7.096750 6.714312 6.584909 7.511478 42 H 5.274711 6.512139 2.259936 3.356485 3.552073 43 H 4.719452 6.961879 3.799332 2.588714 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186092 6.617655 6.142446 0.000000 10 N 15.687047 14.232507 13.667405 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420315 12 C 1.321707 2.198746 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896507 12.341256 14 C 4.488260 2.868855 2.438500 3.775517 11.377232 15 C 4.922476 3.706746 3.268937 3.606725 10.989337 16 C 5.563649 4.201018 4.199684 4.019368 11.130708 17 C 6.142128 5.139980 5.125369 4.814776 11.369226 18 C 6.390259 5.798575 5.483511 5.080195 11.231802 19 C 5.600088 5.264699 4.682384 5.041980 11.461910 20 C 4.699381 4.181907 3.470498 4.539562 11.508115 21 C 5.779414 4.328925 3.756696 2.409663 9.955121 22 C 7.087363 5.392620 5.042708 1.300335 8.874979 23 C 9.194309 7.252235 7.177298 2.307994 7.766167 24 C 9.303933 7.563774 7.249466 1.377726 6.863550 25 C 10.631860 8.976231 8.576404 2.459623 5.388564 26 C 11.808863 10.034558 9.739308 3.741041 4.831527 27 C 13.044155 11.337009 10.975089 4.879663 3.508948 28 C 13.218374 11.684898 11.179541 5.072717 2.596034 29 C 12.188282 10.800506 10.192081 4.226239 3.509627 30 C 10.859822 9.426194 8.851224 2.840467 4.833159 31 C 14.580450 13.093826 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572256 16.179644 33 H 2.152411 3.226342 2.129124 7.332488 14.510516 34 H 5.895697 4.210868 4.476895 4.112609 11.214864 35 H 7.432479 6.882884 6.562950 5.482123 10.940616 36 H 6.022576 4.875163 4.031634 2.566615 9.718062 37 H 10.053613 8.029472 8.069644 3.351218 7.730202 38 H 11.847469 9.944750 9.784587 4.095379 5.635197 39 H 13.955359 12.176200 11.878832 5.845195 3.487827 40 H 12.509871 11.279363 10.571304 4.860790 3.489041 41 H 10.082449 8.799885 8.125074 2.466774 5.651722 42 H 3.931610 3.305279 2.069690 4.942466 12.126540 43 H 4.146898 2.792820 2.085988 5.114051 12.434304 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061079 3.621686 1.516433 0.000000 15 C 4.643442 4.124103 2.680858 1.558252 0.000000 16 C 5.044058 5.059067 3.892164 2.586815 1.482898 17 C 5.750019 5.746703 4.983453 3.820583 2.455483 18 C 6.301505 5.866993 5.296092 4.364250 2.818222 19 C 5.736759 4.917231 4.478466 3.862046 2.419304 20 C 4.803513 3.856164 3.151696 2.664491 1.473072 21 C 5.478315 4.791878 2.596580 1.470828 1.576191 22 C 6.614617 6.176439 3.879823 2.616659 2.672785 23 C 8.507767 8.405661 6.081321 4.784641 4.870079 24 C 8.801031 8.378534 6.032537 4.829449 4.728076 25 C 10.201198 9.648702 7.309971 6.184379 5.971418 26 C 11.284957 10.869588 8.487034 7.328487 7.192466 27 C 12.578096 12.062128 9.691763 8.580195 8.371448 28 C 12.888232 12.166324 9.869897 8.845987 8.515226 29 C 11.961643 11.098199 8.886969 7.934156 7.522598 30 C 10.595867 9.793542 7.559016 6.563236 6.187774 31 C 14.288071 13.505551 11.231982 10.244192 9.878052 32 H 1.080307 3.136551 4.463511 4.877412 5.409329 33 H 3.151943 1.080351 2.873389 4.068336 4.438788 34 H 5.145185 5.494979 4.171292 2.767290 2.225221 35 H 7.367417 6.915520 6.323491 5.352824 3.797247 36 H 5.947501 4.884284 2.758836 2.182964 2.210341 37 H 9.279940 9.328795 7.024325 5.724129 5.842188 38 H 11.210750 10.982445 8.583692 7.380136 7.363749 39 H 13.430771 13.001988 10.606546 9.474514 9.311858 40 H 12.393066 11.380177 9.274796 8.418415 7.924799 41 H 9.920173 8.982563 6.848544 5.938999 5.479325 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056136 3.629444 2.650219 22 C 3.091377 4.136457 4.653188 4.583650 3.877041 23 C 4.717540 5.571818 6.311916 6.615649 6.136512 24 C 4.830119 5.572395 6.004011 6.184081 5.776650 25 C 6.089643 6.658269 6.901654 7.105755 6.845813 26 C 7.166499 7.723421 8.080855 8.394210 8.152820 27 C 8.374479 8.828482 9.053080 9.367046 9.216964 28 C 8.649890 9.005266 9.004019 9.227798 9.162644 29 C 7.792785 8.121727 7.972626 8.082314 8.030874 30 C 6.479073 6.906830 6.853440 6.937771 6.789130 31 C 10.016954 10.301006 10.216649 10.444730 10.447295 32 H 5.567971 6.196281 6.874483 6.464323 5.641570 33 H 5.546620 6.151520 6.027431 4.908709 3.894615 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373178 3.697769 2.727721 37 H 5.536917 6.333488 7.163358 7.574202 7.140088 38 H 7.219603 7.850896 8.391664 8.768812 8.464138 39 H 9.239410 9.694815 9.991630 10.363337 10.213659 40 H 8.287960 8.528825 8.198545 8.225828 8.250257 41 H 5.925501 6.327847 6.123380 6.072072 5.924738 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539645 1.475120 0.000000 26 C 6.098321 4.721932 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305177 7.330623 9.053265 9.468554 10.898850 33 H 5.003992 6.455425 8.789825 8.599763 9.773839 34 H 2.962806 3.063364 4.266263 4.680888 6.028079 35 H 4.866808 5.269598 6.682013 6.286915 6.999372 36 H 1.085497 2.131483 4.486515 3.911616 4.944739 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840454 2.722213 2.734423 2.162254 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951774 6.156543 5.896942 4.634909 3.406481 41 H 4.471468 3.734000 4.039340 2.676202 2.146871 42 H 2.751453 4.143655 6.478292 6.199576 7.344302 43 H 3.083858 4.111750 6.089269 6.130101 7.404861 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920906 13.241754 13.624797 12.751701 11.375606 33 H 11.052188 12.175093 12.160368 11.019376 9.770318 34 H 6.958658 8.237719 8.685504 7.971887 6.641758 35 H 8.126847 8.982941 8.853352 7.840494 6.847888 36 H 6.263567 7.328283 7.311899 6.226940 4.936416 37 H 2.911909 4.245796 5.282121 5.310826 4.312800 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603093 9.718260 9.743316 8.659600 7.392035 43 H 8.494906 9.710538 9.964036 9.061184 7.747552 31 32 33 34 35 31 C 0.000000 32 H 15.038343 0.000000 33 H 13.451076 4.167932 0.000000 34 H 10.082493 5.538370 6.120272 0.000000 35 H 9.980143 7.909645 7.018561 4.186001 0.000000 36 H 8.631224 6.871818 4.861304 3.973704 5.112437 37 H 6.624400 9.746576 9.767511 4.957654 7.475111 38 H 4.586958 11.773167 11.262493 6.851194 8.501477 39 H 2.673585 14.054974 13.153438 9.021883 9.904562 40 H 2.673909 13.227808 11.204134 8.587563 8.001054 41 H 4.600791 10.747708 8.889122 6.239873 6.156489 42 H 11.051678 5.193964 2.567905 4.797551 6.237048 43 H 11.325520 4.806540 3.519903 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612569 2.250476 0.000000 39 H 8.327236 4.698243 2.460647 0.000000 40 H 6.549897 6.332843 4.958746 4.300927 0.000000 41 H 4.134310 4.786151 4.295676 4.958125 2.483391 42 H 2.487268 7.485554 8.830630 10.684845 8.928096 43 H 3.236241 6.968640 8.521872 10.577433 9.502987 41 42 43 41 H 0.000000 42 H 6.577454 0.000000 43 H 7.124328 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270217 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7338030455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000037 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2777 1326. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2422 1998. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000205 -0.000000124 -0.000000935 2 9 -0.000000363 0.000001117 0.000000307 3 9 -0.000000469 0.000001380 0.000000745 4 8 -0.000000066 0.000001051 -0.000000852 5 1 -0.000000044 0.000001262 -0.000001105 6 7 -0.000000413 0.000002609 -0.000000096 7 7 -0.000000188 0.000002017 -0.000000928 8 7 -0.000000137 0.000001855 -0.000000296 9 7 0.000000119 -0.000000765 -0.000000037 10 7 0.000000586 -0.000003906 0.000001025 11 6 -0.000000237 0.000002427 -0.000000824 12 6 -0.000000488 0.000002426 -0.000000170 13 6 -0.000000228 0.000001222 -0.000000376 14 6 -0.000000165 0.000000841 -0.000000267 15 6 -0.000000284 0.000001016 0.000000190 16 6 0.000000015 0.000000922 0.000000130 17 6 -0.000000145 0.000000805 0.000000538 18 6 -0.000000324 0.000001240 0.000000973 19 6 -0.000000195 0.000001023 0.000001139 20 6 -0.000000152 0.000001053 0.000000770 21 6 0.000000001 0.000000351 -0.000000176 22 6 0.000000058 -0.000000117 -0.000000346 23 6 0.000000158 -0.000000874 -0.000000750 24 6 0.000000229 -0.000001064 -0.000000253 25 6 0.000000235 -0.000001706 -0.000000049 26 6 0.000000387 -0.000002073 -0.000000345 27 6 0.000000487 -0.000002640 -0.000000106 28 6 0.000000416 -0.000002749 0.000000615 29 6 0.000000274 -0.000002425 0.000000788 30 6 0.000000171 -0.000001786 0.000000535 31 6 0.000000392 -0.000003272 0.000000530 32 1 -0.000000290 0.000002854 -0.000000981 33 1 -0.000000399 0.000002143 0.000000258 34 1 -0.000000106 0.000000906 -0.000000402 35 1 -0.000000412 0.000000893 0.000001414 36 1 -0.000000083 0.000000146 0.000000247 37 1 0.000000330 -0.000001166 -0.000001060 38 1 0.000000426 -0.000002080 -0.000000776 39 1 0.000000546 -0.000003033 -0.000000296 40 1 0.000000253 -0.000002420 0.000001222 41 1 0.000000134 -0.000001439 0.000000745 42 1 -0.000000171 0.000001061 0.000000018 43 1 -0.000000063 0.000001017 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003906 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 0.000000497 RMS 0.000000110 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 107 DE= -1.68D-11 DEPred=-3.13D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00055 0.00181 0.00365 0.00531 0.00702 Eigenvalues --- 0.01071 0.01472 0.01540 0.01695 0.01732 Eigenvalues --- 0.01798 0.01887 0.01943 0.01963 0.02091 Eigenvalues --- 0.02096 0.02120 0.02146 0.02152 0.02185 Eigenvalues --- 0.02196 0.02205 0.02234 0.02270 0.02366 Eigenvalues --- 0.02476 0.02515 0.02554 0.02588 0.02837 Eigenvalues --- 0.02984 0.03434 0.04673 0.05226 0.05696 Eigenvalues --- 0.05900 0.06045 0.06740 0.06892 0.07429 Eigenvalues --- 0.07791 0.07915 0.09105 0.10745 0.12107 Eigenvalues --- 0.12943 0.14173 0.15371 0.15740 0.15884 Eigenvalues --- 0.15953 0.15991 0.16005 0.16010 0.16102 Eigenvalues --- 0.16392 0.16905 0.18188 0.19497 0.21151 Eigenvalues --- 0.21868 0.22249 0.22321 0.22873 0.23745 Eigenvalues --- 0.23925 0.24320 0.24386 0.24710 0.24989 Eigenvalues --- 0.25305 0.25663 0.26274 0.27384 0.28344 Eigenvalues --- 0.28598 0.29658 0.31269 0.31659 0.32050 Eigenvalues --- 0.32615 0.33290 0.34337 0.34652 0.34820 Eigenvalues --- 0.34942 0.35120 0.35281 0.35312 0.35376 Eigenvalues --- 0.35417 0.35451 0.35573 0.35748 0.35952 Eigenvalues --- 0.36078 0.36151 0.37676 0.40010 0.41951 Eigenvalues --- 0.42516 0.43726 0.45375 0.45774 0.46321 Eigenvalues --- 0.46533 0.47251 0.48030 0.48934 0.49356 Eigenvalues --- 0.50039 0.51122 0.51711 0.52110 0.53093 Eigenvalues --- 0.54834 0.55561 0.56726 0.58879 0.60144 Eigenvalues --- 0.64376 0.66966 1.29561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.86084554D-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: 0.67975 0.32025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60353 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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-0.00000 -0.00001 -0.00001 0.01694 D91 0.00712 -0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12555 D93 3.13508 0.00000 0.00000 0.00000 0.00001 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 0.00000 0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.309619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315369 7.281426 2 9 0 -1.115688 7.945731 3.831359 3 9 0 3.888808 9.618398 3.864449 4 8 0 3.105119 5.629134 4.901147 5 1 0 3.257187 5.388170 3.965648 6 7 0 5.277067 7.434518 0.956564 7 7 0 4.369560 6.034428 2.467828 8 7 0 4.958087 7.079248 3.088888 9 7 0 2.047203 7.544776 8.477735 10 7 0 -0.367707 9.397629 15.460580 11 6 0 4.583892 6.293969 1.190488 12 6 0 5.490509 7.903000 2.173888 13 6 0 4.934245 7.174511 4.540277 14 6 0 3.530662 6.931680 5.060429 15 6 0 2.415884 8.011403 4.920364 16 6 0 1.057790 7.521358 4.582095 17 6 0 0.114212 8.377735 4.147374 18 6 0 0.348356 9.808740 4.259086 19 6 0 1.637444 10.186816 4.202988 20 6 0 2.661735 9.350701 4.358419 21 6 0 3.062540 7.583991 6.292780 22 6 0 2.279396 6.924856 7.358514 23 6 0 0.980520 5.534068 8.859934 24 6 0 1.311180 6.769204 9.346577 25 6 0 0.950139 7.317851 10.667416 26 6 0 0.332328 6.522252 11.641444 27 6 0 -0.010253 7.052515 12.874971 28 6 0 0.268363 8.396465 13.151365 29 6 0 0.890206 9.200375 12.190071 30 6 0 1.227103 8.659655 10.958204 31 6 0 -0.083975 8.951149 14.430571 32 1 0 4.227377 5.638137 0.409563 33 1 0 6.007507 8.813917 2.438654 34 1 0 0.825974 6.470153 4.700496 35 1 0 -0.477097 10.446054 4.570767 36 1 0 3.689863 8.376103 6.689427 37 1 0 0.405217 4.750898 9.331427 38 1 0 0.122305 5.476932 11.442689 39 1 0 -0.487558 6.433583 13.626188 40 1 0 1.104227 10.239969 12.411435 41 1 0 1.708435 9.272504 10.205494 42 1 0 5.317356 8.152174 4.821912 43 1 0 5.576981 6.395881 4.960070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124916 0.000000 3 F 5.947552 5.276731 0.000000 4 O 2.827029 4.932168 4.195609 0.000000 5 H 3.701984 5.067662 4.278319 0.977930 0.000000 6 N 7.610764 7.028023 3.892606 4.851444 4.161975 7 N 5.593671 5.966595 3.876404 2.772024 1.974459 8 N 5.646379 6.180032 2.862190 2.969950 2.553725 9 N 2.567174 5.635020 5.382734 4.192953 5.145284 10 N 9.353322 11.743350 12.354632 11.737278 12.702326 11 C 6.847362 6.495209 4.322619 4.049416 3.206576 12 C 6.915327 6.811085 2.892409 4.277674 3.810840 13 C 4.690874 6.139954 2.742675 2.421594 2.516691 14 C 3.350319 4.911973 2.962615 1.379523 1.912004 15 C 3.672689 3.696248 2.422167 2.480044 2.915583 16 C 3.529939 2.338313 3.595449 2.806040 3.125355 17 C 4.630899 1.341323 3.983324 4.131404 4.341522 18 C 5.560843 2.407733 3.567461 5.047880 5.299891 19 C 5.762673 3.569357 2.346561 4.838798 5.070198 20 C 5.092030 4.064561 1.349584 3.786978 4.026224 21 C 2.868221 4.862823 3.273885 2.399984 3.205474 22 C 1.743887 5.000960 4.696154 2.898165 3.850846 23 C 1.714326 5.957917 7.077766 4.493880 5.399865 24 C 2.543478 6.139343 6.694461 4.927456 5.886306 25 C 3.989183 7.168929 7.759423 6.383225 7.345736 26 C 4.701613 8.069725 9.094851 7.342862 8.292092 27 C 6.077725 9.154601 10.147706 8.678330 9.634430 28 C 6.764321 9.432988 10.042289 9.152672 10.117327 29 C 6.301570 8.687105 8.859026 8.413561 9.368919 30 C 4.985125 7.535932 7.637095 7.028438 7.982462 31 C 8.198000 10.696662 11.308013 10.583762 11.548714 32 H 7.359638 6.751447 5.281415 4.629673 3.694522 33 H 7.416763 7.309807 2.677492 4.962920 4.650990 34 H 2.934850 2.588974 4.471172 2.437637 2.760704 35 H 6.167496 2.684424 4.499448 6.011999 6.316109 36 H 3.746198 5.607771 3.092471 3.329520 4.066192 37 H 2.445130 6.539944 8.106529 5.261953 6.109946 38 H 4.422996 8.096909 9.421678 7.191114 8.108114 39 H 6.776182 9.930750 11.161862 9.469995 10.413551 40 H 7.129307 9.154739 9.010617 9.037023 9.975295 41 H 4.921209 7.096872 6.714352 6.584904 7.511482 42 H 5.274717 6.512132 2.259932 3.356486 3.552070 43 H 4.719462 6.961885 3.799332 2.588721 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186097 6.617664 6.142445 0.000000 10 N 15.687057 14.232513 13.667397 7.617413 0.000000 11 C 1.355014 1.320946 2.088207 7.816859 15.420330 12 C 1.321707 2.198747 1.341367 7.191882 14.597562 13 C 3.609450 2.431811 1.454707 4.896497 12.341230 14 C 4.488261 2.868866 2.438502 3.775515 11.377228 15 C 4.922486 3.706779 3.268946 3.606738 10.989366 16 C 5.563660 4.201061 4.199695 4.019390 11.130762 17 C 6.142149 5.140034 5.125386 4.814800 11.369303 18 C 6.390288 5.798631 5.483531 5.080218 11.231884 19 C 5.600113 5.264748 4.682400 5.041998 11.461973 20 C 4.699397 4.181946 3.470510 4.539579 11.508158 21 C 5.779418 4.328938 3.756699 2.409663 9.955121 22 C 7.087365 5.392630 5.042710 1.300335 8.874979 23 C 9.194307 7.252240 7.177297 2.307994 7.766167 24 C 9.303936 7.563781 7.249464 1.377726 6.863550 25 C 10.631865 8.976238 8.576401 2.459623 5.388564 26 C 11.808866 10.034562 9.739306 3.741043 4.831526 27 C 13.044159 11.337014 10.975087 4.879665 3.508947 28 C 13.218382 11.684905 11.179535 5.072718 2.596034 29 C 12.188293 10.800516 10.192073 4.226238 3.509627 30 C 10.859832 9.426205 8.851217 2.840465 4.833158 31 C 14.580459 13.093833 12.552297 6.477350 1.157915 32 H 2.151289 2.100885 3.128821 8.572272 16.179670 33 H 2.152412 3.226342 2.129123 7.332477 14.510501 34 H 5.895698 4.210898 4.476900 4.112633 11.214919 35 H 7.432510 6.882941 6.562969 5.482144 10.940713 36 H 6.022583 4.875174 4.031637 2.566609 9.718052 37 H 10.053610 8.029475 8.069642 3.351218 7.730203 38 H 11.847470 9.944753 9.784589 4.095383 5.635196 39 H 13.955362 12.176203 11.878830 5.845197 3.487826 40 H 12.509884 11.279375 10.571294 4.860788 3.489042 41 H 10.082461 8.799898 8.125065 2.466771 5.651721 42 H 3.931612 3.305280 2.069690 4.942456 12.126515 43 H 4.146899 2.792809 2.085987 5.114026 12.434248 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481263 2.537701 0.000000 14 C 4.061086 3.621683 1.516434 0.000000 15 C 4.643470 4.124100 2.680857 1.558252 0.000000 16 C 5.044094 5.059062 3.892166 2.586816 1.482899 17 C 5.750069 5.746703 4.983456 3.820585 2.455485 18 C 6.301562 5.866996 5.296094 4.364252 2.818224 19 C 5.736809 4.917233 4.478465 3.862045 2.419302 20 C 4.803550 3.856162 3.151695 2.664491 1.473073 21 C 5.478326 4.791876 2.596578 1.470828 1.576189 22 C 6.614625 6.176436 3.879820 2.616659 2.672787 23 C 8.507770 8.405656 6.081318 4.784640 4.870080 24 C 8.801039 8.378530 6.032528 4.829448 4.728086 25 C 10.201209 9.648698 7.309957 6.184377 5.971435 26 C 11.284963 10.869586 8.487028 7.328487 7.192475 27 C 12.578104 12.062126 9.691752 8.580194 8.371462 28 C 12.888246 12.166319 9.869876 8.845984 8.515252 29 C 11.961662 11.098194 8.886941 7.934152 7.522632 30 C 10.595885 9.793537 7.558990 6.563233 6.187806 31 C 14.288086 13.505546 11.231958 10.244189 9.878080 32 H 1.080307 3.136551 4.463509 4.877420 5.409364 33 H 3.151942 1.080351 2.873389 4.068327 4.438768 34 H 5.145206 5.494969 4.171292 2.767290 2.225221 35 H 7.367477 6.915525 6.323492 5.352824 3.797247 36 H 5.947512 4.884285 2.758832 2.182965 2.210342 37 H 9.279940 9.328789 7.024323 5.724128 5.842188 38 H 11.210751 10.982445 8.583696 7.380137 7.363748 39 H 13.430776 13.001986 10.606540 9.474514 9.311867 40 H 12.393088 11.380170 9.274761 8.418411 7.924841 41 H 9.920195 8.982557 6.848511 5.938994 5.479367 42 H 4.144652 2.665352 1.087160 2.176872 2.906552 43 H 3.899533 3.168863 1.093435 2.117682 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753977 2.365609 1.344558 0.000000 20 C 2.443187 2.735155 2.360379 1.331322 0.000000 21 C 2.636169 3.731680 4.056133 3.629439 2.650219 22 C 3.091381 4.136459 4.653188 4.583648 3.877044 23 C 4.717541 5.571818 6.311914 6.615646 6.136514 24 C 4.830138 5.572415 6.004030 6.184095 5.776664 25 C 6.089674 6.658308 6.901692 7.105784 6.845836 26 C 7.166513 7.723436 8.080870 8.394223 8.152834 27 C 8.374504 8.828513 9.053112 9.367072 9.216986 28 C 8.649936 9.005330 9.004085 9.227849 9.162679 29 C 7.792848 8.121815 7.972718 8.082384 8.030920 30 C 6.479131 6.906910 6.853522 6.937834 6.789173 31 C 10.017005 10.301078 10.216725 10.444788 10.447334 32 H 5.568019 6.196350 6.874560 6.464388 5.641616 33 H 5.546597 6.151496 6.027407 4.908683 3.894589 34 H 1.082954 2.109838 3.401342 3.836611 3.432869 35 H 3.303007 2.192453 1.088433 2.161886 3.331239 36 H 3.478396 4.387176 4.373177 3.697768 2.727725 37 H 5.536917 6.333485 7.163354 7.574198 7.140089 38 H 7.219595 7.850881 8.391651 8.768804 8.464140 39 H 9.239424 9.694832 9.991648 10.363353 10.213675 40 H 8.288037 8.528936 8.198664 8.225919 8.250314 41 H 5.925577 6.327951 6.123490 6.072156 5.924793 42 H 4.312695 5.251531 5.268012 4.250245 2.950189 43 H 4.672542 5.867713 6.283113 5.519449 4.194234 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587507 2.539645 1.475120 0.000000 26 C 6.098323 4.721933 3.022161 2.507099 1.401213 27 C 7.283527 5.974118 4.405432 3.778361 2.421994 28 C 7.450351 6.306110 5.207386 4.267535 2.792531 29 C 6.489204 5.518314 4.953764 3.764740 2.421976 30 C 5.127578 4.132144 3.772643 2.485601 1.400609 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305192 7.330634 9.053270 9.468566 10.898866 33 H 5.003982 6.455415 8.789815 8.599752 9.773827 34 H 2.962809 3.063372 4.266271 4.680911 6.028113 35 H 4.866802 5.269594 6.682006 6.286933 6.999413 36 H 1.085497 2.131481 4.486514 3.911612 4.944733 37 H 4.931649 3.482962 1.080108 2.212364 2.944665 38 H 6.293349 4.840456 2.722209 2.734424 2.162254 39 H 8.228335 6.868852 5.067697 4.654370 3.406352 40 H 6.951773 6.156542 5.896946 4.634910 3.406482 41 H 4.471466 3.733999 4.039344 2.676203 2.146870 42 H 2.751450 4.143652 6.478291 6.199568 7.344289 43 H 3.083850 4.111741 6.089263 6.130080 7.404829 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455806 3.723067 32 H 11.920915 13.241766 13.624819 12.751730 11.375634 33 H 11.052181 12.175084 12.160354 11.019358 9.770301 34 H 6.958675 8.237746 8.685551 7.971949 6.641817 35 H 8.126860 8.982975 8.853428 7.840601 6.847983 36 H 6.263567 7.328281 7.311890 6.226925 4.936400 37 H 2.911904 4.245793 5.282122 5.310829 4.312804 38 H 1.084577 2.133416 3.385938 3.874569 3.403679 39 H 2.149252 1.084077 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147847 1.083437 42 H 8.603090 9.718252 9.743295 8.659569 7.392008 43 H 8.494887 9.710510 9.963989 9.061124 7.747498 31 32 33 34 35 31 C 0.000000 32 H 15.038367 0.000000 33 H 13.451061 4.167932 0.000000 34 H 10.082545 5.538402 6.120249 0.000000 35 H 9.980231 7.909726 7.018537 4.186002 0.000000 36 H 8.631214 6.871832 4.861298 3.973708 5.112433 37 H 6.624400 9.746577 9.767502 4.957661 7.475103 38 H 4.586957 11.773168 11.262492 6.851190 8.501457 39 H 2.673584 14.054982 13.153432 9.021900 9.904579 40 H 2.673909 13.227844 11.204112 8.587638 8.001196 41 H 4.600791 10.747742 8.889101 6.239945 6.156616 42 H 11.051654 5.193964 2.567904 4.797546 6.237038 43 H 11.325467 4.806529 3.519913 4.758672 7.294334 36 37 38 39 40 36 H 0.000000 37 H 5.559782 0.000000 38 H 6.612577 2.250464 0.000000 39 H 8.327238 4.698238 2.460646 0.000000 40 H 6.549877 6.332848 4.958746 4.300927 0.000000 41 H 4.134286 4.786156 4.295676 4.958125 2.483391 42 H 2.487265 7.485553 8.830638 10.684842 8.928057 43 H 3.236227 6.968635 8.521873 10.577412 9.502914 41 42 43 41 H 0.000000 42 H 6.577416 0.000000 43 H 7.124260 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270194 0.0637331 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7318563019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000022 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2781 1328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000289 0.000000128 -0.000000891 2 9 -0.000000299 0.000001042 0.000000382 3 9 -0.000000325 0.000001472 0.000000731 4 8 -0.000000160 0.000001239 -0.000000518 5 1 -0.000000017 0.000001107 -0.000001707 6 7 -0.000000759 0.000002227 0.000000239 7 7 -0.000000200 0.000002315 -0.000000826 8 7 -0.000000249 0.000001766 -0.000000189 9 7 0.000000055 -0.000000901 -0.000000153 10 7 0.000000565 -0.000003995 0.000000592 11 6 -0.000000427 0.000002417 -0.000001360 12 6 -0.000000054 0.000002375 0.000000337 13 6 -0.000000278 0.000001141 -0.000000347 14 6 0.000000302 0.000001145 -0.000000503 15 6 -0.000000625 0.000000587 -0.000000088 16 6 -0.000000113 0.000000744 0.000000019 17 6 -0.000000079 0.000001828 0.000000503 18 6 -0.000000336 0.000000055 0.000001061 19 6 -0.000000435 0.000001410 0.000001196 20 6 -0.000000070 0.000001266 0.000000688 21 6 -0.000000118 0.000000234 0.000000469 22 6 0.000000133 -0.000000317 -0.000000402 23 6 0.000000300 -0.000000774 -0.000000614 24 6 0.000000154 -0.000001113 -0.000000359 25 6 0.000000321 -0.000001632 0.000000064 26 6 0.000000428 -0.000001859 -0.000000202 27 6 0.000000650 -0.000002481 -0.000000344 28 6 0.000000399 -0.000002921 0.000000417 29 6 0.000000115 -0.000002664 0.000000893 30 6 0.000000191 -0.000001923 0.000000458 31 6 0.000000313 -0.000002973 0.000001219 32 1 -0.000000356 0.000002899 -0.000001157 33 1 -0.000000387 0.000002258 0.000000138 34 1 -0.000000131 0.000000743 -0.000000323 35 1 -0.000000273 0.000001027 0.000001403 36 1 -0.000000015 0.000000350 0.000000164 37 1 0.000000267 -0.000001249 -0.000001083 38 1 0.000000413 -0.000002228 -0.000000831 39 1 0.000000529 -0.000003053 -0.000000255 40 1 0.000000205 -0.000002324 0.000001214 41 1 0.000000141 -0.000001388 0.000000667 42 1 -0.000000099 0.000001113 0.000000020 43 1 0.000000038 0.000000906 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003995 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000144 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 25 26 27 28 29 51 53 108 DE= 2.73D-11 DEPred=-6.31D-11 R=-4.32D-01 Trust test=-4.32D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00061 0.00209 0.00251 0.00571 0.00770 Eigenvalues --- 0.01051 0.01508 0.01529 0.01688 0.01728 Eigenvalues --- 0.01818 0.01910 0.01949 0.02006 0.02083 Eigenvalues --- 0.02104 0.02133 0.02148 0.02156 0.02185 Eigenvalues --- 0.02195 0.02206 0.02238 0.02272 0.02371 Eigenvalues --- 0.02461 0.02524 0.02562 0.02606 0.02810 Eigenvalues --- 0.02978 0.03570 0.04776 0.05197 0.05715 Eigenvalues --- 0.05884 0.06068 0.06662 0.07102 0.07391 Eigenvalues --- 0.07801 0.08045 0.09062 0.10285 0.12080 Eigenvalues --- 0.12954 0.13942 0.15510 0.15829 0.15895 Eigenvalues --- 0.15964 0.15991 0.16004 0.16011 0.16097 Eigenvalues --- 0.16418 0.16840 0.18214 0.19470 0.21188 Eigenvalues --- 0.21971 0.22214 0.22792 0.22946 0.23737 Eigenvalues --- 0.23984 0.24329 0.24448 0.24714 0.24983 Eigenvalues --- 0.25308 0.25684 0.26096 0.27327 0.28431 Eigenvalues --- 0.29601 0.29999 0.31014 0.31700 0.32456 Eigenvalues --- 0.33232 0.33356 0.34330 0.34657 0.34836 Eigenvalues --- 0.35106 0.35118 0.35301 0.35311 0.35390 Eigenvalues --- 0.35421 0.35451 0.35559 0.35785 0.35969 Eigenvalues --- 0.36132 0.36564 0.37630 0.39847 0.41934 Eigenvalues --- 0.42518 0.43644 0.45396 0.45813 0.46328 Eigenvalues --- 0.46612 0.47341 0.48131 0.48682 0.48962 Eigenvalues --- 0.50143 0.51058 0.51721 0.51758 0.52942 Eigenvalues --- 0.54887 0.55371 0.56700 0.58822 0.60331 Eigenvalues --- 0.64390 0.67414 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.93773147D-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: 0.34803 0.65197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 0.00000 0.00000 0.00713 D92 -3.12555 -0.00000 0.00000 0.00001 0.00001 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 -0.00000 -0.00001 -0.00001 3.12911 D100 -0.00812 0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 0.00000 -3.14048 D103 3.13593 0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.872001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612442 5.315390 7.281409 2 9 0 -1.115677 7.945766 3.831298 3 9 0 3.888834 9.618397 3.864469 4 8 0 3.105091 5.629140 4.901144 5 1 0 3.257173 5.388172 3.965647 6 7 0 5.277083 7.434502 0.956583 7 7 0 4.369573 6.034410 2.467841 8 7 0 4.958092 7.079231 3.088905 9 7 0 2.047186 7.544780 8.477735 10 7 0 -0.367658 9.397599 15.460612 11 6 0 4.583912 6.293950 1.190502 12 6 0 5.490517 7.902985 2.173908 13 6 0 4.934238 7.174496 4.540294 14 6 0 3.530647 6.931681 5.060432 15 6 0 2.415879 8.011414 4.920356 16 6 0 1.057787 7.521379 4.582070 17 6 0 0.114223 8.377762 4.147330 18 6 0 0.348375 9.808765 4.259039 19 6 0 1.637467 10.186833 4.202962 20 6 0 2.661749 9.350709 4.358415 21 6 0 3.062520 7.583996 6.292779 22 6 0 2.279365 6.924865 7.358507 23 6 0 0.980472 5.534086 8.859922 24 6 0 1.311156 6.769212 9.346574 25 6 0 0.950131 7.317852 10.667419 26 6 0 0.332408 6.522225 11.641480 27 6 0 -0.010160 7.052481 12.875014 28 6 0 0.268383 8.396450 13.151383 29 6 0 0.890141 9.200388 12.190056 30 6 0 1.227026 8.659675 10.958182 31 6 0 -0.083940 8.951128 14.430596 32 1 0 4.227404 5.638117 0.409574 33 1 0 6.007509 8.813906 2.438675 34 1 0 0.825959 6.470176 4.700472 35 1 0 -0.477078 10.446087 4.570700 36 1 0 3.689845 8.376104 6.689429 37 1 0 0.405153 4.750924 9.331409 38 1 0 0.122449 5.476887 11.442746 39 1 0 -0.487395 6.433527 13.626257 40 1 0 1.104107 10.239997 12.411401 41 1 0 1.708293 9.272545 10.205448 42 1 0 5.317358 8.152155 4.821932 43 1 0 5.576960 6.395858 4.960092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124917 0.000000 3 F 5.947546 5.276734 0.000000 4 O 2.827031 4.932160 4.195607 0.000000 5 H 3.701988 5.067657 4.278321 0.977931 0.000000 6 N 7.610759 7.027998 3.892613 4.851437 4.161967 7 N 5.593674 5.966595 3.876422 2.772024 1.974456 8 N 5.646379 6.180024 2.862198 2.969947 2.553719 9 N 2.567173 5.635057 5.382729 4.192952 5.145285 10 N 9.353320 11.743436 12.354635 11.737276 12.702328 11 C 6.847361 6.495199 4.322636 4.049413 3.206571 12 C 6.915322 6.811062 2.892408 4.277668 3.810832 13 C 4.690875 6.139951 2.742674 2.421593 2.516688 14 C 3.350320 4.911971 2.962612 1.379523 1.912005 15 C 3.672686 3.696247 2.422166 2.480042 2.915586 16 C 3.529937 2.338313 3.595451 2.806035 3.125355 17 C 4.630899 1.341323 3.983325 4.131398 4.341519 18 C 5.560845 2.407732 3.567461 5.047875 5.299888 19 C 5.762674 3.569358 2.346561 4.838795 5.070198 20 C 5.092027 4.064561 1.349584 3.786975 4.026226 21 C 2.868220 4.862827 3.273877 2.399983 3.205475 22 C 1.743887 5.000975 4.696148 2.898165 3.850848 23 C 1.714327 5.957944 7.077762 4.493881 5.399869 24 C 2.543478 6.139386 6.694457 4.927455 5.886308 25 C 3.989182 7.168988 7.759421 6.383223 7.345737 26 C 4.701612 8.069842 9.094853 7.342854 8.292089 27 C 6.077725 9.154721 10.147709 8.678323 9.634428 28 C 6.764319 9.433065 10.042289 9.152669 10.117329 29 C 6.301567 8.687130 8.859023 8.413564 9.368924 30 C 4.985123 7.535940 7.637090 7.028441 7.982467 31 C 8.197998 10.696744 11.308015 10.583760 11.548716 32 H 7.359639 6.751441 5.281436 4.629672 3.694519 33 H 7.416757 7.309777 2.677476 4.962913 4.650983 34 H 2.934846 2.588973 4.471175 2.437633 2.760706 35 H 6.167502 2.684423 4.499447 6.011997 6.316108 36 H 3.746200 5.607775 3.092456 3.329521 4.066193 37 H 2.445131 6.539966 8.106525 5.261956 6.109951 38 H 4.422995 8.097065 9.421679 7.191098 8.108106 39 H 6.776182 9.930902 11.161867 9.469984 10.413546 40 H 7.129304 9.154731 9.010612 9.037029 9.975302 41 H 4.921206 7.096825 6.714342 6.584913 7.511491 42 H 5.274719 6.512134 2.259930 3.356486 3.552068 43 H 4.719463 6.961880 3.799331 2.588719 2.717677 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617667 6.142442 0.000000 10 N 15.687056 14.232516 13.667392 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816861 15.420335 12 C 1.321707 2.198747 1.341367 7.191875 14.597555 13 C 3.609450 2.431811 1.454707 4.896491 12.341218 14 C 4.488256 2.868871 2.438501 3.775514 11.377227 15 C 4.922480 3.706790 3.268949 3.606747 10.989385 16 C 5.563647 4.201068 4.199693 4.019410 11.130803 17 C 6.142128 5.140038 5.125380 4.814832 11.369373 18 C 6.390266 5.798636 5.483526 5.080254 11.231964 19 C 5.600099 5.264757 4.682399 5.042022 11.462029 20 C 4.699392 4.181959 3.470513 4.539588 11.508184 21 C 5.779414 4.328943 3.756699 2.409663 9.955122 22 C 7.087360 5.392633 5.042708 1.300336 8.874979 23 C 9.194303 7.252242 7.177295 2.307995 7.766165 24 C 9.303931 7.563783 7.249460 1.377726 6.863549 25 C 10.631861 8.976240 8.576396 2.459623 5.388564 26 C 11.808856 10.034556 9.739289 3.741038 4.831526 27 C 13.044151 11.337009 10.975070 4.879661 3.508947 28 C 13.218379 11.684907 11.179530 5.072718 2.596034 29 C 12.188295 10.800524 10.192079 4.226242 3.509628 30 C 10.859834 9.426214 8.851225 2.840470 4.833159 31 C 14.580457 13.093835 12.552292 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572277 16.179680 33 H 2.152411 3.226342 2.129124 7.332467 14.510489 34 H 5.895688 4.210906 4.476899 4.112649 11.214952 35 H 7.432487 6.882946 6.562965 5.482190 10.940817 36 H 6.022579 4.875178 4.031637 2.566606 9.718048 37 H 10.053606 8.029478 8.069642 3.351218 7.730199 38 H 11.847452 9.944738 9.784560 4.095374 5.635196 39 H 13.955350 12.176193 11.878807 5.845192 3.487825 40 H 12.509891 11.279389 10.571309 4.860794 3.489043 41 H 10.082468 8.799914 8.125085 2.466782 5.651723 42 H 3.931611 3.305281 2.069690 4.942451 12.126503 43 H 4.146901 2.792802 2.085986 5.114014 12.434222 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481263 2.537701 0.000000 14 C 4.061087 3.621677 1.516433 0.000000 15 C 4.643475 4.124092 2.680860 1.558253 0.000000 16 C 5.044093 5.059048 3.892165 2.586815 1.482898 17 C 5.750063 5.746681 4.983454 3.820583 2.455484 18 C 6.301556 5.866974 5.296094 4.364252 2.818223 19 C 5.736810 4.917216 4.478466 3.862045 2.419303 20 C 4.803557 3.856152 3.151697 2.664490 1.473072 21 C 5.478328 4.791870 2.596579 1.470828 1.576190 22 C 6.614626 6.176430 3.879818 2.616658 2.672790 23 C 8.507771 8.405651 6.081315 4.784641 4.870085 24 C 8.801041 8.378523 6.032521 4.829446 4.728095 25 C 10.201211 9.648690 7.309947 6.184375 5.971447 26 C 11.284960 10.869568 8.486998 7.328477 7.192499 27 C 12.578103 12.062109 9.691724 8.580186 8.371487 28 C 12.888249 12.166312 9.869864 8.845982 8.515268 29 C 11.961669 11.098195 8.886947 7.934157 7.522638 30 C 10.595892 9.793539 7.558999 6.563238 6.187807 31 C 14.288090 13.505538 11.231945 10.244187 9.878098 32 H 1.080307 3.136552 4.463510 4.877423 5.409373 33 H 3.151943 1.080351 2.873391 4.068319 4.438754 34 H 5.145207 5.494959 4.171292 2.767290 2.225221 35 H 7.367469 6.915502 6.323494 5.352826 3.797248 36 H 5.947513 4.884280 2.758832 2.182964 2.210341 37 H 9.279941 9.328785 7.024321 5.724129 5.842191 38 H 11.210743 10.982416 8.583649 7.380120 7.363777 39 H 13.430772 13.001963 10.606501 9.474501 9.311898 40 H 12.393099 11.380179 9.274779 8.418420 7.924839 41 H 9.920205 8.982569 6.848540 5.939007 5.479354 42 H 4.144653 2.665352 1.087160 2.176873 2.906557 43 H 3.899531 3.168868 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636171 3.731684 4.056140 3.629444 2.650218 22 C 3.091389 4.136473 4.653204 4.583659 3.877047 23 C 4.717555 5.571840 6.311937 6.615661 6.136519 24 C 4.830160 5.572452 6.004069 6.184121 5.776674 25 C 6.089703 6.658357 6.901746 7.105821 6.845851 26 C 7.166571 7.723529 8.080967 8.394288 8.152864 27 C 8.374562 8.828607 9.053213 9.367140 9.217017 28 C 8.649972 9.005392 9.004155 9.227897 9.162701 29 C 7.792858 8.121835 7.972745 8.082403 8.030927 30 C 6.479133 6.906918 6.853536 6.937843 6.789174 31 C 10.017044 10.301144 10.216800 10.444841 10.447358 32 H 5.568023 6.196349 6.874558 6.464394 5.641628 33 H 5.546577 6.151467 6.027376 4.908656 3.894569 34 H 1.082954 2.109838 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478397 4.387180 4.373184 3.697771 2.727722 37 H 5.536927 6.333503 7.163373 7.574211 7.140092 38 H 7.219673 7.851002 8.391773 8.768885 8.464177 39 H 9.239498 9.694950 9.991772 10.363437 10.213714 40 H 8.288030 8.528931 8.198664 8.225920 8.250313 41 H 5.925548 6.327913 6.123454 6.072131 5.924777 42 H 4.312698 5.251533 5.268016 4.250251 2.950194 43 H 4.672540 5.867710 6.283113 5.519451 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022163 2.507098 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306110 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127584 4.132148 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305196 7.330637 9.053273 9.468571 10.898872 33 H 5.003974 6.455406 8.789808 8.599742 9.773816 34 H 2.962809 3.063378 4.266282 4.680929 6.028137 35 H 4.866813 5.269616 6.682038 6.286983 6.999483 36 H 1.085497 2.131481 4.486514 3.911609 4.944728 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293337 4.840448 2.722216 2.734422 2.162253 39 H 8.228328 6.868847 5.067700 4.654370 3.406352 40 H 6.951781 6.156547 5.896940 4.634909 3.406481 41 H 4.471477 3.734005 4.039337 2.676203 2.146871 42 H 2.751452 4.143652 6.478289 6.199562 7.344280 43 H 3.083851 4.111736 6.089255 6.130066 7.404809 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920920 13.241773 13.624828 12.751739 11.375641 33 H 11.052157 12.175061 12.160342 11.019358 9.770302 34 H 6.958728 8.237797 8.685581 7.971954 6.641814 35 H 8.126985 8.983106 8.853521 7.840640 6.848004 36 H 6.263550 7.328265 7.311885 6.226933 4.936410 37 H 2.911911 4.245796 5.282118 5.310820 4.312795 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603059 9.718223 9.743284 8.659578 7.392020 43 H 8.494836 9.710461 9.963965 9.061128 7.747508 31 32 33 34 35 31 C 0.000000 32 H 15.038377 0.000000 33 H 13.451049 4.167932 0.000000 34 H 10.082576 5.538407 6.120233 0.000000 35 H 9.980330 7.909722 7.018506 4.186002 0.000000 36 H 8.631209 6.871835 4.861290 3.973708 5.112445 37 H 6.624397 9.746581 9.767496 4.957668 7.475129 38 H 4.586958 11.773170 11.262456 6.851263 8.501611 39 H 2.673584 14.054989 13.153401 9.021966 9.904739 40 H 2.673909 13.227854 11.204121 8.587627 8.001200 41 H 4.600791 10.747750 8.889115 6.239915 6.156576 42 H 11.051642 5.193966 2.567905 4.797548 6.237045 43 H 11.325442 4.806525 3.519924 4.758670 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612548 2.250487 0.000000 39 H 8.327216 4.698246 2.460648 0.000000 40 H 6.549893 6.332836 4.958746 4.300927 0.000000 41 H 4.134313 4.786144 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830590 10.684801 8.928080 43 H 3.236229 6.968630 8.521796 10.577346 9.502937 41 42 43 41 H 0.000000 42 H 6.577452 0.000000 43 H 7.124301 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270182 0.0637331 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7309108697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000090 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1774 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2873 556. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000109 -0.000000224 -0.000000951 2 9 -0.000000178 0.000001134 0.000000392 3 9 -0.000000217 0.000001453 0.000000736 4 8 0.000000043 0.000000810 -0.000000885 5 1 -0.000000097 0.000001306 -0.000001074 6 7 -0.000000448 0.000002697 -0.000000270 7 7 -0.000000224 0.000002010 -0.000000818 8 7 -0.000000506 0.000001814 -0.000000343 9 7 0.000000106 -0.000000660 -0.000000051 10 7 0.000000457 -0.000003767 0.000000846 11 6 -0.000000397 0.000002624 -0.000000737 12 6 -0.000000060 0.000002128 -0.000000057 13 6 -0.000000073 0.000001128 -0.000000277 14 6 -0.000000129 0.000001110 -0.000000459 15 6 -0.000000128 0.000000673 -0.000000002 16 6 -0.000000156 0.000000893 0.000000070 17 6 -0.000000329 0.000001282 0.000000457 18 6 -0.000000198 0.000000785 0.000001155 19 6 -0.000000511 0.000001250 0.000001125 20 6 -0.000000376 0.000001122 0.000000700 21 6 -0.000000046 0.000000297 0.000000096 22 6 0.000000155 -0.000000157 -0.000000244 23 6 0.000000372 -0.000000983 -0.000000779 24 6 0.000000165 -0.000001092 -0.000000342 25 6 0.000000293 -0.000001685 0.000000000 26 6 0.000000379 -0.000002137 -0.000000291 27 6 0.000000468 -0.000002666 -0.000000126 28 6 0.000000362 -0.000002706 0.000000450 29 6 0.000000250 -0.000002384 0.000000801 30 6 0.000000264 -0.000001736 0.000000540 31 6 0.000000485 -0.000003409 0.000000867 32 1 -0.000000355 0.000002942 -0.000000996 33 1 -0.000000408 0.000002186 0.000000231 34 1 -0.000000089 0.000000849 -0.000000356 35 1 -0.000000293 0.000000860 0.000001396 36 1 -0.000000068 0.000000192 0.000000202 37 1 0.000000313 -0.000001124 -0.000001110 38 1 0.000000407 -0.000002051 -0.000000770 39 1 0.000000504 -0.000003032 -0.000000311 40 1 0.000000228 -0.000002402 0.000001202 41 1 0.000000135 -0.000001431 0.000000742 42 1 -0.000000166 0.000001077 0.000000009 43 1 -0.000000045 0.000001026 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003767 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 0.000000311 RMS 0.000000061 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 109 DE= -4.55D-12 DEPred=-1.87D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00200 0.00229 0.00538 0.00844 Eigenvalues --- 0.01032 0.01511 0.01547 0.01704 0.01730 Eigenvalues --- 0.01812 0.01906 0.01944 0.02020 0.02080 Eigenvalues --- 0.02100 0.02124 0.02147 0.02154 0.02183 Eigenvalues --- 0.02197 0.02206 0.02230 0.02272 0.02365 Eigenvalues --- 0.02482 0.02526 0.02571 0.02626 0.02782 Eigenvalues --- 0.03071 0.03504 0.04739 0.05264 0.05711 Eigenvalues --- 0.05916 0.06056 0.06712 0.06973 0.07428 Eigenvalues --- 0.07850 0.07972 0.09165 0.10493 0.12185 Eigenvalues --- 0.12931 0.14282 0.15427 0.15764 0.15883 Eigenvalues --- 0.15960 0.15993 0.16004 0.16010 0.16096 Eigenvalues --- 0.16459 0.16813 0.18217 0.19458 0.21159 Eigenvalues --- 0.21936 0.22241 0.22722 0.22850 0.23740 Eigenvalues --- 0.24000 0.24334 0.24424 0.24727 0.24983 Eigenvalues --- 0.25326 0.25684 0.26149 0.27485 0.28454 Eigenvalues --- 0.29104 0.29594 0.31066 0.31721 0.32339 Eigenvalues --- 0.32589 0.33287 0.34331 0.34666 0.34828 Eigenvalues --- 0.34978 0.35116 0.35282 0.35310 0.35377 Eigenvalues --- 0.35418 0.35453 0.35563 0.35764 0.35953 Eigenvalues --- 0.36112 0.36187 0.37681 0.39923 0.41932 Eigenvalues --- 0.42519 0.43715 0.45515 0.45838 0.46331 Eigenvalues --- 0.46453 0.47167 0.48107 0.48810 0.49122 Eigenvalues --- 0.49756 0.51008 0.51694 0.51987 0.52943 Eigenvalues --- 0.54920 0.55362 0.56831 0.58853 0.60178 Eigenvalues --- 0.64355 0.67070 1.29664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.79522647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67651 0.32349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 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-0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.028780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612526 5.315349 7.281438 2 9 0 -1.115674 7.945769 3.831390 3 9 0 3.888845 9.618390 3.864484 4 8 0 3.105110 5.629124 4.901139 5 1 0 3.257155 5.388173 3.965631 6 7 0 5.277045 7.434533 0.956556 7 7 0 4.369502 6.034451 2.467803 8 7 0 4.958074 7.079238 3.088877 9 7 0 2.047215 7.544764 8.477738 10 7 0 -0.367768 9.397657 15.460547 11 6 0 4.583830 6.294006 1.190465 12 6 0 5.490519 7.902986 2.173886 13 6 0 4.934252 7.174478 4.540268 14 6 0 3.530670 6.931664 5.060430 15 6 0 2.415903 8.011399 4.920377 16 6 0 1.057803 7.521369 4.582114 17 6 0 0.114234 8.377758 4.147399 18 6 0 0.348393 9.808759 4.259114 19 6 0 1.637484 10.186827 4.203017 20 6 0 2.661766 9.350699 4.358444 21 6 0 3.062564 7.583971 6.292789 22 6 0 2.279416 6.924838 7.358520 23 6 0 0.980540 5.534052 8.859944 24 6 0 1.311192 6.769193 9.346581 25 6 0 0.950140 7.317847 10.667413 26 6 0 0.332394 6.522232 11.641469 27 6 0 -0.010203 7.052503 12.874988 28 6 0 0.268334 8.396476 13.151347 29 6 0 0.890115 9.200402 12.190026 30 6 0 1.227028 8.659674 10.958167 31 6 0 -0.084022 8.951170 14.430545 32 1 0 4.227282 5.638203 0.409531 33 1 0 6.007552 8.813881 2.438660 34 1 0 0.825975 6.470166 4.700517 35 1 0 -0.477054 10.446081 4.570796 36 1 0 3.689896 8.376076 6.689434 37 1 0 0.405234 4.750884 9.331437 38 1 0 0.122436 5.476893 11.442741 39 1 0 -0.487457 6.433558 13.626227 40 1 0 1.104075 10.240014 12.411363 41 1 0 1.708312 9.272535 10.205436 42 1 0 5.317385 8.152130 4.821913 43 1 0 5.576978 6.395830 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947552 5.276738 0.000000 4 O 2.827028 4.932162 4.195609 0.000000 5 H 3.701984 5.067637 4.278316 0.977931 0.000000 6 N 7.610768 7.028007 3.892605 4.851447 4.161980 7 N 5.593667 5.966544 3.876385 2.772020 1.974456 8 N 5.646377 6.180017 2.862186 2.969949 2.553727 9 N 2.567173 5.635000 5.382716 4.192955 5.145283 10 N 9.353321 11.743281 12.354601 11.737283 12.702327 11 C 6.847363 6.495163 4.322604 4.049417 3.206579 12 C 6.915330 6.811088 2.892420 4.277678 3.810845 13 C 4.690868 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672698 3.696246 2.422166 2.480042 2.915571 16 C 3.529956 2.338312 3.595453 2.806035 3.125336 17 C 4.630922 1.341323 3.983328 4.131399 4.341499 18 C 5.560864 2.407731 3.567461 5.047874 5.299869 19 C 5.762691 3.569359 2.346562 4.838797 5.070183 20 C 5.092038 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000958 4.696145 2.898167 3.850845 23 C 1.714327 5.957923 7.077759 4.493882 5.399866 24 C 2.543478 6.139328 6.694446 4.927459 5.886307 25 C 3.989183 7.168897 7.759402 6.383228 7.345736 26 C 4.701614 8.069739 9.094835 7.342863 8.292093 27 C 6.077726 9.154598 10.147686 8.678332 9.634431 28 C 6.764320 9.432933 10.042261 9.152676 10.117328 29 C 6.301567 8.687007 8.858993 8.413567 9.368919 30 C 4.985123 7.535838 7.637064 7.028443 7.982461 31 C 8.197999 10.696599 11.307984 10.583767 11.548715 32 H 7.359640 6.751382 5.281394 4.629675 3.694524 33 H 7.416770 7.309832 2.677522 4.962927 4.650999 34 H 2.934863 2.588974 4.471178 2.437634 2.760689 35 H 6.167523 2.684421 4.499447 6.011996 6.316088 36 H 3.746196 5.607770 3.092453 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109948 38 H 4.422998 8.096971 9.421667 7.191112 8.108114 39 H 6.776184 9.930774 11.161846 9.469996 10.413552 40 H 7.129304 9.154604 9.010577 9.037030 9.975294 41 H 4.921205 7.096736 6.714314 6.584911 7.511481 42 H 5.274711 6.512140 2.259936 3.356485 3.552072 43 H 4.719450 6.961879 3.799333 2.588713 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186093 6.617656 6.142446 0.000000 10 N 15.687050 14.232507 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420318 12 C 1.321707 2.198746 1.341367 7.191885 14.597566 13 C 3.609450 2.431812 1.454708 4.896505 12.341250 14 C 4.488261 2.868857 2.438500 3.775516 11.377231 15 C 4.922478 3.706749 3.268938 3.606729 10.989346 16 C 5.563651 4.201022 4.199685 4.019373 11.130723 17 C 6.142131 5.139984 5.125370 4.814783 11.369250 18 C 6.390262 5.798578 5.483512 5.080202 11.231829 19 C 5.600092 5.264704 4.682386 5.041986 11.461929 20 C 4.699384 4.181911 3.470500 4.539566 11.508127 21 C 5.779415 4.328927 3.756696 2.409662 9.955121 22 C 7.087363 5.392621 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307994 7.766166 24 C 9.303934 7.563774 7.249465 1.377726 6.863549 25 C 10.631861 8.976232 8.576403 2.459623 5.388564 26 C 11.808862 10.034555 9.739302 3.741039 4.831527 27 C 13.044154 11.337007 10.975084 4.879662 3.508948 28 C 13.218376 11.684898 11.179539 5.072717 2.596034 29 C 12.188286 10.800509 10.192083 4.226240 3.509627 30 C 10.859826 9.426197 8.851226 2.840468 4.833159 31 C 14.580452 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572259 16.179650 33 H 2.152411 3.226342 2.129124 7.332488 14.510514 34 H 5.895699 4.210872 4.476896 4.112613 11.214877 35 H 7.432483 6.882888 6.562952 5.482132 10.940650 36 H 6.022577 4.875165 4.031635 2.566615 9.718060 37 H 10.053613 8.029472 8.069643 3.351218 7.730201 38 H 11.847465 9.944745 9.784578 4.095377 5.635197 39 H 13.955357 12.176196 11.878824 5.845193 3.487827 40 H 12.509876 11.279368 10.571309 4.860792 3.489042 41 H 10.082454 8.799890 8.125080 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126535 43 H 4.146897 2.792819 2.085988 5.114046 12.434291 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643446 4.124104 2.680858 1.558252 0.000000 16 C 5.044063 5.059067 3.892164 2.586814 1.482898 17 C 5.750024 5.746704 4.983453 3.820583 2.455483 18 C 6.301510 5.866993 5.296092 4.364250 2.818222 19 C 5.736765 4.917233 4.478466 3.862046 2.419304 20 C 4.803518 3.856165 3.151696 2.664490 1.473072 21 C 5.478318 4.791878 2.596580 1.470828 1.576191 22 C 6.614619 6.176438 3.879823 2.616659 2.672786 23 C 8.507769 8.405660 6.081319 4.784641 4.870082 24 C 8.801033 8.378533 6.032534 4.829448 4.728080 25 C 10.201201 9.648701 7.309967 6.184378 5.971423 26 C 11.284958 10.869584 8.487024 7.328484 7.192475 27 C 12.578097 12.062125 9.691753 8.580193 8.371458 28 C 12.888235 12.166323 9.869892 8.845986 8.515234 29 C 11.961648 11.098202 8.886969 7.934157 7.522603 30 C 10.595872 9.793545 7.559017 6.563237 6.187777 31 C 14.288074 13.505550 11.231976 10.244191 9.878060 32 H 1.080307 3.136551 4.463511 4.877414 5.409333 33 H 3.151943 1.080351 2.873389 4.068336 4.438787 34 H 5.145189 5.494980 4.171292 2.767290 2.225221 35 H 7.367422 6.915521 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758836 2.182964 2.210341 37 H 9.279941 9.328794 7.024323 5.724129 5.842191 38 H 11.210749 10.982437 8.583677 7.380130 7.363759 39 H 13.430771 13.001982 10.606533 9.474510 9.311869 40 H 12.393072 11.380182 9.274800 8.418418 7.924802 41 H 9.920178 8.982569 6.848552 5.939003 5.479324 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899540 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629444 2.650218 22 C 3.091378 4.136459 4.653189 4.583651 3.877042 23 C 4.717544 5.571825 6.311922 6.615653 6.136515 24 C 4.830126 5.572404 6.004021 6.184088 5.776654 25 C 6.089653 6.658283 6.901669 7.105766 6.845819 26 C 7.166518 7.723448 8.080883 8.394229 8.152831 27 C 8.374498 8.828511 9.053111 9.367067 9.216976 28 C 8.649903 9.005287 9.004042 9.227814 9.162653 29 C 7.792791 8.121736 7.972636 8.082321 8.030879 30 C 6.479075 6.906833 6.853444 6.937775 6.789133 31 C 10.016969 10.301029 10.216674 10.444748 10.447305 32 H 5.567977 6.196288 6.874490 6.464330 5.641576 33 H 5.546620 6.151519 6.027430 4.908709 3.894614 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727720 37 H 5.536921 6.333494 7.163364 7.574207 7.140090 38 H 7.219626 7.850930 8.391699 8.768835 8.464150 39 H 9.239434 9.694851 9.991668 10.363363 10.213673 40 H 8.287961 8.528827 8.198548 8.225831 8.250260 41 H 5.925495 6.327837 6.123370 6.072066 5.924736 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518315 4.953761 3.764739 2.421975 30 C 5.127580 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305180 7.330625 9.053268 9.468557 10.898853 33 H 5.003992 6.455424 8.789824 8.599762 9.773837 34 H 2.962806 3.063364 4.266267 4.680894 6.028087 35 H 4.866809 5.269600 6.682021 6.286927 6.999391 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471471 3.734002 4.039339 2.676202 2.146871 42 H 2.751454 4.143655 6.478291 6.199574 7.344299 43 H 3.083857 4.111748 6.089265 6.130095 7.404853 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624802 12.751706 11.375611 33 H 11.052183 12.175087 12.160366 11.019378 9.770321 34 H 6.958674 8.237736 8.685515 7.971891 6.641759 35 H 8.126882 8.982980 8.853381 7.840506 6.847894 36 H 6.263562 7.328278 7.311897 6.226942 4.936418 37 H 2.911911 4.245797 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718250 9.743311 8.659601 7.392038 43 H 8.494888 9.710520 9.964025 9.061181 7.747552 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082505 5.538376 6.120272 0.000000 35 H 9.980174 7.909652 7.018560 4.186001 0.000000 36 H 8.631221 6.871820 4.861304 3.973704 5.112438 37 H 6.624399 9.746578 9.767511 4.957658 7.475119 38 H 4.586959 11.773169 11.262484 6.851215 8.501520 39 H 2.673585 14.054978 13.153430 9.021904 9.904609 40 H 2.673909 13.227814 11.204139 8.587563 8.001057 41 H 4.600791 10.747713 8.889129 6.239865 6.156476 42 H 11.051672 5.193964 2.567905 4.797551 6.237050 43 H 11.325508 4.806539 3.519904 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612561 2.250482 0.000000 39 H 8.327230 4.698245 2.460648 0.000000 40 H 6.549901 6.332840 4.958746 4.300927 0.000000 41 H 4.134318 4.786148 4.295675 4.958125 2.483391 42 H 2.487269 7.485553 8.830615 10.684832 8.928101 43 H 3.236241 6.968636 8.521847 10.577409 9.502990 41 42 43 41 H 0.000000 42 H 6.577464 0.000000 43 H 7.124337 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333198258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000083 -0.000047 0.000033 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000091 -0.000000248 -0.000000966 2 9 -0.000000214 0.000001146 0.000000345 3 9 -0.000000329 0.000001344 0.000000717 4 8 -0.000000036 0.000000932 -0.000001106 5 1 -0.000000081 0.000001347 -0.000000825 6 7 -0.000000337 0.000002819 -0.000000307 7 7 -0.000000201 0.000001863 -0.000000856 8 7 -0.000000176 0.000001872 -0.000000388 9 7 0.000000115 -0.000000628 0.000000093 10 7 0.000000495 -0.000003783 0.000001064 11 6 -0.000000473 0.000002517 -0.000000620 12 6 -0.000000325 0.000002335 -0.000000141 13 6 -0.000000129 0.000001236 -0.000000421 14 6 -0.000000047 0.000000663 -0.000000392 15 6 -0.000000135 0.000000968 0.000000372 16 6 -0.000000183 0.000000931 0.000000013 17 6 -0.000000278 0.000000902 0.000000533 18 6 -0.000000281 0.000001260 0.000001098 19 6 -0.000000367 0.000001079 0.000001076 20 6 -0.000000268 0.000001124 0.000000746 21 6 -0.000000106 0.000000366 -0.000000251 22 6 0.000000137 -0.000000222 -0.000000251 23 6 0.000000248 -0.000000894 -0.000000834 24 6 0.000000236 -0.000001070 -0.000000287 25 6 0.000000270 -0.000001709 -0.000000054 26 6 0.000000400 -0.000002178 -0.000000388 27 6 0.000000405 -0.000002698 -0.000000009 28 6 0.000000396 -0.000002763 0.000000483 29 6 0.000000307 -0.000002255 0.000000753 30 6 0.000000197 -0.000001769 0.000000540 31 6 0.000000447 -0.000003396 0.000000590 32 1 -0.000000319 0.000002871 -0.000000945 33 1 -0.000000380 0.000002127 0.000000297 34 1 -0.000000084 0.000000906 -0.000000410 35 1 -0.000000346 0.000000800 0.000001398 36 1 -0.000000062 0.000000165 0.000000267 37 1 0.000000341 -0.000001110 -0.000001088 38 1 0.000000460 -0.000002028 -0.000000746 39 1 0.000000545 -0.000003025 -0.000000313 40 1 0.000000228 -0.000002441 0.000001202 41 1 0.000000125 -0.000001443 0.000000764 42 1 -0.000000211 0.000001048 0.000000015 43 1 -0.000000075 0.000001040 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003783 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 0.000000191 RMS 0.000000039 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 26 28 51 53 110 DE= -1.46D-11 DEPred=-3.03D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00196 0.00271 0.00569 0.00763 Eigenvalues --- 0.00999 0.01507 0.01518 0.01694 0.01733 Eigenvalues --- 0.01815 0.01906 0.01945 0.01992 0.02080 Eigenvalues --- 0.02102 0.02121 0.02146 0.02153 0.02183 Eigenvalues --- 0.02196 0.02205 0.02226 0.02275 0.02360 Eigenvalues --- 0.02475 0.02524 0.02567 0.02611 0.02785 Eigenvalues --- 0.03040 0.03542 0.04768 0.05219 0.05647 Eigenvalues --- 0.05818 0.06046 0.06720 0.06972 0.07397 Eigenvalues --- 0.07818 0.07988 0.09108 0.10466 0.12190 Eigenvalues --- 0.12907 0.14032 0.15450 0.15761 0.15889 Eigenvalues --- 0.15955 0.15990 0.16004 0.16011 0.16096 Eigenvalues --- 0.16404 0.16845 0.18245 0.19502 0.21152 Eigenvalues --- 0.21952 0.22178 0.22761 0.22921 0.23749 Eigenvalues --- 0.23974 0.24338 0.24448 0.24732 0.24983 Eigenvalues --- 0.25328 0.25659 0.26125 0.27563 0.28514 Eigenvalues --- 0.29535 0.29909 0.31225 0.31770 0.32485 Eigenvalues --- 0.32667 0.33273 0.34320 0.34645 0.34836 Eigenvalues --- 0.35037 0.35122 0.35297 0.35323 0.35379 Eigenvalues --- 0.35419 0.35452 0.35568 0.35772 0.35961 Eigenvalues --- 0.36120 0.36305 0.37919 0.39919 0.41915 Eigenvalues --- 0.42520 0.43819 0.45313 0.45794 0.46284 Eigenvalues --- 0.46443 0.47112 0.48083 0.48811 0.49410 Eigenvalues --- 0.49748 0.50900 0.51620 0.51889 0.52954 Eigenvalues --- 0.54692 0.55454 0.56783 0.58908 0.60265 Eigenvalues --- 0.64340 0.67281 1.29637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.11466699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67439 0.32561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.960456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315363 7.281428 2 9 0 -1.115675 7.945766 3.831361 3 9 0 3.888840 9.618391 3.864476 4 8 0 3.105106 5.629129 4.901141 5 1 0 3.257164 5.388172 3.965637 6 7 0 5.277055 7.434523 0.956564 7 7 0 4.369525 6.034438 2.467816 8 7 0 4.958080 7.079236 3.088886 9 7 0 2.047209 7.544768 8.477738 10 7 0 -0.367735 9.397639 15.460567 11 6 0 4.583855 6.293988 1.190478 12 6 0 5.490517 7.902986 2.173892 13 6 0 4.934248 7.174485 4.540276 14 6 0 3.530664 6.931670 5.060430 15 6 0 2.415896 8.011403 4.920371 16 6 0 1.057798 7.521372 4.582101 17 6 0 0.114229 8.377758 4.147378 18 6 0 0.348386 9.808760 4.259092 19 6 0 1.637478 10.186828 4.202999 20 6 0 2.661760 9.350702 4.358434 21 6 0 3.062551 7.583979 6.292785 22 6 0 2.279402 6.924847 7.358517 23 6 0 0.980518 5.534063 8.859936 24 6 0 1.311182 6.769199 9.346579 25 6 0 0.950139 7.317848 10.667415 26 6 0 0.332396 6.522230 11.641471 27 6 0 -0.010192 7.052497 12.874995 28 6 0 0.268349 8.396468 13.151358 29 6 0 0.890126 9.200397 12.190037 30 6 0 1.227031 8.659673 10.958173 31 6 0 -0.083997 8.951156 14.430560 32 1 0 4.227320 5.638174 0.409546 33 1 0 6.007537 8.813890 2.438664 34 1 0 0.825971 6.470169 4.700502 35 1 0 -0.477062 10.446082 4.570769 36 1 0 3.689881 8.376085 6.689432 37 1 0 0.405207 4.750899 9.331426 38 1 0 0.122436 5.476893 11.442741 39 1 0 -0.487443 6.433550 13.626234 40 1 0 1.104089 10.240007 12.411376 41 1 0 1.708312 9.272537 10.205442 42 1 0 5.317376 8.152139 4.821918 43 1 0 5.576974 6.395840 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124930 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067646 4.278318 0.977931 0.000000 6 N 7.610764 7.028003 3.892605 4.851443 4.161975 7 N 5.593668 5.966561 3.876395 2.772021 1.974455 8 N 5.646378 6.180020 2.862188 2.969948 2.553724 9 N 2.567173 5.635020 5.382722 4.192954 5.145284 10 N 9.353321 11.743329 12.354614 11.737281 12.702327 11 C 6.847361 6.495174 4.322612 4.049414 3.206575 12 C 6.915327 6.811080 2.892414 4.277674 3.810841 13 C 4.690871 6.139951 2.742674 2.421592 2.516691 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672693 3.696247 2.422166 2.480042 2.915577 16 C 3.529948 2.338313 3.595452 2.806035 3.125344 17 C 4.630911 1.341323 3.983327 4.131399 4.341508 18 C 5.560855 2.407732 3.567461 5.047875 5.299877 19 C 5.762683 3.569358 2.346562 4.838796 5.070189 20 C 5.092034 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862825 3.273877 2.399984 3.205474 22 C 1.743887 5.000965 4.696147 2.898166 3.850846 23 C 1.714327 5.957928 7.077760 4.493881 5.399867 24 C 2.543478 6.139346 6.694451 4.927458 5.886307 25 C 3.989183 7.168926 7.759410 6.383226 7.345737 26 C 4.701613 8.069769 9.094842 7.342860 8.292091 27 C 6.077725 9.154634 10.147695 8.678330 9.634430 28 C 6.764320 9.432974 10.042272 9.152674 10.117328 29 C 6.301567 8.687047 8.859005 8.413566 9.368921 30 C 4.985123 7.535872 7.637074 7.028442 7.982463 31 C 8.197999 10.696643 11.307996 10.583765 11.548715 32 H 7.359637 6.751400 5.281405 4.629672 3.694521 33 H 7.416766 7.309814 2.677506 4.962922 4.650993 34 H 2.934856 2.588973 4.471176 2.437634 2.760696 35 H 6.167513 2.684423 4.499447 6.011996 6.316096 36 H 3.746198 5.607772 3.092456 3.329521 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.096997 9.421672 7.191108 8.108112 39 H 6.776183 9.930811 11.161854 9.469992 10.413550 40 H 7.129304 9.154647 9.010591 9.037030 9.975297 41 H 4.921206 7.096768 6.714325 6.584912 7.511484 42 H 5.274714 6.512138 2.259935 3.356486 3.552071 43 H 4.719456 6.961880 3.799332 2.588716 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617659 6.142444 0.000000 10 N 15.687051 14.232509 13.667399 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609449 2.431811 1.454707 4.896500 12.341239 14 C 4.488258 2.868861 2.438500 3.775516 11.377230 15 C 4.922478 3.706762 3.268941 3.606735 10.989357 16 C 5.563649 4.201037 4.199688 4.019386 11.130747 17 C 6.142130 5.140002 5.125374 4.814799 11.369287 18 C 6.390264 5.798598 5.483517 5.080219 11.231869 19 C 5.600093 5.264721 4.682390 5.041999 11.461960 20 C 4.699386 4.181926 3.470504 4.539574 11.508145 21 C 5.779414 4.328931 3.756697 2.409663 9.955121 22 C 7.087361 5.392624 5.042708 1.300335 8.874979 23 C 9.194306 7.252237 7.177296 2.307995 7.766165 24 C 9.303932 7.563776 7.249463 1.377726 6.863549 25 C 10.631860 8.976234 8.576400 2.459623 5.388564 26 C 11.808860 10.034555 9.739298 3.741039 4.831527 27 C 13.044153 11.337007 10.975080 4.879662 3.508947 28 C 13.218376 11.684900 11.179536 5.072717 2.596034 29 C 12.188288 10.800513 10.192081 4.226241 3.509628 30 C 10.859828 9.426202 8.851225 2.840469 4.833159 31 C 14.580453 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179658 33 H 2.152411 3.226342 2.129124 7.332481 14.510507 34 H 5.895694 4.210882 4.476896 4.112626 11.214901 35 H 7.432485 6.882908 6.562956 5.482150 10.940699 36 H 6.022577 4.875168 4.031635 2.566612 9.718056 37 H 10.053610 8.029473 8.069643 3.351218 7.730200 38 H 11.847461 9.944742 9.784572 4.095376 5.635197 39 H 13.955354 12.176194 11.878819 5.845193 3.487826 40 H 12.509881 11.279374 10.571308 4.860792 3.489042 41 H 10.082458 8.799897 8.125081 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126525 43 H 4.146898 2.792813 2.085987 5.114035 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621683 1.516433 0.000000 15 C 4.643455 4.124100 2.680859 1.558252 0.000000 16 C 5.044072 5.059061 3.892164 2.586815 1.482898 17 C 5.750036 5.746697 4.983454 3.820583 2.455484 18 C 6.301525 5.866988 5.296093 4.364250 2.818222 19 C 5.736779 4.917227 4.478466 3.862046 2.419303 20 C 4.803530 3.856160 3.151696 2.664490 1.473073 21 C 5.478320 4.791875 2.596580 1.470828 1.576190 22 C 6.614620 6.176435 3.879821 2.616659 2.672787 23 C 8.507768 8.405657 6.081318 4.784641 4.870082 24 C 8.801034 8.378529 6.032530 4.829448 4.728084 25 C 10.201203 9.648697 7.309960 6.184377 5.971430 26 C 11.284957 10.869579 8.487016 7.328482 7.192481 27 C 12.578098 12.062120 9.691744 8.580191 8.371466 28 C 12.888238 12.166319 9.869883 8.845985 8.515244 29 C 11.961653 11.098199 8.886962 7.934157 7.522614 30 C 10.595877 9.793543 7.559011 6.563237 6.187787 31 C 14.288078 13.505546 11.231966 10.244190 9.878071 32 H 1.080307 3.136552 4.463510 4.877416 5.409345 33 H 3.151943 1.080351 2.873390 4.068330 4.438777 34 H 5.145193 5.494972 4.171292 2.767290 2.225221 35 H 7.367438 6.915516 6.323492 5.352824 3.797247 36 H 5.947505 4.884283 2.758834 2.182964 2.210341 37 H 9.279940 9.328791 7.024323 5.724129 5.842189 38 H 11.210745 10.982431 8.583669 7.380127 7.363763 39 H 13.430770 13.001976 10.606524 9.474508 9.311877 40 H 12.393079 11.380181 9.274792 8.418419 7.924814 41 H 9.920186 8.982569 6.848547 5.939004 5.479334 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899537 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091382 4.136464 4.653194 4.583654 3.877044 23 C 4.717546 5.571827 6.311924 6.615654 6.136516 24 C 4.830136 5.572418 6.004034 6.184098 5.776661 25 C 6.089668 6.658306 6.901692 7.105783 6.845830 26 C 7.166533 7.723471 8.080906 8.394247 8.152841 27 C 8.374517 8.828538 9.053140 9.367089 9.216989 28 C 8.649924 9.005318 9.004075 9.227840 9.162669 29 C 7.792812 8.121767 7.972670 8.082348 8.030895 30 C 6.479094 6.906860 6.853473 6.937798 6.789147 31 C 10.016992 10.301063 10.216712 10.444777 10.447322 32 H 5.567990 6.196307 6.874512 6.464350 5.641592 33 H 5.546606 6.151503 6.027413 4.908691 3.894599 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727721 37 H 5.536920 6.333493 7.163363 7.574205 7.140090 38 H 7.219638 7.850949 8.391718 8.768848 8.464158 39 H 9.239451 9.694878 9.991696 10.363385 10.213686 40 H 8.287984 8.528860 8.198585 8.225861 8.250278 41 H 5.925513 6.327863 6.123398 6.072089 5.924751 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305184 7.330628 9.053267 9.468560 10.898858 33 H 5.003986 6.455418 8.789819 8.599756 9.773830 34 H 2.962808 3.063370 4.266271 4.680905 6.028103 35 H 4.866809 5.269604 6.682022 6.286943 6.999417 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734003 4.039338 2.676203 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344293 43 H 3.083855 4.111744 6.089263 6.130086 7.404839 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920911 13.241761 13.624809 12.751716 11.375619 33 H 11.052175 12.175080 12.160359 11.019372 9.770315 34 H 6.958690 8.237754 8.685536 7.971912 6.641778 35 H 8.126909 8.983015 8.853421 7.840547 6.847928 36 H 6.263559 7.328275 7.311893 6.226939 4.936416 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603076 9.718242 9.743302 8.659593 7.392032 43 H 8.494873 9.710502 9.964006 9.061164 7.747537 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451067 4.167933 0.000000 34 H 10.082528 5.538384 6.120259 0.000000 35 H 9.980220 7.909675 7.018543 4.186002 0.000000 36 H 8.631218 6.871824 4.861299 3.973706 5.112439 37 H 6.624398 9.746577 9.767506 4.957660 7.475117 38 H 4.586958 11.773167 11.262476 6.851229 8.501543 39 H 2.673584 14.054979 13.153422 9.021922 9.904644 40 H 2.673909 13.227826 11.204133 8.587585 8.001102 41 H 4.600791 10.747724 8.889124 6.239884 6.156509 42 H 11.051663 5.193965 2.567905 4.797550 6.237048 43 H 11.325487 4.806534 3.519911 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612558 2.250483 0.000000 39 H 8.327226 4.698245 2.460648 0.000000 40 H 6.549899 6.332839 4.958746 4.300927 0.000000 41 H 4.134316 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830608 10.684823 8.928094 43 H 3.236236 6.968635 8.521833 10.577391 9.502972 41 42 43 41 H 0.000000 42 H 6.577459 0.000000 43 H 7.124324 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326577753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000024 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2818 1254. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000214 -0.000000210 -0.000000907 2 9 -0.000000206 0.000001146 0.000000445 3 9 -0.000000311 0.000001422 0.000000737 4 8 -0.000000012 0.000000920 -0.000000781 5 1 -0.000000100 0.000001346 -0.000001117 6 7 -0.000000392 0.000002710 -0.000000269 7 7 -0.000000315 0.000002138 -0.000000759 8 7 -0.000000145 0.000001726 -0.000000447 9 7 0.000000010 -0.000000665 -0.000000045 10 7 0.000000454 -0.000003801 0.000000873 11 6 -0.000000270 0.000002723 -0.000000755 12 6 -0.000000394 0.000002083 -0.000000160 13 6 -0.000000146 0.000001154 -0.000000406 14 6 -0.000000120 0.000000808 -0.000000338 15 6 -0.000000108 0.000000945 0.000000064 16 6 -0.000000151 0.000000906 0.000000034 17 6 -0.000000294 0.000001118 0.000000431 18 6 -0.000000319 0.000000946 0.000001049 19 6 -0.000000237 0.000001182 0.000001220 20 6 -0.000000412 0.000001077 0.000000732 21 6 0.000000024 0.000000287 -0.000000036 22 6 0.000000012 -0.000000200 -0.000000282 23 6 0.000000257 -0.000000877 -0.000000792 24 6 0.000000248 -0.000001081 -0.000000279 25 6 0.000000279 -0.000001662 -0.000000023 26 6 0.000000425 -0.000002095 -0.000000346 27 6 0.000000418 -0.000002821 -0.000000154 28 6 0.000000393 -0.000002833 0.000000404 29 6 0.000000326 -0.000002278 0.000000658 30 6 0.000000229 -0.000001846 0.000000481 31 6 0.000000405 -0.000003234 0.000001044 32 1 -0.000000379 0.000002918 -0.000000983 33 1 -0.000000342 0.000002097 0.000000247 34 1 -0.000000093 0.000000843 -0.000000379 35 1 -0.000000332 0.000000844 0.000001415 36 1 -0.000000055 0.000000193 0.000000236 37 1 0.000000353 -0.000001145 -0.000001086 38 1 0.000000448 -0.000002059 -0.000000756 39 1 0.000000519 -0.000003013 -0.000000279 40 1 0.000000219 -0.000002382 0.000001235 41 1 0.000000141 -0.000001446 0.000000763 42 1 -0.000000180 0.000001094 0.000000032 43 1 -0.000000057 0.000001024 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 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 0.000000266 RMS 0.000000061 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 26 27 28 51 53 111 DE= 2.36D-11 DEPred=-6.96D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00192 0.00256 0.00582 0.00814 Eigenvalues --- 0.00919 0.01516 0.01538 0.01699 0.01732 Eigenvalues --- 0.01820 0.01897 0.01949 0.02000 0.02081 Eigenvalues --- 0.02099 0.02114 0.02146 0.02155 0.02186 Eigenvalues --- 0.02198 0.02206 0.02231 0.02275 0.02363 Eigenvalues --- 0.02477 0.02523 0.02572 0.02616 0.02761 Eigenvalues --- 0.03104 0.03623 0.04703 0.05255 0.05675 Eigenvalues --- 0.05885 0.06060 0.06667 0.06950 0.07408 Eigenvalues --- 0.07837 0.08014 0.09112 0.10330 0.12202 Eigenvalues --- 0.12903 0.14105 0.15379 0.15791 0.15882 Eigenvalues --- 0.15963 0.15991 0.16005 0.16012 0.16096 Eigenvalues --- 0.16428 0.16858 0.18250 0.19460 0.21163 Eigenvalues --- 0.21974 0.22192 0.22776 0.23022 0.23770 Eigenvalues --- 0.23975 0.24327 0.24427 0.24731 0.24981 Eigenvalues --- 0.25331 0.25651 0.26146 0.27540 0.28415 Eigenvalues --- 0.29493 0.29547 0.31177 0.31788 0.32416 Eigenvalues --- 0.32529 0.33281 0.34312 0.34631 0.34825 Eigenvalues --- 0.35057 0.35119 0.35294 0.35329 0.35384 Eigenvalues --- 0.35429 0.35457 0.35571 0.35780 0.35968 Eigenvalues --- 0.36107 0.36267 0.38070 0.39940 0.41977 Eigenvalues --- 0.42520 0.43742 0.45401 0.45794 0.46318 Eigenvalues --- 0.46367 0.47107 0.48129 0.48883 0.49279 Eigenvalues --- 0.49792 0.51055 0.51642 0.51940 0.53144 Eigenvalues --- 0.54735 0.55367 0.56815 0.58894 0.60188 Eigenvalues --- 0.64338 0.67484 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.36651901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.72516599D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99910 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 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A44 2.18356 -0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00001 -0.00001 2.13116 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 0.00000 0.00000 0.00000 0.00000 2.07924 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 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0.00000 0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 -0.00001 -0.00001 0.07397 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00001 -0.00001 -2.39359 D46 0.19909 0.00000 0.00000 -0.00000 -0.00000 0.19908 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27820 -0.00000 0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 0.00000 0.00000 0.07752 D54 3.07447 -0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03915 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 -0.00000 3.12912 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.069949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612573 5.315324 7.281454 2 9 0 -1.115674 7.945787 3.831449 3 9 0 3.888854 9.618377 3.864480 4 8 0 3.105115 5.629113 4.901135 5 1 0 3.257135 5.388174 3.965621 6 7 0 5.277037 7.434543 0.956540 7 7 0 4.369448 6.034480 2.467779 8 7 0 4.958064 7.079237 3.088859 9 7 0 2.047231 7.544755 8.477738 10 7 0 -0.367837 9.397686 15.460509 11 6 0 4.583778 6.294041 1.190443 12 6 0 5.490537 7.902973 2.173874 13 6 0 4.934258 7.174463 4.540252 14 6 0 3.530681 6.931651 5.060427 15 6 0 2.415918 8.011392 4.920391 16 6 0 1.057811 7.521372 4.582143 17 6 0 0.114240 8.377768 4.147445 18 6 0 0.348409 9.808767 4.259163 19 6 0 1.637502 10.186827 4.203047 20 6 0 2.661781 9.350692 4.358458 21 6 0 3.062590 7.583955 6.292793 22 6 0 2.279445 6.924822 7.358528 23 6 0 0.980580 5.534033 8.859956 24 6 0 1.311214 6.769183 9.346584 25 6 0 0.950145 7.317845 10.667409 26 6 0 0.332411 6.522228 11.641470 27 6 0 -0.010205 7.052507 12.874982 28 6 0 0.268301 8.396489 13.151326 29 6 0 0.890070 9.200417 12.189998 30 6 0 1.227002 8.659681 10.958147 31 6 0 -0.084074 8.951190 14.430514 32 1 0 4.227199 5.638259 0.409505 33 1 0 6.007607 8.813845 2.438656 34 1 0 0.825978 6.470170 4.700545 35 1 0 -0.477029 10.446092 4.570860 36 1 0 3.689930 8.376054 6.689437 37 1 0 0.405280 4.750864 9.331453 38 1 0 0.122478 5.476882 11.442755 39 1 0 -0.487449 6.433561 13.626226 40 1 0 1.104006 10.240036 12.411324 41 1 0 1.708277 9.272544 10.205412 42 1 0 5.317397 8.152112 4.821901 43 1 0 5.576986 6.395809 4.960011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124958 0.000000 3 F 5.947557 5.276736 0.000000 4 O 2.827025 4.932166 4.195608 0.000000 5 H 3.701978 5.067627 4.278308 0.977930 0.000000 6 N 7.610777 7.028031 3.892595 4.851458 4.161995 7 N 5.593658 5.966510 3.876346 2.772017 1.974457 8 N 5.646375 6.180019 2.862172 2.969953 2.553736 9 N 2.567174 5.634961 5.382716 4.192958 5.145280 10 N 9.353321 11.743180 12.354595 11.737287 12.702324 11 C 6.847362 6.495147 4.322569 4.049421 3.206586 12 C 6.915339 6.811124 2.892429 4.277689 3.810860 13 C 4.690862 6.139953 2.742672 2.421592 2.516699 14 C 3.350316 4.911972 2.962612 1.379523 1.912001 15 C 3.672706 3.696247 2.422166 2.480044 2.915563 16 C 3.529970 2.338312 3.595452 2.806039 3.125326 17 C 4.630937 1.341323 3.983327 4.131403 4.341489 18 C 5.560880 2.407732 3.567461 5.047877 5.299859 19 C 5.762704 3.569359 2.346561 4.838799 5.070174 20 C 5.092047 4.064562 1.349584 3.786977 4.026205 21 C 2.868220 4.862821 3.273880 2.399985 3.205469 22 C 1.743887 5.000948 4.696148 2.898167 3.850842 23 C 1.714327 5.957912 7.077761 4.493880 5.399860 24 C 2.543478 6.139291 6.694446 4.927460 5.886303 25 C 3.989183 7.168839 7.759401 6.383230 7.345733 26 C 4.701613 8.069690 9.094834 7.342865 8.292090 27 C 6.077726 9.154534 10.147684 8.678335 9.634429 28 C 6.764320 9.432848 10.042257 9.152679 10.117325 29 C 6.301568 8.686912 8.858987 8.413570 9.368915 30 C 4.985123 7.535755 7.637059 7.028446 7.982457 31 C 8.197999 10.696505 11.307979 10.583770 11.548712 32 H 7.359637 6.751346 5.281351 4.629676 3.694527 33 H 7.416783 7.309893 2.677566 4.962940 4.651015 34 H 2.934876 2.588974 4.471176 2.437638 2.760680 35 H 6.167539 2.684422 4.499447 6.011998 6.316078 36 H 3.746193 5.607767 3.092462 3.329522 4.066192 37 H 2.445131 6.539945 8.106526 5.261953 6.109942 38 H 4.422998 8.096943 9.421668 7.191112 8.108112 39 H 6.776184 9.930717 11.161844 9.469998 10.413550 40 H 7.129305 9.154496 9.010570 9.037034 9.975291 41 H 4.921206 7.096645 6.714308 6.584914 7.511476 42 H 5.274703 6.512140 2.259939 3.356485 3.552077 43 H 4.719440 6.961880 3.799332 2.588712 2.717691 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186099 6.617645 6.142448 0.000000 10 N 15.687053 14.232499 13.667411 7.617414 0.000000 11 C 1.355014 1.320946 2.088207 7.816843 15.420307 12 C 1.321707 2.198746 1.341367 7.191896 14.597581 13 C 3.609450 2.431813 1.454708 4.896513 12.341270 14 C 4.488268 2.868844 2.438500 3.775518 11.377235 15 C 4.922486 3.706718 3.268933 3.606716 10.989322 16 C 5.563668 4.200990 4.199685 4.019348 11.130672 17 C 6.142151 5.139948 5.125370 4.814749 11.369171 18 C 6.390277 5.798539 5.483509 5.080169 11.231747 19 C 5.600098 5.264662 4.682378 5.041964 11.461875 20 C 4.699387 4.181872 3.470491 4.539554 11.508099 21 C 5.779420 4.328912 3.756694 2.409663 9.955122 22 C 7.087370 5.392609 5.042709 1.300335 8.874979 23 C 9.194317 7.252227 7.177297 2.307994 7.766166 24 C 9.303940 7.563765 7.249467 1.377726 6.863549 25 C 10.631866 8.976223 8.576407 2.459623 5.388564 26 C 11.808869 10.034549 9.739306 3.741039 4.831527 27 C 13.044161 11.337001 10.975090 4.879662 3.508948 28 C 13.218380 11.684890 11.179546 5.072718 2.596034 29 C 12.188288 10.800498 10.192090 4.226241 3.509627 30 C 10.859829 9.426186 8.851232 2.840469 4.833159 31 C 14.580456 13.093818 12.552311 6.477350 1.157915 32 H 2.151289 2.100886 3.128821 8.572244 16.179628 33 H 2.152411 3.226342 2.129124 7.332508 14.510541 34 H 5.895719 4.210848 4.476899 4.112588 11.214828 35 H 7.432497 6.882848 6.562947 5.482092 10.940545 36 H 6.022579 4.875152 4.031632 2.566620 9.718071 37 H 10.053622 8.029465 8.069643 3.351218 7.730199 38 H 11.847473 9.944740 9.784580 4.095376 5.635197 39 H 13.955364 12.176191 11.878830 5.845193 3.487827 40 H 12.509878 11.279356 10.571317 4.860793 3.489041 41 H 10.082456 8.799877 8.125086 2.466779 5.651722 42 H 3.931609 3.305278 2.069689 4.942470 12.126554 43 H 4.146893 2.792835 2.085989 5.114063 12.434332 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537699 0.000000 14 C 4.061076 3.621697 1.516433 0.000000 15 C 4.643428 4.124123 2.680857 1.558252 0.000000 16 C 5.044048 5.059095 3.892165 2.586815 1.482898 17 C 5.750005 5.746737 4.983455 3.820584 2.455484 18 C 6.301484 5.867023 5.296091 4.364250 2.818222 19 C 5.736734 4.917257 4.478465 3.862046 2.419304 20 C 4.803489 3.856184 3.151694 2.664491 1.473072 21 C 5.478309 4.791888 2.596580 1.470828 1.576190 22 C 6.614613 6.176449 3.879824 2.616659 2.672783 23 C 8.507766 8.405669 6.081318 4.784639 4.870080 24 C 8.801027 8.378544 6.032540 4.829449 4.728070 25 C 10.201193 9.648713 7.309977 6.184380 5.971408 26 C 11.284953 10.869595 8.487032 7.328485 7.192463 27 C 12.578092 12.062137 9.691765 8.580195 8.371443 28 C 12.888225 12.166337 9.869909 8.845989 8.515213 29 C 11.961635 11.098216 8.886989 7.934161 7.522579 30 C 10.595860 9.793559 7.559034 6.563241 6.187754 31 C 14.288064 13.505565 11.231995 10.244195 9.878038 32 H 1.080307 3.136551 4.463511 4.877405 5.409306 33 H 3.151942 1.080351 2.873387 4.068353 4.438825 34 H 5.145182 5.495006 4.171293 2.767290 2.225221 35 H 7.367396 6.915551 6.323490 5.352823 3.797246 36 H 5.947494 4.884291 2.758835 2.182965 2.210341 37 H 9.279940 9.328803 7.024321 5.724127 5.842190 38 H 11.210747 10.982447 8.583680 7.380130 7.363753 39 H 13.430767 13.001994 10.606544 9.474512 9.311856 40 H 12.393057 11.380197 9.274823 8.418423 7.924774 41 H 9.920164 8.982584 6.848572 5.939007 5.479298 42 H 4.144649 2.665351 1.087161 2.176873 2.906559 43 H 3.899547 3.168845 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636168 3.731679 4.056134 3.629444 2.650220 22 C 3.091370 4.136450 4.653182 4.583647 3.877041 23 C 4.717538 5.571816 6.311917 6.615651 6.136515 24 C 4.830103 5.572373 6.003992 6.184071 5.776645 25 C 6.089620 6.658236 6.901623 7.105736 6.845804 26 C 7.166491 7.723409 8.080845 8.394206 8.152819 27 C 8.374465 8.828460 9.053061 9.367035 9.216960 28 C 8.649858 9.005219 9.003972 9.227769 9.162630 29 C 7.792739 8.121658 7.972555 8.082268 8.030851 30 C 6.479028 6.906764 6.853373 6.937728 6.789108 31 C 10.016920 10.300954 10.216598 10.444698 10.447279 32 H 5.567948 6.196252 6.874447 6.464284 5.641535 33 H 5.546666 6.151577 6.027491 4.908765 3.894663 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478393 4.387173 4.373175 3.697769 2.727723 37 H 5.536918 6.333489 7.163362 7.574208 7.140091 38 H 7.219611 7.850909 8.391679 8.768823 8.464145 39 H 9.239404 9.694806 9.991624 10.363335 10.213659 40 H 8.287903 8.528738 8.198454 8.225767 8.250227 41 H 5.925441 6.327760 6.123288 6.072010 5.924707 42 H 4.312702 5.251539 5.268020 4.250257 2.950199 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889379 2.423970 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489208 5.518315 4.953760 3.764740 2.421976 30 C 5.127582 4.132146 3.772639 2.485601 1.400608 31 C 8.831384 7.726926 6.621296 5.705640 4.230649 32 H 6.305167 7.330614 9.053261 9.468545 10.898838 33 H 5.004011 6.455442 8.789838 8.599780 9.773858 34 H 2.962803 3.063356 4.266258 4.680870 6.028054 35 H 4.866805 5.269590 6.682013 6.286892 6.999333 36 H 1.085497 2.131484 4.486514 3.911618 4.944743 37 H 4.931648 3.482962 1.080108 2.212364 2.944664 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951779 6.156545 5.896940 4.634909 3.406481 41 H 4.471474 3.734003 4.039338 2.676202 2.146871 42 H 2.751451 4.143654 6.478287 6.199577 7.344307 43 H 3.083858 4.111753 6.089267 6.130109 7.404876 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920899 13.241744 13.624783 12.751683 11.375589 33 H 11.052201 12.175108 12.160391 11.019405 9.770347 34 H 6.958647 8.237702 8.685471 7.971842 6.641714 35 H 8.126834 8.982916 8.853292 7.840404 6.847805 36 H 6.263565 7.328283 7.311906 6.226955 4.936430 37 H 2.911910 4.245795 5.282118 5.310821 4.312796 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603089 9.718260 9.743326 8.659620 7.392055 43 H 8.494907 9.710546 9.964060 9.061220 7.747587 31 32 33 34 35 31 C 0.000000 32 H 15.038328 0.000000 33 H 13.451100 4.167932 0.000000 34 H 10.082458 5.538357 6.120312 0.000000 35 H 9.980076 7.909608 7.018621 4.186001 0.000000 36 H 8.631232 6.871807 4.861319 3.973702 5.112433 37 H 6.624397 9.746574 9.767524 4.957652 7.475115 38 H 4.586958 11.773164 11.262498 6.851200 8.501494 39 H 2.673584 14.054968 13.153449 9.021874 9.904553 40 H 2.673909 13.227787 11.204169 8.587509 8.000938 41 H 4.600792 10.747687 8.889158 6.239816 6.156375 42 H 11.051691 5.193961 2.567905 4.797551 6.237047 43 H 11.325546 4.806549 3.519881 4.758668 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559782 0.000000 38 H 6.612560 2.250483 0.000000 39 H 8.327233 4.698244 2.460648 0.000000 40 H 6.549917 6.332837 4.958746 4.300927 0.000000 41 H 4.134334 4.786146 4.295675 4.958125 2.483391 42 H 2.487266 7.485549 8.830614 10.684839 8.928125 43 H 3.236242 6.968636 8.521857 10.577432 9.503035 41 42 43 41 H 0.000000 42 H 6.577484 0.000000 43 H 7.124376 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270228 0.0637335 0.0618232 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7346319670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000057 -0.000030 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2105 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3423 2680. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 0.000000087 -0.000000779 2 9 -0.000000388 0.000001105 0.000000380 3 9 -0.000000344 0.000001442 0.000000744 4 8 -0.000000297 0.000001279 -0.000000493 5 1 0.000000048 0.000001155 -0.000001587 6 7 -0.000000757 0.000002261 0.000000207 7 7 -0.000000132 0.000002212 -0.000001044 8 7 0.000000099 0.000001794 -0.000000096 9 7 0.000000258 -0.000000962 -0.000000065 10 7 0.000000624 -0.000004007 0.000000819 11 6 -0.000000283 0.000002330 -0.000001351 12 6 -0.000000468 0.000002617 0.000000072 13 6 -0.000000278 0.000001261 -0.000000393 14 6 0.000000075 0.000000890 -0.000000405 15 6 -0.000000485 0.000000664 0.000000279 16 6 -0.000000054 0.000000804 0.000000047 17 6 0.000000044 0.000001258 0.000000453 18 6 -0.000000363 0.000000820 0.000001007 19 6 -0.000000444 0.000000991 0.000001315 20 6 0.000000021 0.000001308 0.000000589 21 6 -0.000000037 0.000000430 -0.000000023 22 6 -0.000000011 -0.000000122 -0.000000493 23 6 0.000000026 -0.000000812 -0.000000643 24 6 0.000000176 -0.000001140 -0.000000268 25 6 0.000000262 -0.000001744 0.000000001 26 6 0.000000384 -0.000001942 -0.000000209 27 6 0.000000587 -0.000002716 -0.000000358 28 6 0.000000466 -0.000002807 0.000000548 29 6 0.000000236 -0.000002571 0.000000761 30 6 0.000000181 -0.000001772 0.000000562 31 6 0.000000266 -0.000002983 0.000000847 32 1 -0.000000311 0.000002864 -0.000001056 33 1 -0.000000364 0.000002186 0.000000200 34 1 -0.000000105 0.000000830 -0.000000364 35 1 -0.000000348 0.000000952 0.000001386 36 1 -0.000000029 0.000000230 0.000000237 37 1 0.000000290 -0.000001222 -0.000001054 38 1 0.000000396 -0.000002158 -0.000000801 39 1 0.000000506 -0.000003049 -0.000000262 40 1 0.000000257 -0.000002360 0.000001234 41 1 0.000000151 -0.000001416 0.000000729 42 1 -0.000000108 0.000001068 0.000000025 43 1 -0.000000048 0.000000945 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004007 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000605 RMS 0.000000116 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 26 27 28 29 51 53 112 DE= -1.27D-11 DEPred=-4.07D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00209 0.00284 0.00560 0.00772 Eigenvalues --- 0.01009 0.01514 0.01549 0.01694 0.01741 Eigenvalues --- 0.01817 0.01905 0.01952 0.01995 0.02081 Eigenvalues --- 0.02102 0.02124 0.02147 0.02152 0.02184 Eigenvalues --- 0.02195 0.02205 0.02232 0.02277 0.02364 Eigenvalues --- 0.02493 0.02530 0.02576 0.02621 0.02805 Eigenvalues --- 0.03053 0.03611 0.04742 0.05248 0.05718 Eigenvalues --- 0.05859 0.06052 0.06703 0.06930 0.07421 Eigenvalues --- 0.07821 0.07992 0.09131 0.10531 0.12170 Eigenvalues --- 0.12888 0.14107 0.15422 0.15741 0.15885 Eigenvalues --- 0.15958 0.15991 0.16004 0.16010 0.16095 Eigenvalues --- 0.16447 0.16888 0.18260 0.19464 0.21199 Eigenvalues --- 0.21954 0.22182 0.22718 0.22884 0.23782 Eigenvalues --- 0.23947 0.24327 0.24410 0.24744 0.24986 Eigenvalues --- 0.25338 0.25650 0.26238 0.27508 0.28588 Eigenvalues --- 0.29331 0.29708 0.31313 0.31772 0.32409 Eigenvalues --- 0.32651 0.33268 0.34307 0.34642 0.34828 Eigenvalues --- 0.35001 0.35120 0.35295 0.35341 0.35380 Eigenvalues --- 0.35424 0.35451 0.35577 0.35773 0.35965 Eigenvalues --- 0.36125 0.36230 0.37976 0.39944 0.41953 Eigenvalues --- 0.42521 0.43828 0.45465 0.45781 0.46306 Eigenvalues --- 0.46368 0.47267 0.48029 0.48869 0.49483 Eigenvalues --- 0.50011 0.51142 0.51748 0.52141 0.53202 Eigenvalues --- 0.55039 0.55484 0.56771 0.58923 0.60239 Eigenvalues --- 0.64333 0.67051 1.29583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.47601245D-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: 0.48967 0.51033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 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-0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.804530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612543 5.315340 7.281444 2 9 0 -1.115673 7.945774 3.831408 3 9 0 3.888848 9.618386 3.864483 4 8 0 3.105112 5.629122 4.901136 5 1 0 3.257151 5.388174 3.965627 6 7 0 5.277037 7.434537 0.956550 7 7 0 4.369487 6.034458 2.467796 8 7 0 4.958072 7.079237 3.088871 9 7 0 2.047222 7.544760 8.477738 10 7 0 -0.367793 9.397666 15.460534 11 6 0 4.583813 6.294016 1.190458 12 6 0 5.490520 7.902983 2.173881 13 6 0 4.934255 7.174473 4.540262 14 6 0 3.530674 6.931660 5.060429 15 6 0 2.415908 8.011397 4.920383 16 6 0 1.057806 7.521370 4.582124 17 6 0 0.114236 8.377761 4.147413 18 6 0 0.348398 9.808762 4.259129 19 6 0 1.637490 10.186827 4.203027 20 6 0 2.661771 9.350697 4.358449 21 6 0 3.062573 7.583966 6.292790 22 6 0 2.279427 6.924833 7.358523 23 6 0 0.980555 5.534046 8.859949 24 6 0 1.311201 6.769189 9.346583 25 6 0 0.950143 7.317846 10.667412 26 6 0 0.332398 6.522231 11.641468 27 6 0 -0.010206 7.052505 12.874985 28 6 0 0.268322 8.396480 13.151340 29 6 0 0.890102 9.200406 12.190018 30 6 0 1.227023 8.659675 10.958161 31 6 0 -0.084041 8.951177 14.430534 32 1 0 4.227256 5.638218 0.409523 33 1 0 6.007563 8.813873 2.438657 34 1 0 0.825977 6.470168 4.700526 35 1 0 -0.477046 10.446085 4.570815 36 1 0 3.689908 8.376068 6.689435 37 1 0 0.405251 4.750877 9.331443 38 1 0 0.122446 5.476891 11.442745 39 1 0 -0.487460 6.433560 13.626225 40 1 0 1.104056 10.240020 12.411351 41 1 0 1.708306 9.272536 10.205430 42 1 0 5.317390 8.152124 4.821908 43 1 0 5.576981 6.395823 4.960031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124948 0.000000 3 F 5.947553 5.276737 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701984 5.067635 4.278313 0.977931 0.000000 6 N 7.610769 7.028009 3.892601 4.851448 4.161981 7 N 5.593664 5.966536 3.876375 2.772019 1.974455 8 N 5.646376 6.180018 2.862183 2.969950 2.553728 9 N 2.567173 5.634989 5.382716 4.192956 5.145283 10 N 9.353321 11.743248 12.354599 11.737285 12.702328 11 C 6.847362 6.495157 4.322595 4.049417 3.206578 12 C 6.915332 6.811095 2.892421 4.277680 3.810848 13 C 4.690866 6.139951 2.742674 2.421592 2.516694 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672701 3.696246 2.422166 2.480042 2.915570 16 C 3.529962 2.338312 3.595453 2.806035 3.125334 17 C 4.630928 1.341323 3.983327 4.131399 4.341496 18 C 5.560871 2.407731 3.567461 5.047874 5.299866 19 C 5.762696 3.569359 2.346562 4.838797 5.070181 20 C 5.092042 4.064562 1.349584 3.786976 4.026211 21 C 2.868220 4.862823 3.273877 2.399984 3.205472 22 C 1.743887 5.000956 4.696146 2.898167 3.850845 23 C 1.714327 5.957921 7.077760 4.493882 5.399866 24 C 2.543478 6.139317 6.694446 4.927460 5.886307 25 C 3.989183 7.168880 7.759402 6.383229 7.345736 26 C 4.701613 8.069723 9.094834 7.342865 8.292093 27 C 6.077726 9.154576 10.147685 8.678334 9.634432 28 C 6.764320 9.432906 10.042259 9.152678 10.117328 29 C 6.301567 8.686978 8.858990 8.413568 9.368918 30 C 4.985123 7.535814 7.637062 7.028444 7.982460 31 C 8.197999 10.696568 11.307982 10.583769 11.548715 32 H 7.359638 6.751370 5.281383 4.629674 3.694523 33 H 7.416773 7.309845 2.677531 4.962929 4.651002 34 H 2.934868 2.588974 4.471177 2.437634 2.760687 35 H 6.167530 2.684421 4.499447 6.011996 6.316086 36 H 3.746195 5.607770 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106525 5.261956 6.109947 38 H 4.422997 8.096960 9.421667 7.191113 8.108115 39 H 6.776183 9.930754 11.161845 9.469997 10.413553 40 H 7.129304 9.154572 9.010575 9.037031 9.975294 41 H 4.921205 7.096711 6.714312 6.584912 7.511480 42 H 5.274709 6.512140 2.259937 3.356485 3.552073 43 H 4.719446 6.961879 3.799333 2.588714 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617653 6.142447 0.000000 10 N 15.687050 14.232506 13.667406 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420315 12 C 1.321707 2.198746 1.341367 7.191888 14.597571 13 C 3.609449 2.431812 1.454708 4.896508 12.341257 14 C 4.488261 2.868854 2.438500 3.775517 11.377233 15 C 4.922479 3.706742 3.268938 3.606724 10.989337 16 C 5.563653 4.201014 4.199685 4.019365 11.130706 17 C 6.142133 5.139975 5.125370 4.814773 11.369224 18 C 6.390263 5.798569 5.483512 5.080193 11.231803 19 C 5.600091 5.264694 4.682384 5.041980 11.461911 20 C 4.699383 4.181902 3.470498 4.539562 11.508117 21 C 5.779415 4.328923 3.756696 2.409663 9.955122 22 C 7.087364 5.392618 5.042709 1.300335 8.874979 23 C 9.194310 7.252233 7.177297 2.307994 7.766166 24 C 9.303934 7.563772 7.249466 1.377726 6.863549 25 C 10.631861 8.976229 8.576404 2.459623 5.388564 26 C 11.808863 10.034554 9.739304 3.741039 4.831527 27 C 13.044155 11.337006 10.975087 4.879662 3.508948 28 C 13.218376 11.684896 11.179542 5.072718 2.596034 29 C 12.188285 10.800506 10.192086 4.226240 3.509628 30 C 10.859825 9.426195 8.851228 2.840468 4.833159 31 C 14.580453 13.093825 12.552306 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572254 16.179643 33 H 2.152411 3.226342 2.129124 7.332493 14.510522 34 H 5.895702 4.210866 4.476897 4.112605 11.214861 35 H 7.432483 6.882879 6.562951 5.482122 10.940617 36 H 6.022577 4.875161 4.031634 2.566616 9.718064 37 H 10.053614 8.029470 8.069643 3.351218 7.730201 38 H 11.847467 9.944744 9.784579 4.095377 5.635197 39 H 13.955358 12.176195 11.878827 5.845193 3.487826 40 H 12.509875 11.279365 10.571312 4.860792 3.489042 41 H 10.082453 8.799887 8.125082 2.466778 5.651722 42 H 3.931610 3.305279 2.069690 4.942467 12.126542 43 H 4.146897 2.792823 2.085988 5.114051 12.434306 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061079 3.621688 1.516433 0.000000 15 C 4.643441 4.124108 2.680858 1.558252 0.000000 16 C 5.044058 5.059073 3.892164 2.586815 1.482898 17 C 5.750017 5.746710 4.983454 3.820583 2.455483 18 C 6.301502 5.866999 5.296092 4.364250 2.818222 19 C 5.736756 4.917237 4.478466 3.862046 2.419304 20 C 4.803511 3.856169 3.151696 2.664491 1.473072 21 C 5.478315 4.791880 2.596580 1.470828 1.576191 22 C 6.614617 6.176440 3.879823 2.616659 2.672785 23 C 8.507767 8.405662 6.081319 4.784641 4.870081 24 C 8.801031 8.378535 6.032536 4.829449 4.728077 25 C 10.201198 9.648704 7.309970 6.184379 5.971418 26 C 11.284956 10.869587 8.487028 7.328485 7.192470 27 C 12.578095 12.062128 9.691758 8.580194 8.371452 28 C 12.888232 12.166327 9.869898 8.845987 8.515226 29 C 11.961644 11.098205 8.886975 7.934158 7.522594 30 C 10.595868 9.793548 7.559023 6.563238 6.187769 31 C 14.288071 13.505554 11.231983 10.244193 9.878052 32 H 1.080307 3.136551 4.463511 4.877411 5.409326 33 H 3.151943 1.080351 2.873389 4.068340 4.438796 34 H 5.145186 5.494985 4.171292 2.767290 2.225221 35 H 7.367414 6.915526 6.323492 5.352824 3.797247 36 H 5.947500 4.884286 2.758835 2.182964 2.210341 37 H 9.279940 9.328796 7.024322 5.724128 5.842190 38 H 11.210748 10.982440 8.583679 7.380131 7.363756 39 H 13.430769 13.001985 10.606538 9.474511 9.311863 40 H 12.393067 11.380185 9.274807 8.418419 7.924792 41 H 9.920173 8.982572 6.848557 5.939004 5.479315 42 H 4.144651 2.665351 1.087160 2.176873 2.906561 43 H 3.899542 3.168855 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056137 3.629444 2.650219 22 C 3.091376 4.136457 4.653189 4.583651 3.877042 23 C 4.717543 5.571823 6.311922 6.615653 6.136515 24 C 4.830119 5.572395 6.004013 6.184083 5.776652 25 C 6.089642 6.658269 6.901655 7.105757 6.845814 26 C 7.166508 7.723435 8.080871 8.394221 8.152826 27 C 8.374486 8.828493 9.053094 9.367056 9.216970 28 C 8.649888 9.005265 9.004019 9.227799 9.162645 29 C 7.792774 8.121712 7.972611 8.082305 8.030870 30 C 6.479060 6.906813 6.853423 6.937761 6.789125 31 C 10.016953 10.301004 10.216650 10.444731 10.447296 32 H 5.567968 6.196277 6.874477 6.464317 5.641565 33 H 5.546630 6.151532 6.027443 4.908721 3.894625 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373178 3.697769 2.727721 37 H 5.536921 6.333494 7.163365 7.574208 7.140091 38 H 7.219620 7.850922 8.391692 8.768830 8.464148 39 H 9.239422 9.694834 9.991652 10.363353 10.213668 40 H 8.287943 8.528800 8.198520 8.225812 8.250249 41 H 5.925479 6.327815 6.123347 6.072050 5.924727 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485600 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305176 7.330622 9.053265 9.468553 10.898848 33 H 5.003996 6.455428 8.789827 8.599767 9.773843 34 H 2.962805 3.063362 4.266265 4.680886 6.028076 35 H 4.866809 5.269599 6.682020 6.286919 6.999374 36 H 1.085497 2.131483 4.486515 3.911616 4.944739 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228331 6.868849 5.067700 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199575 7.344302 43 H 3.083857 4.111749 6.089265 6.130099 7.404860 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920905 13.241753 13.624796 12.751699 11.375604 33 H 11.052188 12.175093 12.160373 11.019385 9.770327 34 H 6.958664 8.237724 8.685500 7.971875 6.641745 35 H 8.126867 8.982959 8.853353 7.840476 6.847869 36 H 6.263563 7.328280 7.311900 6.226946 4.936422 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603086 9.718255 9.743317 8.659608 7.392044 43 H 8.494895 9.710529 9.964037 9.061193 7.747563 31 32 33 34 35 31 C 0.000000 32 H 15.038341 0.000000 33 H 13.451082 4.167932 0.000000 34 H 10.082489 5.538370 6.120281 0.000000 35 H 9.980143 7.909639 7.018573 4.186001 0.000000 36 H 8.631225 6.871816 4.861308 3.973703 5.112438 37 H 6.624399 9.746576 9.767514 4.957657 7.475120 38 H 4.586959 11.773167 11.262488 6.851209 8.501511 39 H 2.673585 14.054974 13.153436 9.021893 9.904590 40 H 2.673909 13.227805 11.204147 8.587546 8.001022 41 H 4.600792 10.747705 8.889136 6.239851 6.156449 42 H 11.051680 5.193964 2.567905 4.797551 6.237049 43 H 11.325521 4.806542 3.519900 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612561 2.250482 0.000000 39 H 8.327232 4.698245 2.460648 0.000000 40 H 6.549906 6.332839 4.958746 4.300927 0.000000 41 H 4.134322 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485552 8.830616 10.684836 8.928109 43 H 3.236241 6.968635 8.521852 10.577418 9.503004 41 42 43 41 H 0.000000 42 H 6.577470 0.000000 43 H 7.124348 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270217 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7337255425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000020 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2881 1737. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000197 -0.000000878 2 9 -0.000000136 0.000001178 0.000000414 3 9 -0.000000279 0.000001379 0.000000716 4 8 -0.000000024 0.000000882 -0.000000966 5 1 -0.000000101 0.000001361 -0.000000928 6 7 -0.000000298 0.000002761 -0.000000214 7 7 -0.000000366 0.000002078 -0.000000816 8 7 -0.000000143 0.000001848 -0.000000492 9 7 0.000000114 -0.000000587 -0.000000028 10 7 0.000000443 -0.000003755 0.000000995 11 6 -0.000000399 0.000002550 -0.000000708 12 6 -0.000000316 0.000002184 -0.000000105 13 6 -0.000000104 0.000001186 -0.000000414 14 6 -0.000000159 0.000000707 -0.000000385 15 6 0.000000028 0.000000991 0.000000213 16 6 -0.000000183 0.000000935 0.000000020 17 6 -0.000000431 0.000000988 0.000000448 18 6 -0.000000190 0.000001154 0.000001104 19 6 -0.000000263 0.000000949 0.000001180 20 6 -0.000000511 0.000001231 0.000000676 21 6 -0.000000048 0.000000381 -0.000000141 22 6 0.000000091 -0.000000216 -0.000000292 23 6 0.000000256 -0.000000949 -0.000000830 24 6 0.000000195 -0.000001191 -0.000000322 25 6 0.000000288 -0.000001679 -0.000000045 26 6 0.000000368 -0.000002185 -0.000000211 27 6 0.000000488 -0.000002477 0.000000007 28 6 0.000000341 -0.000002755 0.000000604 29 6 0.000000159 -0.000002412 0.000000906 30 6 0.000000206 -0.000001659 0.000000575 31 6 0.000000571 -0.000003527 0.000000359 32 1 -0.000000384 0.000002910 -0.000000982 33 1 -0.000000340 0.000002070 0.000000261 34 1 -0.000000093 0.000000817 -0.000000382 35 1 -0.000000351 0.000000835 0.000001423 36 1 -0.000000056 0.000000176 0.000000254 37 1 0.000000341 -0.000001113 -0.000001088 38 1 0.000000474 -0.000002080 -0.000000764 39 1 0.000000575 -0.000003025 -0.000000358 40 1 0.000000209 -0.000002435 0.000001165 41 1 0.000000125 -0.000001432 0.000000731 42 1 -0.000000163 0.000001090 0.000000034 43 1 -0.000000086 0.000001033 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 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 0.000000368 RMS 0.000000079 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 26 27 28 51 53 113 DE= -4.23D-11 DEPred=-3.80D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00046 0.00161 0.00208 0.00586 0.00765 Eigenvalues --- 0.00965 0.01503 0.01528 0.01697 0.01725 Eigenvalues --- 0.01821 0.01899 0.01945 0.01976 0.02074 Eigenvalues --- 0.02099 0.02119 0.02146 0.02153 0.02185 Eigenvalues --- 0.02196 0.02206 0.02235 0.02276 0.02363 Eigenvalues --- 0.02480 0.02525 0.02568 0.02608 0.02754 Eigenvalues --- 0.03058 0.03640 0.04741 0.05254 0.05701 Eigenvalues --- 0.05878 0.06067 0.06664 0.07061 0.07399 Eigenvalues --- 0.07827 0.08063 0.09139 0.10115 0.12218 Eigenvalues --- 0.12899 0.14240 0.15423 0.15808 0.15902 Eigenvalues --- 0.15966 0.15991 0.16004 0.16013 0.16092 Eigenvalues --- 0.16399 0.16901 0.18271 0.19443 0.21179 Eigenvalues --- 0.21993 0.22205 0.22786 0.23150 0.23815 Eigenvalues --- 0.23987 0.24328 0.24409 0.24753 0.24984 Eigenvalues --- 0.25327 0.25659 0.26185 0.27489 0.28488 Eigenvalues --- 0.29556 0.30362 0.31408 0.31859 0.32502 Eigenvalues --- 0.33246 0.33370 0.34306 0.34639 0.34837 Eigenvalues --- 0.35116 0.35229 0.35316 0.35350 0.35409 Eigenvalues --- 0.35450 0.35480 0.35587 0.35817 0.35982 Eigenvalues --- 0.36128 0.37168 0.38385 0.39903 0.41908 Eigenvalues --- 0.42524 0.43619 0.45412 0.45822 0.46312 Eigenvalues --- 0.46513 0.47258 0.48210 0.48937 0.49548 Eigenvalues --- 0.50049 0.51287 0.51714 0.52191 0.53997 Eigenvalues --- 0.55021 0.55572 0.56956 0.58887 0.60773 Eigenvalues --- 0.64329 0.70115 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.43774434D-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: 0.31635 0.68365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00001 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.124874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612500 5.315358 7.281430 2 9 0 -1.115669 7.945789 3.831371 3 9 0 3.888855 9.618387 3.864487 4 8 0 3.105098 5.629126 4.901136 5 1 0 3.257150 5.388173 3.965630 6 7 0 5.277050 7.434525 0.956562 7 7 0 4.369508 6.034442 2.467808 8 7 0 4.958077 7.079230 3.088882 9 7 0 2.047213 7.544764 8.477738 10 7 0 -0.367756 9.397645 15.460556 11 6 0 4.583837 6.293997 1.190470 12 6 0 5.490522 7.902978 2.173892 13 6 0 4.934250 7.174471 4.540273 14 6 0 3.530665 6.931663 5.060430 15 6 0 2.415903 8.011404 4.920375 16 6 0 1.057802 7.521380 4.582106 17 6 0 0.114238 8.377773 4.147386 18 6 0 0.348402 9.808773 4.259103 19 6 0 1.637496 10.186835 4.203011 20 6 0 2.661773 9.350702 4.358443 21 6 0 3.062558 7.583971 6.292788 22 6 0 2.279406 6.924841 7.358518 23 6 0 0.980519 5.534060 8.859938 24 6 0 1.311185 6.769195 9.346580 25 6 0 0.950139 7.317847 10.667415 26 6 0 0.332434 6.522219 11.641485 27 6 0 -0.010160 7.052487 12.875007 28 6 0 0.268339 8.396470 13.151353 29 6 0 0.890081 9.200409 12.190017 30 6 0 1.226992 8.659683 10.958155 31 6 0 -0.084013 8.951162 14.430552 32 1 0 4.227292 5.638192 0.409536 33 1 0 6.007553 8.813874 2.438667 34 1 0 0.825969 6.470178 4.700506 35 1 0 -0.477043 10.446098 4.570780 36 1 0 3.689893 8.376073 6.689435 37 1 0 0.405203 4.750898 9.331427 38 1 0 0.122508 5.476871 11.442769 39 1 0 -0.487383 6.433532 13.626258 40 1 0 1.104013 10.240029 12.411343 41 1 0 1.708246 9.272555 10.205413 42 1 0 5.317385 8.152121 4.821919 43 1 0 5.576971 6.395820 4.960049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827030 4.932160 4.195607 0.000000 5 H 3.701987 5.067639 4.278316 0.977931 0.000000 6 N 7.610766 7.028000 3.892604 4.851444 4.161976 7 N 5.593668 5.966550 3.876390 2.772020 1.974455 8 N 5.646378 6.180017 2.862188 2.969949 2.553725 9 N 2.567173 5.635013 5.382718 4.192955 5.145284 10 N 9.353320 11.743305 12.354606 11.737283 12.702328 11 C 6.847362 6.495163 4.322608 4.049415 3.206576 12 C 6.915329 6.811081 2.892417 4.277676 3.810842 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915574 16 C 3.529953 2.338313 3.595453 2.806034 3.125339 17 C 4.630918 1.341323 3.983327 4.131397 4.341501 18 C 5.560861 2.407731 3.567461 5.047873 5.299871 19 C 5.762688 3.569359 2.346562 4.838796 5.070186 20 C 5.092036 4.064562 1.349584 3.786975 4.026216 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000964 4.696145 2.898167 3.850847 23 C 1.714327 5.957929 7.077759 4.493883 5.399868 24 C 2.543478 6.139342 6.694447 4.927459 5.886308 25 C 3.989182 7.168917 7.759405 6.383228 7.345737 26 C 4.701613 8.069786 9.094839 7.342860 8.292091 27 C 6.077725 9.154643 10.147691 8.678329 9.634430 28 C 6.764319 9.432956 10.042265 9.152675 10.117329 29 C 6.301566 8.687005 8.858995 8.413569 9.368921 30 C 4.985122 7.535832 7.637065 7.028445 7.982464 31 C 8.197998 10.696622 11.307988 10.583767 11.548716 32 H 7.359639 6.751384 5.281399 4.629673 3.694521 33 H 7.416769 7.309822 2.677514 4.962925 4.650996 34 H 2.934860 2.588973 4.471177 2.437632 2.760691 35 H 6.167520 2.684421 4.499447 6.011995 6.316091 36 H 3.746197 5.607772 3.092453 3.329522 4.066193 37 H 2.445132 6.539954 8.106523 5.261957 6.109951 38 H 4.422997 8.097038 9.421671 7.191105 8.108110 39 H 6.776183 9.930834 11.161852 9.469991 10.413550 40 H 7.129303 9.154587 9.010579 9.037034 9.975298 41 H 4.921204 7.096704 6.714313 6.584916 7.511485 42 H 5.274713 6.512139 2.259936 3.356486 3.552071 43 H 4.719453 6.961878 3.799333 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142445 0.000000 10 N 15.687050 14.232509 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922476 3.706755 3.268940 3.606732 10.989351 16 C 5.563647 4.201027 4.199686 4.019382 11.130735 17 C 6.142126 5.139990 5.125371 4.814794 11.369269 18 C 6.390258 5.798585 5.483514 5.080215 11.231851 19 C 5.600089 5.264711 4.682388 5.041994 11.461945 20 C 4.699383 4.181918 3.470502 4.539570 11.508135 21 C 5.779413 4.328929 3.756697 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303932 7.563775 7.249464 1.377726 6.863549 25 C 10.631859 8.976232 8.576401 2.459623 5.388564 26 C 11.808858 10.034552 9.739295 3.741037 4.831527 27 C 13.044151 11.337005 10.975078 4.879660 3.508947 28 C 13.218375 11.684899 11.179538 5.072718 2.596034 29 C 12.188287 10.800513 10.192087 4.226242 3.509628 30 C 10.859828 9.426202 8.851231 2.840471 4.833159 31 C 14.580452 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572260 16.179653 33 H 2.152411 3.226342 2.129125 7.332484 14.510512 34 H 5.895694 4.210875 4.476896 4.112621 11.214888 35 H 7.432478 6.882895 6.562953 5.482147 10.940678 36 H 6.022576 4.875166 4.031635 2.566613 9.718060 37 H 10.053612 8.029474 8.069644 3.351218 7.730198 38 H 11.847458 9.944738 9.784565 4.095372 5.635197 39 H 13.955353 12.176192 11.878815 5.845191 3.487826 40 H 12.509881 11.279375 10.571317 4.860795 3.489042 41 H 10.082458 8.799898 8.125090 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126532 43 H 4.146899 2.792817 2.085987 5.114040 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643449 4.124101 2.680859 1.558252 0.000000 16 C 5.044064 5.059063 3.892164 2.586814 1.482898 17 C 5.750025 5.746698 4.983453 3.820583 2.455483 18 C 6.301513 5.866988 5.296093 4.364250 2.818222 19 C 5.736769 4.917228 4.478467 3.862046 2.419304 20 C 4.803523 3.856162 3.151697 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576191 22 C 6.614619 6.176437 3.879822 2.616659 2.672787 23 C 8.507769 8.405659 6.081319 4.784642 4.870083 24 C 8.801033 8.378531 6.032531 4.829448 4.728083 25 C 10.201201 9.648699 7.309963 6.184378 5.971427 26 C 11.284956 10.869577 8.487011 7.328480 7.192484 27 C 12.578096 12.062118 9.691742 8.580189 8.371467 28 C 12.888236 12.166321 9.869888 8.845985 8.515239 29 C 11.961651 11.098204 8.886974 7.934160 7.522603 30 C 10.595874 9.793548 7.559023 6.563241 6.187775 31 C 14.288076 13.505549 11.231973 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068333 4.438783 34 H 5.145189 5.494975 4.171292 2.767290 2.225221 35 H 7.367425 6.915516 6.323493 5.352825 3.797247 36 H 5.947503 4.884283 2.758835 2.182964 2.210341 37 H 9.279941 9.328793 7.024324 5.724130 5.842190 38 H 11.210744 10.982425 8.583656 7.380122 7.363772 39 H 13.430769 13.001973 10.606517 9.474505 9.311881 40 H 12.393076 11.380188 9.274810 8.418423 7.924798 41 H 9.920183 8.982577 6.848567 5.939010 5.479316 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899539 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136463 4.653194 4.583653 3.877043 23 C 4.717547 5.571829 6.311927 6.615655 6.136516 24 C 4.830134 5.572415 6.004032 6.184096 5.776658 25 C 6.089663 6.658299 6.901685 7.105777 6.845825 26 C 7.166541 7.723484 8.080920 8.394254 8.152843 27 C 8.374521 8.828545 9.053147 9.367092 9.216989 28 C 8.649915 9.005304 9.004061 9.227828 9.162661 29 C 7.792790 8.121734 7.972635 8.082322 8.030880 30 C 6.479071 6.906828 6.853439 6.937772 6.789132 31 C 10.016981 10.301047 10.216695 10.444763 10.447313 32 H 5.567980 6.196292 6.874496 6.464337 5.641582 33 H 5.546612 6.151510 6.027421 4.908700 3.894607 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727720 37 H 5.536922 6.333495 7.163365 7.574207 7.140090 38 H 7.219660 7.850981 8.391750 8.768868 8.464167 39 H 9.239463 9.694897 9.991715 10.363396 10.213690 40 H 8.287952 8.528812 8.198534 8.225822 8.250256 41 H 5.925476 6.327810 6.123341 6.072046 5.924726 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305181 7.330626 9.053268 9.468558 10.898855 33 H 5.003989 6.455421 8.789822 8.599759 9.773834 34 H 2.962807 3.063368 4.266271 4.680902 6.028097 35 H 4.866811 5.269606 6.682026 6.286942 6.999411 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944664 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156546 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111745 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624804 12.751709 11.375613 33 H 11.052173 12.175079 12.160363 11.019381 9.770324 34 H 6.958698 8.237757 8.685526 7.971890 6.641756 35 H 8.126928 8.983026 8.853406 7.840506 6.847888 36 H 6.263554 7.328271 7.311896 6.226947 4.936424 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718238 9.743307 8.659607 7.392045 43 H 8.494865 9.710499 9.964016 9.061186 7.747559 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451072 4.167933 0.000000 34 H 10.082516 5.538377 6.120265 0.000000 35 H 9.980201 7.909657 7.018550 4.186002 0.000000 36 H 8.631221 6.871821 4.861302 3.973705 5.112441 37 H 6.624396 9.746578 9.767510 4.957660 7.475120 38 H 4.586959 11.773169 11.262469 6.851250 8.501583 39 H 2.673584 14.054979 13.153418 9.021933 9.904669 40 H 2.673909 13.227817 11.204147 8.587554 8.001040 41 H 4.600792 10.747715 8.889138 6.239850 6.156442 42 H 11.051669 5.193965 2.567906 4.797551 6.237050 43 H 11.325499 4.806537 3.519908 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612547 2.250493 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549911 6.332833 4.958746 4.300927 0.000000 41 H 4.134332 4.786141 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830593 10.684814 8.928114 43 H 3.236239 6.968636 8.521812 10.577380 9.503004 41 42 43 41 H 0.000000 42 H 6.577482 0.000000 43 H 7.124358 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329796381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000054 0.000035 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2465 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2573 1340. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000134 -0.000000267 -0.000000993 2 9 -0.000000223 0.000001122 0.000000359 3 9 -0.000000327 0.000001407 0.000000777 4 8 0.000000070 0.000000818 -0.000001024 5 1 -0.000000113 0.000001352 -0.000000860 6 7 -0.000000312 0.000002871 -0.000000456 7 7 -0.000000221 0.000001981 -0.000000754 8 7 -0.000000356 0.000001747 -0.000000531 9 7 0.000000068 -0.000000612 -0.000000063 10 7 0.000000452 -0.000003742 0.000000993 11 6 -0.000000300 0.000002644 -0.000000486 12 6 -0.000000346 0.000002114 -0.000000138 13 6 -0.000000133 0.000001141 -0.000000342 14 6 -0.000000160 0.000000879 -0.000000334 15 6 -0.000000062 0.000000875 0.000000196 16 6 -0.000000236 0.000001013 0.000000040 17 6 -0.000000224 0.000000991 0.000000516 18 6 -0.000000323 0.000001120 0.000001103 19 6 -0.000000375 0.000001146 0.000001109 20 6 -0.000000293 0.000001068 0.000000704 21 6 -0.000000038 0.000000285 -0.000000142 22 6 0.000000086 -0.000000165 -0.000000200 23 6 0.000000302 -0.000000944 -0.000000847 24 6 0.000000248 -0.000001063 -0.000000287 25 6 0.000000275 -0.000001649 -0.000000041 26 6 0.000000386 -0.000002194 -0.000000361 27 6 0.000000398 -0.000002642 0.000000013 28 6 0.000000367 -0.000002770 0.000000474 29 6 0.000000285 -0.000002270 0.000000814 30 6 0.000000235 -0.000001790 0.000000505 31 6 0.000000514 -0.000003465 0.000000671 32 1 -0.000000350 0.000002914 -0.000000960 33 1 -0.000000387 0.000002124 0.000000271 34 1 -0.000000082 0.000000892 -0.000000388 35 1 -0.000000300 0.000000818 0.000001406 36 1 -0.000000078 0.000000150 0.000000228 37 1 0.000000335 -0.000001119 -0.000001098 38 1 0.000000437 -0.000002027 -0.000000755 39 1 0.000000533 -0.000003017 -0.000000334 40 1 0.000000240 -0.000002438 0.000001202 41 1 0.000000142 -0.000001446 0.000000763 42 1 -0.000000190 0.000001083 0.000000020 43 1 -0.000000078 0.000001063 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 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 0.000000182 RMS 0.000000036 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 26 28 51 53 114 DE= 9.55D-12 DEPred=-4.12D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00184 0.00263 0.00544 0.00852 Eigenvalues --- 0.01045 0.01498 0.01545 0.01693 0.01727 Eigenvalues --- 0.01817 0.01909 0.01946 0.02024 0.02086 Eigenvalues --- 0.02109 0.02138 0.02149 0.02159 0.02185 Eigenvalues --- 0.02199 0.02206 0.02233 0.02275 0.02366 Eigenvalues --- 0.02471 0.02516 0.02573 0.02617 0.02718 Eigenvalues --- 0.03138 0.03595 0.04754 0.05170 0.05510 Eigenvalues --- 0.05835 0.06050 0.06574 0.06880 0.07421 Eigenvalues --- 0.07824 0.07955 0.09157 0.10462 0.12199 Eigenvalues --- 0.12917 0.14044 0.15461 0.15739 0.15879 Eigenvalues --- 0.15963 0.15993 0.16004 0.16009 0.16093 Eigenvalues --- 0.16464 0.16907 0.18258 0.19464 0.21201 Eigenvalues --- 0.21952 0.22209 0.22735 0.22880 0.23757 Eigenvalues --- 0.23969 0.24324 0.24373 0.24737 0.24983 Eigenvalues --- 0.25312 0.25624 0.26055 0.27562 0.28420 Eigenvalues --- 0.29411 0.29700 0.31018 0.31743 0.32375 Eigenvalues --- 0.32841 0.33265 0.34275 0.34644 0.34811 Eigenvalues --- 0.34978 0.35114 0.35284 0.35329 0.35375 Eigenvalues --- 0.35421 0.35452 0.35561 0.35777 0.35957 Eigenvalues --- 0.36113 0.36205 0.37944 0.39924 0.41931 Eigenvalues --- 0.42522 0.43640 0.45317 0.45782 0.46237 Eigenvalues --- 0.46336 0.47379 0.48103 0.48730 0.49518 Eigenvalues --- 0.49904 0.51216 0.51584 0.52149 0.53120 Eigenvalues --- 0.55051 0.55259 0.56810 0.58918 0.60317 Eigenvalues --- 0.64340 0.66697 1.29620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.20233898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75117 0.24883 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 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 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0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.098670D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612538 5.315341 7.281442 2 9 0 -1.115673 7.945790 3.831413 3 9 0 3.888854 9.618382 3.864480 4 8 0 3.105106 5.629121 4.901135 5 1 0 3.257142 5.388174 3.965625 6 7 0 5.277045 7.434531 0.956551 7 7 0 4.369478 6.034460 2.467794 8 7 0 4.958071 7.079232 3.088871 9 7 0 2.047221 7.544760 8.477737 10 7 0 -0.367798 9.397665 15.460532 11 6 0 4.583809 6.294016 1.190457 12 6 0 5.490530 7.902974 2.173882 13 6 0 4.934254 7.174468 4.540262 14 6 0 3.530673 6.931658 5.060428 15 6 0 2.415910 8.011398 4.920382 16 6 0 1.057806 7.521377 4.582125 17 6 0 0.114238 8.377772 4.147418 18 6 0 0.348405 9.808771 4.259136 19 6 0 1.637498 10.186832 4.203031 20 6 0 2.661777 9.350698 4.358450 21 6 0 3.062574 7.583964 6.292790 22 6 0 2.279425 6.924832 7.358522 23 6 0 0.980551 5.534047 8.859947 24 6 0 1.311199 6.769189 9.346582 25 6 0 0.950142 7.317846 10.667411 26 6 0 0.332423 6.522223 11.641478 27 6 0 -0.010182 7.052496 12.874994 28 6 0 0.268320 8.396479 13.151339 29 6 0 0.890075 9.200413 12.190007 30 6 0 1.226996 8.659682 10.958151 31 6 0 -0.084044 8.951176 14.430532 32 1 0 4.227247 5.638222 0.409521 33 1 0 6.007581 8.813858 2.438660 34 1 0 0.825973 6.470175 4.700525 35 1 0 -0.477036 10.446096 4.570826 36 1 0 3.689911 8.376065 6.689436 37 1 0 0.405244 4.750880 9.331440 38 1 0 0.122494 5.476876 11.442762 39 1 0 -0.487415 6.433546 13.626241 40 1 0 1.104008 10.240033 12.411333 41 1 0 1.708260 9.272550 10.205412 42 1 0 5.317391 8.152117 4.821909 43 1 0 5.576978 6.395815 4.960031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124948 0.000000 3 F 5.947554 5.276736 0.000000 4 O 2.827027 4.932164 4.195608 0.000000 5 H 3.701982 5.067635 4.278312 0.977931 0.000000 6 N 7.610771 7.028020 3.892600 4.851450 4.161984 7 N 5.593662 5.966534 3.876368 2.772018 1.974456 8 N 5.646376 6.180021 2.862181 2.969951 2.553730 9 N 2.567174 5.634985 5.382719 4.192956 5.145282 10 N 9.353320 11.743239 12.354603 11.737285 12.702326 11 C 6.847362 6.495160 4.322589 4.049418 3.206580 12 C 6.915333 6.811106 2.892424 4.277682 3.810851 13 C 4.690865 6.139953 2.742674 2.421592 2.516695 14 C 3.350317 4.911972 2.962612 1.379523 1.912003 15 C 3.672701 3.696247 2.422166 2.480042 2.915569 16 C 3.529962 2.338313 3.595452 2.806036 3.125333 17 C 4.630928 1.341323 3.983327 4.131400 4.341496 18 C 5.560870 2.407732 3.567461 5.047875 5.299866 19 C 5.762695 3.569359 2.346562 4.838797 5.070180 20 C 5.092042 4.064562 1.349584 3.786976 4.026210 21 C 2.868220 4.862822 3.273879 2.399984 3.205471 22 C 1.743887 5.000954 4.696147 2.898167 3.850844 23 C 1.714327 5.957920 7.077762 4.493881 5.399864 24 C 2.543478 6.139314 6.694448 4.927459 5.886305 25 C 3.989183 7.168875 7.759405 6.383228 7.345735 26 C 4.701613 8.069735 9.094839 7.342862 8.292090 27 C 6.077725 9.154585 10.147690 8.678332 9.634429 28 C 6.764320 9.432898 10.042263 9.152677 10.117327 29 C 6.301567 8.686955 8.858994 8.413569 9.368918 30 C 4.985122 7.535790 7.637064 7.028445 7.982460 31 C 8.197998 10.696559 11.307986 10.583768 11.548714 32 H 7.359637 6.751371 5.281376 4.629674 3.694524 33 H 7.416775 7.309860 2.677541 4.962932 4.651005 34 H 2.934869 2.588974 4.471176 2.437635 2.760686 35 H 6.167529 2.684422 4.499447 6.011996 6.316085 36 H 3.746195 5.607768 3.092459 3.329522 4.066193 37 H 2.445131 6.539949 8.106526 5.261955 6.109946 38 H 4.422997 8.096989 9.421671 7.191108 8.108111 39 H 6.776183 9.930773 11.161850 9.469994 10.413550 40 H 7.129303 9.154538 9.010577 9.037034 9.975294 41 H 4.921205 7.096672 6.714313 6.584915 7.511481 42 H 5.274707 6.512140 2.259939 3.356485 3.552074 43 H 4.719444 6.961880 3.799333 2.588714 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186096 6.617651 6.142447 0.000000 10 N 15.687053 14.232504 13.667407 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816847 15.420314 12 C 1.321707 2.198746 1.341367 7.191890 14.597574 13 C 3.609450 2.431813 1.454708 4.896508 12.341258 14 C 4.488263 2.868851 2.438500 3.775517 11.377233 15 C 4.922482 3.706738 3.268937 3.606724 10.989336 16 C 5.563660 4.201010 4.199687 4.019364 11.130703 17 C 6.142142 5.139972 5.125373 4.814769 11.369217 18 C 6.390272 5.798566 5.483514 5.080189 11.231795 19 C 5.600097 5.264689 4.682385 5.041977 11.461908 20 C 4.699387 4.181896 3.470498 4.539562 11.508117 21 C 5.779417 4.328921 3.756696 2.409663 9.955122 22 C 7.087366 5.392616 5.042709 1.300335 8.874979 23 C 9.194312 7.252231 7.177297 2.307995 7.766165 24 C 9.303936 7.563770 7.249465 1.377726 6.863549 25 C 10.631863 8.976227 8.576404 2.459623 5.388564 26 C 11.808864 10.034550 9.739300 3.741038 4.831527 27 C 13.044156 11.337003 10.975084 4.879661 3.508947 28 C 13.218378 11.684895 11.179543 5.072718 2.596034 29 C 12.188289 10.800506 10.192090 4.226242 3.509627 30 C 10.859829 9.426194 8.851232 2.840470 4.833159 31 C 14.580455 13.093823 12.552306 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572253 16.179641 33 H 2.152411 3.226342 2.129124 7.332497 14.510528 34 H 5.895707 4.210862 4.476898 4.112604 11.214858 35 H 7.432493 6.882875 6.562953 5.482115 10.940605 36 H 6.022578 4.875159 4.031634 2.566617 9.718066 37 H 10.053617 8.029469 8.069643 3.351218 7.730198 38 H 11.847465 9.944738 9.784572 4.095374 5.635197 39 H 13.955359 12.176191 11.878822 5.845192 3.487826 40 H 12.509881 11.279366 10.571318 4.860794 3.489042 41 H 10.082458 8.799888 8.125089 2.466781 5.651722 42 H 3.931609 3.305279 2.069690 4.942467 12.126544 43 H 4.146896 2.792826 2.085988 5.114051 12.434307 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061079 3.621690 1.516433 0.000000 15 C 4.643440 4.124113 2.680858 1.558251 0.000000 16 C 5.044058 5.059080 3.892165 2.586815 1.482898 17 C 5.750019 5.746720 4.983455 3.820583 2.455483 18 C 6.301504 5.867009 5.296093 4.364250 2.818222 19 C 5.736756 4.917245 4.478466 3.862045 2.419303 20 C 4.803508 3.856175 3.151696 2.664490 1.473073 21 C 5.478314 4.791883 2.596580 1.470828 1.576190 22 C 6.614616 6.176443 3.879823 2.616659 2.672785 23 C 8.507767 8.405664 6.081318 4.784640 4.870082 24 C 8.801031 8.378537 6.032535 4.829448 4.728077 25 C 10.201198 9.648706 7.309970 6.184379 5.971418 26 C 11.284955 10.869586 8.487022 7.328482 7.192474 27 C 12.578094 12.062128 9.691753 8.580192 8.371455 28 C 12.888231 12.166330 9.869898 8.845987 8.515226 29 C 11.961644 11.098211 8.886981 7.934161 7.522591 30 C 10.595868 9.793554 7.559029 6.563241 6.187765 31 C 14.288071 13.505557 11.231984 10.244193 9.878052 32 H 1.080307 3.136551 4.463511 4.877410 5.409323 33 H 3.151943 1.080351 2.873389 4.068343 4.438804 34 H 5.145186 5.494991 4.171293 2.767290 2.225221 35 H 7.367416 6.915537 6.323491 5.352823 3.797246 36 H 5.947499 4.884288 2.758835 2.182964 2.210341 37 H 9.279940 9.328798 7.024322 5.724128 5.842191 38 H 11.210745 10.982436 8.583668 7.380126 7.363762 39 H 13.430768 13.001984 10.606530 9.474508 9.311869 40 H 12.393068 11.380194 9.274817 8.418423 7.924786 41 H 9.920174 8.982581 6.848569 5.939008 5.479307 42 H 4.144651 2.665351 1.087161 2.176873 2.906560 43 H 3.899543 3.168853 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056134 3.629442 2.650219 22 C 3.091375 4.136455 4.653186 4.583649 3.877042 23 C 4.717543 5.571822 6.311920 6.615652 6.136516 24 C 4.830118 5.572393 6.004010 6.184082 5.776652 25 C 6.089641 6.658265 6.901651 7.105755 6.845815 26 C 7.166516 7.723445 8.080880 8.394228 8.152831 27 C 8.374492 8.828501 9.053101 9.367062 9.216975 28 C 8.649886 9.005259 9.004013 9.227796 9.162646 29 C 7.792764 8.121694 7.972592 8.082293 8.030866 30 C 6.479049 6.906793 6.853402 6.937748 6.789120 31 C 10.016950 10.300998 10.216642 10.444728 10.447297 32 H 5.567966 6.196277 6.874477 6.464315 5.641561 33 H 5.546641 6.151546 6.027459 4.908735 3.894636 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478394 4.387174 4.373176 3.697767 2.727722 37 H 5.536920 6.333492 7.163362 7.574206 7.140091 38 H 7.219635 7.850944 8.391712 8.768844 8.464156 39 H 9.239433 9.694849 9.991667 10.363364 10.213675 40 H 8.287926 8.528772 8.198490 8.225793 8.250242 41 H 5.925458 6.327782 6.123311 6.072026 5.924717 42 H 4.312702 5.251539 5.268021 4.250257 2.950200 43 H 4.672538 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305175 7.330620 9.053264 9.468552 10.898847 33 H 5.004000 6.455432 8.789830 8.599770 9.773847 34 H 2.962805 3.063362 4.266265 4.680886 6.028076 35 H 4.866806 5.269595 6.682017 6.286913 6.999367 36 H 1.085497 2.131483 4.486515 3.911616 4.944740 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293338 4.840449 2.722217 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039337 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199575 7.344302 43 H 3.083856 4.111748 6.089263 6.130098 7.404859 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920905 13.241752 13.624794 12.751697 11.375602 33 H 11.052188 12.175094 12.160378 11.019395 9.770337 34 H 6.958673 8.237730 8.685498 7.971866 6.641735 35 H 8.126877 8.982966 8.853344 7.840449 6.847841 36 H 6.263559 7.328278 7.311901 6.226951 4.936428 37 H 2.911912 4.245796 5.282118 5.310820 4.312795 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603080 9.718250 9.743317 8.659615 7.392051 43 H 8.494885 9.710521 9.964037 9.061202 7.747572 31 32 33 34 35 31 C 0.000000 32 H 15.038340 0.000000 33 H 13.451087 4.167932 0.000000 34 H 10.082487 5.538368 6.120289 0.000000 35 H 9.980132 7.909639 7.018589 4.186001 0.000000 36 H 8.631227 6.871815 4.861311 3.973704 5.112434 37 H 6.624396 9.746575 9.767517 4.957657 7.475116 38 H 4.586959 11.773166 11.262484 6.851225 8.501535 39 H 2.673584 14.054974 13.153434 9.021904 9.904606 40 H 2.673909 13.227803 11.204160 8.587531 8.000982 41 H 4.600791 10.747702 8.889150 6.239833 6.156402 42 H 11.051681 5.193963 2.567905 4.797551 6.237048 43 H 11.325521 4.806544 3.519895 4.758667 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612554 2.250488 0.000000 39 H 8.327227 4.698246 2.460648 0.000000 40 H 6.549915 6.332836 4.958746 4.300927 0.000000 41 H 4.134334 4.786144 4.295675 4.958125 2.483391 42 H 2.487267 7.485551 8.830604 10.684827 8.928121 43 H 3.236240 6.968634 8.521833 10.577404 9.503019 41 42 43 41 H 0.000000 42 H 6.577484 0.000000 43 H 7.124366 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270218 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7337851745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000037 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000117 -0.000000131 -0.000000933 2 9 -0.000000300 0.000001128 0.000000353 3 9 -0.000000411 0.000001393 0.000000773 4 8 -0.000000057 0.000000967 -0.000000862 5 1 -0.000000043 0.000001312 -0.000001070 6 7 -0.000000462 0.000002695 -0.000000173 7 7 -0.000000120 0.000001930 -0.000000834 8 7 -0.000000180 0.000001877 -0.000000320 9 7 0.000000174 -0.000000728 0.000000100 10 7 0.000000552 -0.000003855 0.000000942 11 6 -0.000000323 0.000002558 -0.000000845 12 6 -0.000000429 0.000002299 -0.000000123 13 6 -0.000000128 0.000001205 -0.000000411 14 6 -0.000000115 0.000000768 -0.000000450 15 6 -0.000000253 0.000001035 0.000000156 16 6 -0.000000042 0.000000879 0.000000114 17 6 -0.000000212 0.000000942 0.000000499 18 6 -0.000000307 0.000001083 0.000001001 19 6 -0.000000135 0.000001066 0.000001159 20 6 -0.000000296 0.000001113 0.000000729 21 6 -0.000000057 0.000000385 -0.000000082 22 6 0.000000051 -0.000000267 -0.000000364 23 6 0.000000252 -0.000000825 -0.000000793 24 6 0.000000150 -0.000001111 -0.000000214 25 6 0.000000273 -0.000001692 -0.000000042 26 6 0.000000430 -0.000002066 -0.000000399 27 6 0.000000449 -0.000002863 -0.000000165 28 6 0.000000437 -0.000002817 0.000000404 29 6 0.000000357 -0.000002274 0.000000619 30 6 0.000000190 -0.000001857 0.000000506 31 6 0.000000313 -0.000003172 0.000000999 32 1 -0.000000304 0.000002873 -0.000000974 33 1 -0.000000416 0.000002143 0.000000249 34 1 -0.000000100 0.000000893 -0.000000393 35 1 -0.000000401 0.000000895 0.000001413 36 1 -0.000000045 0.000000191 0.000000260 37 1 0.000000324 -0.000001133 -0.000001089 38 1 0.000000440 -0.000002055 -0.000000750 39 1 0.000000531 -0.000003030 -0.000000260 40 1 0.000000227 -0.000002385 0.000001239 41 1 0.000000115 -0.000001428 0.000000755 42 1 -0.000000183 0.000001051 0.000000020 43 1 -0.000000062 0.000001008 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 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 0.000000289 RMS 0.000000061 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 26 27 28 51 53 115 Trust test= 0.00D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00051 0.00217 0.00326 0.00561 0.00785 Eigenvalues --- 0.00996 0.01505 0.01546 0.01692 0.01730 Eigenvalues --- 0.01815 0.01900 0.01945 0.01982 0.02082 Eigenvalues --- 0.02097 0.02122 0.02146 0.02153 0.02185 Eigenvalues --- 0.02198 0.02206 0.02233 0.02278 0.02366 Eigenvalues --- 0.02484 0.02514 0.02579 0.02611 0.02741 Eigenvalues --- 0.03120 0.03578 0.04725 0.05159 0.05652 Eigenvalues --- 0.05862 0.06050 0.06722 0.06863 0.07388 Eigenvalues --- 0.07829 0.08001 0.09121 0.10301 0.12100 Eigenvalues --- 0.12896 0.14106 0.15394 0.15784 0.15879 Eigenvalues --- 0.15959 0.15991 0.16005 0.16011 0.16095 Eigenvalues --- 0.16402 0.16878 0.18266 0.19454 0.21173 Eigenvalues --- 0.21966 0.22198 0.22748 0.22832 0.23763 Eigenvalues --- 0.23953 0.24324 0.24387 0.24724 0.24987 Eigenvalues --- 0.25317 0.25631 0.26097 0.27586 0.28486 Eigenvalues --- 0.29363 0.29541 0.31087 0.31837 0.32287 Eigenvalues --- 0.32548 0.33267 0.34283 0.34637 0.34801 Eigenvalues --- 0.35052 0.35116 0.35300 0.35348 0.35390 Eigenvalues --- 0.35431 0.35454 0.35566 0.35787 0.35965 Eigenvalues --- 0.36105 0.36242 0.38135 0.39997 0.42035 Eigenvalues --- 0.42520 0.43859 0.45294 0.45772 0.46305 Eigenvalues --- 0.46359 0.47326 0.48064 0.48796 0.49413 Eigenvalues --- 0.49818 0.51086 0.51683 0.52101 0.53237 Eigenvalues --- 0.54948 0.55307 0.56816 0.58910 0.60233 Eigenvalues --- 0.64324 0.67003 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.37486250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44118 0.55882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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-3.13357 D90 0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.564957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612495 5.315362 7.281428 2 9 0 -1.115672 7.945778 3.831362 3 9 0 3.888848 9.618389 3.864482 4 8 0 3.105101 5.629128 4.901139 5 1 0 3.257156 5.388172 3.965635 6 7 0 5.277054 7.434523 0.956564 7 7 0 4.369519 6.034438 2.467813 8 7 0 4.958079 7.079233 3.088885 9 7 0 2.047209 7.544767 8.477738 10 7 0 -0.367743 9.397640 15.460564 11 6 0 4.583849 6.293991 1.190475 12 6 0 5.490519 7.902982 2.173892 13 6 0 4.934248 7.174478 4.540275 14 6 0 3.530663 6.931666 5.060430 15 6 0 2.415898 8.011404 4.920373 16 6 0 1.057800 7.521377 4.582102 17 6 0 0.114234 8.377766 4.147379 18 6 0 0.348394 9.808767 4.259093 19 6 0 1.637487 10.186832 4.203003 20 6 0 2.661767 9.350702 4.358437 21 6 0 3.062553 7.583976 6.292786 22 6 0 2.279401 6.924845 7.358517 23 6 0 0.980516 5.534063 8.859936 24 6 0 1.311182 6.769198 9.346579 25 6 0 0.950139 7.317848 10.667415 26 6 0 0.332417 6.522223 11.641479 27 6 0 -0.010173 7.052490 12.875002 28 6 0 0.268346 8.396468 13.151357 29 6 0 0.890103 9.200403 12.190027 30 6 0 1.227010 8.659679 10.958164 31 6 0 -0.084002 8.951157 14.430558 32 1 0 4.227310 5.638180 0.409542 33 1 0 6.007543 8.813883 2.438666 34 1 0 0.825969 6.470174 4.700503 35 1 0 -0.477053 10.446091 4.570769 36 1 0 3.689885 8.376079 6.689434 37 1 0 0.405202 4.750900 9.331426 38 1 0 0.122476 5.476880 11.442757 39 1 0 -0.487407 6.433539 13.626248 40 1 0 1.104050 10.240018 12.411361 41 1 0 1.708275 9.272547 10.205427 42 1 0 5.317379 8.152131 4.821919 43 1 0 5.576971 6.395831 4.960055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701986 5.067643 4.278318 0.977931 0.000000 6 N 7.610765 7.028001 3.892605 4.851444 4.161977 7 N 5.593669 5.966557 3.876394 2.772022 1.974457 8 N 5.646379 6.180018 2.862189 2.969949 2.553725 9 N 2.567173 5.635019 5.382720 4.192954 5.145284 10 N 9.353320 11.743323 12.354611 11.737282 12.702328 11 C 6.847362 6.495170 4.322611 4.049416 3.206576 12 C 6.915328 6.811079 2.892415 4.277676 3.810842 13 C 4.690871 6.139950 2.742674 2.421593 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696247 2.422166 2.480043 2.915576 16 C 3.529950 2.338313 3.595452 2.806035 3.125342 17 C 4.630914 1.341323 3.983327 4.131398 4.341505 18 C 5.560859 2.407732 3.567461 5.047875 5.299875 19 C 5.762686 3.569359 2.346561 4.838796 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000965 4.696145 2.898166 3.850846 23 C 1.714327 5.957930 7.077760 4.493882 5.399867 24 C 2.543478 6.139347 6.694449 4.927458 5.886307 25 C 3.989182 7.168926 7.759408 6.383226 7.345736 26 C 4.701613 8.069783 9.094841 7.342859 8.292090 27 C 6.077725 9.154645 10.147694 8.678329 9.634429 28 C 6.764319 9.432970 10.042269 9.152674 10.117328 29 C 6.301567 8.687031 8.859001 8.413567 9.368921 30 C 4.985122 7.535856 7.637070 7.028444 7.982463 31 C 8.197998 10.696639 11.307993 10.583765 11.548715 32 H 7.359638 6.751394 5.281404 4.629673 3.694522 33 H 7.416767 7.309815 2.677508 4.962923 4.650995 34 H 2.934857 2.588973 4.471177 2.437633 2.760694 35 H 6.167517 2.684421 4.499447 6.011997 6.316094 36 H 3.746197 5.607773 3.092455 3.329521 4.066193 37 H 2.445132 6.539955 8.106524 5.261956 6.109949 38 H 4.422997 8.097024 9.421672 7.191105 8.108110 39 H 6.776183 9.930830 11.161853 9.469991 10.413549 40 H 7.129303 9.154620 9.010586 9.037032 9.975298 41 H 4.921205 7.096738 6.714320 6.584914 7.511485 42 H 5.274714 6.512137 2.259934 3.356486 3.552071 43 H 4.719455 6.961879 3.799332 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617659 6.142445 0.000000 10 N 15.687051 14.232510 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609450 2.431811 1.454707 4.896501 12.341242 14 C 4.488259 2.868860 2.438501 3.775516 11.377230 15 C 4.922478 3.706761 3.268941 3.606734 10.989356 16 C 5.563649 4.201034 4.199687 4.019385 11.130744 17 C 6.142127 5.139998 5.125372 4.814799 11.369283 18 C 6.390260 5.798593 5.483516 5.080220 11.231866 19 C 5.600091 5.264718 4.682389 5.041998 11.461957 20 C 4.699385 4.181923 3.470503 4.539573 11.508142 21 C 5.779414 4.328931 3.756697 2.409663 9.955122 22 C 7.087362 5.392624 5.042709 1.300335 8.874979 23 C 9.194307 7.252238 7.177297 2.307995 7.766165 24 C 9.303933 7.563777 7.249464 1.377726 6.863549 25 C 10.631860 8.976234 8.576401 2.459623 5.388564 26 C 11.808859 10.034554 9.739296 3.741038 4.831527 27 C 13.044152 11.337006 10.975078 4.879661 3.508947 28 C 13.218377 11.684901 11.179537 5.072718 2.596034 29 C 12.188289 10.800514 10.192085 4.226242 3.509628 30 C 10.859829 9.426203 8.851229 2.840470 4.833159 31 C 14.580454 13.093829 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895695 4.210881 4.476897 4.112624 11.214896 35 H 7.432481 6.882903 6.562955 5.482152 10.940697 36 H 6.022577 4.875168 4.031635 2.566612 9.718058 37 H 10.053612 8.029475 8.069644 3.351218 7.730198 38 H 11.847459 9.944740 9.784568 4.095374 5.635197 39 H 13.955354 12.176193 11.878816 5.845192 3.487826 40 H 12.509882 11.279376 10.571314 4.860794 3.489042 41 H 10.082459 8.799899 8.125086 2.466781 5.651722 42 H 3.931611 3.305280 2.069690 4.942460 12.126527 43 H 4.146899 2.792815 2.085987 5.114036 12.434274 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124100 2.680859 1.558252 0.000000 16 C 5.044070 5.059061 3.892164 2.586814 1.482898 17 C 5.750032 5.746696 4.983453 3.820583 2.455484 18 C 6.301520 5.866986 5.296093 4.364251 2.818222 19 C 5.736775 4.917226 4.478466 3.862046 2.419304 20 C 4.803527 3.856160 3.151696 2.664491 1.473072 21 C 5.478319 4.791875 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507769 8.405658 6.081318 4.784641 4.870082 24 C 8.801035 8.378530 6.032530 4.829448 4.728084 25 C 10.201203 9.648698 7.309961 6.184377 5.971430 26 C 11.284957 10.869577 8.487013 7.328480 7.192484 27 C 12.578098 12.062119 9.691742 8.580190 8.371468 28 C 12.888238 12.166320 9.869885 8.845985 8.515243 29 C 11.961653 11.098202 8.886967 7.934159 7.522609 30 C 10.595877 9.793546 7.559017 6.563239 6.187782 31 C 14.288078 13.505547 11.231969 10.244191 9.878070 32 H 1.080307 3.136551 4.463510 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068332 4.438778 34 H 5.145193 5.494973 4.171292 2.767290 2.225221 35 H 7.367432 6.915514 6.323493 5.352825 3.797248 36 H 5.947505 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328792 7.024323 5.724129 5.842190 38 H 11.210745 10.982427 8.583661 7.380124 7.363769 39 H 13.430770 13.001974 10.606519 9.474506 9.311880 40 H 12.393079 11.380185 9.274802 8.418422 7.924807 41 H 9.920186 8.982573 6.848557 5.939007 5.479326 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899538 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136464 4.653195 4.583654 3.877043 23 C 4.717547 5.571829 6.311927 6.615655 6.136516 24 C 4.830136 5.572419 6.004037 6.184099 5.776660 25 C 6.089668 6.658306 6.901693 7.105783 6.845829 26 C 7.166540 7.723482 8.080919 8.394254 8.152844 27 C 8.374522 8.828547 9.053150 9.367095 9.216991 28 C 8.649922 9.005316 9.004074 9.227838 9.162667 29 C 7.792803 8.121754 7.972658 8.082338 8.030889 30 C 6.479084 6.906847 6.853461 6.937788 6.789141 31 C 10.016989 10.301060 10.216710 10.444774 10.447320 32 H 5.567987 6.196301 6.874506 6.464345 5.641588 33 H 5.546607 6.151503 6.027414 4.908693 3.894601 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727721 37 H 5.536922 6.333495 7.163366 7.574207 7.140090 38 H 7.219652 7.850971 8.391740 8.768862 8.464164 39 H 9.239461 9.694893 9.991713 10.363395 10.213690 40 H 8.287970 8.528840 8.198564 8.225845 8.250269 41 H 5.925495 6.327839 6.123373 6.072069 5.924740 42 H 4.312700 5.251536 5.268019 4.250255 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053268 9.468560 10.898857 33 H 5.003986 6.455419 8.789820 8.599756 9.773831 34 H 2.962807 3.063368 4.266271 4.680904 6.028101 35 H 4.866812 5.269607 6.682027 6.286946 6.999420 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039337 2.676202 2.146871 42 H 2.751452 4.143654 6.478290 6.199570 7.344293 43 H 3.083855 4.111745 6.089263 6.130086 7.404840 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241761 13.624808 12.751714 11.375618 33 H 11.052173 12.175078 12.160360 11.019376 9.770319 34 H 6.958696 8.237758 8.685532 7.971902 6.641768 35 H 8.126926 8.983029 8.853422 7.840533 6.847914 36 H 6.263555 7.328272 7.311894 6.226943 4.936420 37 H 2.911912 4.245796 5.282118 5.310820 4.312795 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718239 9.743304 8.659599 7.392038 43 H 8.494866 9.710498 9.964009 9.061173 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082524 5.538383 6.120261 0.000000 35 H 9.980219 7.909667 7.018544 4.186002 0.000000 36 H 8.631219 6.871823 4.861300 3.973705 5.112443 37 H 6.624396 9.746578 9.767507 4.957660 7.475121 38 H 4.586959 11.773168 11.262470 6.851242 8.501571 39 H 2.673584 14.054980 13.153418 9.021930 9.904665 40 H 2.673909 13.227823 11.204140 8.587571 8.001077 41 H 4.600791 10.747721 8.889131 6.239867 6.156480 42 H 11.051665 5.193964 2.567905 4.797550 6.237048 43 H 11.325491 4.806535 3.519910 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612551 2.250488 0.000000 39 H 8.327222 4.698247 2.460648 0.000000 40 H 6.549906 6.332836 4.958746 4.300927 0.000000 41 H 4.134325 4.786144 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830598 10.684817 8.928104 43 H 3.236237 6.968636 8.521820 10.577383 9.502987 41 42 43 41 H 0.000000 42 H 6.577470 0.000000 43 H 7.124341 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326735135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000033 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2516 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000167 -0.000000191 -0.000000945 2 9 -0.000000167 0.000001118 0.000000389 3 9 -0.000000292 0.000001416 0.000000730 4 8 -0.000000002 0.000000958 -0.000000909 5 1 -0.000000092 0.000001290 -0.000001082 6 7 -0.000000435 0.000002686 -0.000000212 7 7 -0.000000235 0.000002090 -0.000000826 8 7 -0.000000298 0.000001785 -0.000000434 9 7 0.000000075 -0.000000710 -0.000000083 10 7 0.000000496 -0.000003833 0.000000862 11 6 -0.000000398 0.000002499 -0.000000752 12 6 -0.000000212 0.000002231 0.000000018 13 6 -0.000000176 0.000001150 -0.000000337 14 6 -0.000000032 0.000000944 -0.000000364 15 6 -0.000000157 0.000000765 0.000000132 16 6 -0.000000217 0.000000923 0.000000006 17 6 -0.000000308 0.000001294 0.000000458 18 6 -0.000000281 0.000000806 0.000001131 19 6 -0.000000480 0.000001208 0.000001110 20 6 -0.000000252 0.000001160 0.000000744 21 6 -0.000000051 0.000000263 0.000000039 22 6 0.000000110 -0.000000152 -0.000000240 23 6 0.000000290 -0.000000900 -0.000000770 24 6 0.000000232 -0.000001077 -0.000000357 25 6 0.000000289 -0.000001653 -0.000000001 26 6 0.000000387 -0.000002094 -0.000000306 27 6 0.000000472 -0.000002588 -0.000000087 28 6 0.000000376 -0.000002837 0.000000437 29 6 0.000000238 -0.000002383 0.000000826 30 6 0.000000229 -0.000001812 0.000000501 31 6 0.000000441 -0.000003299 0.000000851 32 1 -0.000000349 0.000002897 -0.000001027 33 1 -0.000000383 0.000002166 0.000000239 34 1 -0.000000095 0.000000815 -0.000000370 35 1 -0.000000272 0.000000857 0.000001400 36 1 -0.000000062 0.000000204 0.000000207 37 1 0.000000318 -0.000001152 -0.000001096 38 1 0.000000435 -0.000002087 -0.000000775 39 1 0.000000539 -0.000003027 -0.000000307 40 1 0.000000223 -0.000002402 0.000001207 41 1 0.000000133 -0.000001430 0.000000736 42 1 -0.000000162 0.000001090 0.000000021 43 1 -0.000000041 0.000001014 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 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 0.000000164 RMS 0.000000037 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 26 27 28 51 53 116 DE= -1.23D-11 DEPred=-2.56D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00210 0.00276 0.00569 0.00807 Eigenvalues --- 0.00953 0.01506 0.01541 0.01693 0.01728 Eigenvalues --- 0.01818 0.01897 0.01948 0.01989 0.02080 Eigenvalues --- 0.02097 0.02121 0.02146 0.02154 0.02185 Eigenvalues --- 0.02198 0.02205 0.02234 0.02278 0.02366 Eigenvalues --- 0.02471 0.02514 0.02576 0.02615 0.02729 Eigenvalues --- 0.03154 0.03626 0.04731 0.05194 0.05674 Eigenvalues --- 0.05890 0.06058 0.06715 0.06919 0.07399 Eigenvalues --- 0.07838 0.08002 0.09145 0.10389 0.12204 Eigenvalues --- 0.12901 0.14114 0.15398 0.15758 0.15875 Eigenvalues --- 0.15962 0.15992 0.16003 0.16008 0.16091 Eigenvalues --- 0.16420 0.16859 0.18277 0.19446 0.21163 Eigenvalues --- 0.21973 0.22183 0.22766 0.22976 0.23755 Eigenvalues --- 0.23973 0.24322 0.24367 0.24726 0.24984 Eigenvalues --- 0.25318 0.25611 0.26081 0.27549 0.28398 Eigenvalues --- 0.29456 0.29582 0.30976 0.31809 0.32426 Eigenvalues --- 0.32618 0.33265 0.34285 0.34623 0.34817 Eigenvalues --- 0.35041 0.35116 0.35289 0.35337 0.35380 Eigenvalues --- 0.35426 0.35452 0.35566 0.35792 0.35965 Eigenvalues --- 0.36114 0.36283 0.38061 0.39914 0.41988 Eigenvalues --- 0.42522 0.43786 0.45444 0.45806 0.46228 Eigenvalues --- 0.46325 0.47183 0.48117 0.48674 0.49455 Eigenvalues --- 0.49766 0.51027 0.51668 0.52080 0.53207 Eigenvalues --- 0.55028 0.55288 0.56791 0.58892 0.60236 Eigenvalues --- 0.64328 0.67120 1.29666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.81768873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.99346944D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 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2.10045 A63 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06661 D43 0.07398 0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 -0.00000 -0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 0.00000 0.00000 0.00000 0.00000 0.07751 D54 3.07447 -0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12654 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19189 0.00000 0.00000 0.00001 0.00001 1.19190 D78 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-0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000022 0.000004 NO Predicted change in Energy=-6.076859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612514 5.315351 7.281434 2 9 0 -1.115669 7.945794 3.831386 3 9 0 3.888858 9.618384 3.864487 4 8 0 3.105100 5.629123 4.901135 5 1 0 3.257144 5.388173 3.965628 6 7 0 5.277050 7.434527 0.956558 7 7 0 4.369491 6.034451 2.467802 8 7 0 4.958074 7.079230 3.088878 9 7 0 2.047216 7.544762 8.477738 10 7 0 -0.367774 9.397654 15.460546 11 6 0 4.583823 6.294006 1.190464 12 6 0 5.490528 7.902974 2.173889 13 6 0 4.934251 7.174467 4.540269 14 6 0 3.530668 6.931660 5.060429 15 6 0 2.415907 8.011402 4.920379 16 6 0 1.057804 7.521381 4.582114 17 6 0 0.114240 8.377776 4.147399 18 6 0 0.348407 9.808775 4.259117 19 6 0 1.637501 10.186835 4.203020 20 6 0 2.661777 9.350701 4.358447 21 6 0 3.062565 7.583967 6.292789 22 6 0 2.279413 6.924837 7.358520 23 6 0 0.980531 5.534055 8.859941 24 6 0 1.311190 6.769193 9.346580 25 6 0 0.950140 7.317846 10.667413 26 6 0 0.332439 6.522217 11.641486 27 6 0 -0.010160 7.052488 12.875005 28 6 0 0.268331 8.396474 13.151347 29 6 0 0.890068 9.200413 12.190008 30 6 0 1.226983 8.659686 10.958149 31 6 0 -0.084026 8.951167 14.430544 32 1 0 4.227268 5.638208 0.409529 33 1 0 6.007570 8.813863 2.438666 34 1 0 0.825970 6.470179 4.700513 35 1 0 -0.477036 10.446101 4.570800 36 1 0 3.689901 8.376067 6.689436 37 1 0 0.405217 4.750892 9.331432 38 1 0 0.122521 5.476868 11.442773 39 1 0 -0.487379 6.433533 13.626258 40 1 0 1.103993 10.240036 12.411332 41 1 0 1.708234 9.272557 10.205405 42 1 0 5.317389 8.152116 4.821916 43 1 0 5.576973 6.395814 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124943 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701984 5.067637 4.278315 0.977931 0.000000 6 N 7.610768 7.028008 3.892604 4.851447 4.161981 7 N 5.593665 5.966539 3.876380 2.772019 1.974455 8 N 5.646377 6.180017 2.862184 2.969950 2.553728 9 N 2.567174 5.635002 5.382717 4.192955 5.145283 10 N 9.353320 11.743279 12.354603 11.737284 12.702327 11 C 6.847361 6.495158 4.322599 4.049416 3.206578 12 C 6.915331 6.811092 2.892421 4.277679 3.810847 13 C 4.690868 6.139951 2.742674 2.421592 2.516694 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672698 3.696246 2.422166 2.480042 2.915571 16 C 3.529958 2.338312 3.595453 2.806035 3.125336 17 C 4.630923 1.341323 3.983327 4.131399 4.341499 18 C 5.560866 2.407732 3.567461 5.047874 5.299869 19 C 5.762692 3.569359 2.346562 4.838797 5.070183 20 C 5.092039 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000961 4.696145 2.898167 3.850845 23 C 1.714327 5.957928 7.077759 4.493882 5.399866 24 C 2.543478 6.139332 6.694446 4.927459 5.886306 25 C 3.989183 7.168901 7.759403 6.383228 7.345736 26 C 4.701613 8.069773 9.094838 7.342860 8.292090 27 C 6.077725 9.154626 10.147689 8.678330 9.634429 28 C 6.764319 9.432933 10.042263 9.152676 10.117327 29 C 6.301566 8.686980 8.858992 8.413569 9.368920 30 C 4.985122 7.535808 7.637062 7.028446 7.982462 31 C 8.197998 10.696597 11.307986 10.583767 11.548715 32 H 7.359637 6.751373 5.281389 4.629673 3.694523 33 H 7.416772 7.309840 2.677529 4.962928 4.651001 34 H 2.934865 2.588973 4.471177 2.437634 2.760688 35 H 6.167524 2.684422 4.499447 6.011996 6.316088 36 H 3.746196 5.607771 3.092454 3.329522 4.066193 37 H 2.445132 6.539954 8.106524 5.261956 6.109948 38 H 4.422998 8.097032 9.421671 7.191104 8.108109 39 H 6.776184 9.930820 11.161850 9.469991 10.413549 40 H 7.129303 9.154557 9.010576 9.037035 9.975297 41 H 4.921204 7.096678 6.714310 6.584917 7.511484 42 H 5.274710 6.512139 2.259936 3.356485 3.552073 43 H 4.719449 6.961879 3.799332 2.588714 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617653 6.142445 0.000000 10 N 15.687051 14.232505 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420317 12 C 1.321707 2.198747 1.341367 7.191886 14.597569 13 C 3.609449 2.431812 1.454707 4.896504 12.341251 14 C 4.488261 2.868854 2.438500 3.775516 11.377232 15 C 4.922479 3.706745 3.268938 3.606728 10.989345 16 C 5.563653 4.201017 4.199685 4.019374 11.130722 17 C 6.142133 5.139979 5.125370 4.814784 11.369247 18 C 6.390264 5.798573 5.483512 5.080203 11.231827 19 C 5.600092 5.264698 4.682385 5.041987 11.461930 20 C 4.699385 4.181906 3.470499 4.539566 11.508127 21 C 5.779415 4.328924 3.756696 2.409662 9.955122 22 C 7.087364 5.392618 5.042708 1.300335 8.874979 23 C 9.194310 7.252233 7.177297 2.307995 7.766164 24 C 9.303934 7.563772 7.249464 1.377726 6.863549 25 C 10.631861 8.976229 8.576402 2.459623 5.388564 26 C 11.808860 10.034550 9.739295 3.741037 4.831527 27 C 13.044153 11.337002 10.975079 4.879661 3.508947 28 C 13.218376 11.684896 11.179540 5.072718 2.596034 29 C 12.188288 10.800509 10.192089 4.226243 3.509628 30 C 10.859829 9.426198 8.851232 2.840471 4.833159 31 C 14.580453 13.093825 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572256 16.179646 33 H 2.152411 3.226342 2.129124 7.332490 14.510519 34 H 5.895700 4.210867 4.476896 4.112614 11.214876 35 H 7.432484 6.882883 6.562952 5.482133 10.940647 36 H 6.022577 4.875162 4.031634 2.566614 9.718062 37 H 10.053614 8.029471 8.069644 3.351218 7.730197 38 H 11.847460 9.944736 9.784565 4.095372 5.635197 39 H 13.955354 12.176189 11.878816 5.845191 3.487826 40 H 12.509881 11.279371 10.571319 4.860795 3.489042 41 H 10.082459 8.799894 8.125092 2.466784 5.651722 42 H 3.931610 3.305279 2.069690 4.942463 12.126536 43 H 4.146897 2.792821 2.085988 5.114045 12.434294 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061079 3.621687 1.516433 0.000000 15 C 4.643444 4.124107 2.680859 1.558252 0.000000 16 C 5.044060 5.059071 3.892164 2.586815 1.482898 17 C 5.750020 5.746708 4.983454 3.820583 2.455483 18 C 6.301506 5.866998 5.296092 4.364250 2.818222 19 C 5.736761 4.917236 4.478467 3.862046 2.419304 20 C 4.803515 3.856168 3.151696 2.664491 1.473072 21 C 5.478315 4.791879 2.596580 1.470828 1.576190 22 C 6.614617 6.176439 3.879822 2.616659 2.672786 23 C 8.507768 8.405661 6.081318 4.784641 4.870082 24 C 8.801031 8.378534 6.032533 4.829448 4.728080 25 C 10.201199 9.648702 7.309966 6.184378 5.971423 26 C 11.284954 10.869580 8.487013 7.328480 7.192481 27 C 12.578094 12.062122 9.691744 8.580190 8.371463 28 C 12.888233 12.166325 9.869892 8.845986 8.515233 29 C 11.961647 11.098208 8.886979 7.934161 7.522596 30 C 10.595871 9.793552 7.559028 6.563241 6.187769 31 C 14.288073 13.505552 11.231977 10.244192 9.878060 32 H 1.080307 3.136552 4.463511 4.877412 5.409329 33 H 3.151943 1.080351 2.873389 4.068338 4.438793 34 H 5.145186 5.494983 4.171292 2.767290 2.225221 35 H 7.367418 6.915525 6.323492 5.352824 3.797247 36 H 5.947500 4.884285 2.758835 2.182964 2.210341 37 H 9.279941 9.328796 7.024323 5.724129 5.842190 38 H 11.210743 10.982427 8.583657 7.380122 7.363770 39 H 13.430767 13.001976 10.606519 9.474505 9.311878 40 H 12.393072 11.380193 9.274817 8.418424 7.924790 41 H 9.920178 8.982581 6.848572 5.939010 5.479308 42 H 4.144651 2.665351 1.087160 2.176873 2.906561 43 H 3.899541 3.168856 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629444 2.650218 22 C 3.091379 4.136461 4.653191 4.583652 3.877042 23 C 4.717546 5.571828 6.311925 6.615655 6.136516 24 C 4.830128 5.572407 6.004023 6.184090 5.776655 25 C 6.089654 6.658285 6.901671 7.105768 6.845820 26 C 7.166535 7.723474 8.080908 8.394247 8.152840 27 C 8.374512 8.828532 9.053133 9.367083 9.216984 28 C 8.649902 9.005286 9.004041 9.227815 9.162654 29 C 7.792775 8.121712 7.972611 8.082306 8.030872 30 C 6.479058 6.906808 6.853417 6.937758 6.789124 31 C 10.016968 10.301027 10.216673 10.444749 10.447306 32 H 5.567971 6.196282 6.874484 6.464324 5.641570 33 H 5.546626 6.151527 6.027439 4.908717 3.894622 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727721 37 H 5.536922 6.333495 7.163364 7.574207 7.140090 38 H 7.219656 7.850976 8.391743 8.768865 8.464165 39 H 9.239456 9.694885 9.991703 10.363388 10.213686 40 H 8.287936 8.528787 8.198506 8.225804 8.250246 41 H 5.925461 6.327787 6.123316 6.072029 5.924717 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305177 7.330623 9.053265 9.468555 10.898850 33 H 5.003994 6.455426 8.789826 8.599764 9.773839 34 H 2.962806 3.063366 4.266270 4.680896 6.028088 35 H 4.866809 5.269601 6.682023 6.286930 6.999393 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199572 7.344297 43 H 3.083857 4.111747 6.089263 6.130093 7.404851 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920907 13.241755 13.624799 12.751702 11.375607 33 H 11.052178 12.175084 12.160370 11.019388 9.770331 34 H 6.958691 8.237749 8.685514 7.971877 6.641744 35 H 8.126913 8.983007 8.853379 7.840475 6.847860 36 H 6.263554 7.328273 7.311898 6.226950 4.936428 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718241 9.743311 8.659612 7.392050 43 H 8.494870 9.710506 9.964026 9.061197 7.747569 31 32 33 34 35 31 C 0.000000 32 H 15.038345 0.000000 33 H 13.451079 4.167932 0.000000 34 H 10.082504 5.538371 6.120277 0.000000 35 H 9.980172 7.909645 7.018569 4.186001 0.000000 36 H 8.631223 6.871817 4.861306 3.973705 5.112438 37 H 6.624396 9.746577 9.767513 4.957660 7.475119 38 H 4.586959 11.773167 11.262472 6.851246 8.501574 39 H 2.673584 14.054976 13.153423 9.021926 9.904652 40 H 2.673909 13.227809 11.204155 8.587540 8.001003 41 H 4.600792 10.747708 8.889146 6.239836 6.156410 42 H 11.051674 5.193964 2.567905 4.797551 6.237049 43 H 11.325509 4.806540 3.519901 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612547 2.250493 0.000000 39 H 8.327221 4.698248 2.460648 0.000000 40 H 6.549915 6.332833 4.958746 4.300927 0.000000 41 H 4.134337 4.786141 4.295675 4.958126 2.483391 42 H 2.487268 7.485552 8.830592 10.684816 8.928121 43 H 3.236240 6.968636 8.521815 10.577386 9.503017 41 42 43 41 H 0.000000 42 H 6.577488 0.000000 43 H 7.124369 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333715521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000005 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000188 -0.000000110 -0.000000912 2 9 -0.000000442 0.000001097 0.000000342 3 9 -0.000000467 0.000001403 0.000000782 4 8 -0.000000063 0.000000954 -0.000000789 5 1 -0.000000044 0.000001316 -0.000001092 6 7 -0.000000490 0.000002638 -0.000000228 7 7 -0.000000153 0.000001966 -0.000000825 8 7 -0.000000163 0.000001815 -0.000000301 9 7 0.000000178 -0.000000682 0.000000054 10 7 0.000000521 -0.000003808 0.000001040 11 6 -0.000000167 0.000002696 -0.000000884 12 6 -0.000000514 0.000002255 -0.000000224 13 6 -0.000000142 0.000001212 -0.000000356 14 6 -0.000000175 0.000000821 -0.000000373 15 6 -0.000000357 0.000000996 0.000000118 16 6 0.000000014 0.000000884 0.000000145 17 6 -0.000000002 0.000000822 0.000000553 18 6 -0.000000409 0.000001192 0.000000944 19 6 -0.000000104 0.000001090 0.000001204 20 6 -0.000000163 0.000001024 0.000000712 21 6 -0.000000012 0.000000374 -0.000000117 22 6 0.000000003 -0.000000244 -0.000000431 23 6 0.000000193 -0.000000882 -0.000000793 24 6 0.000000174 -0.000001128 -0.000000208 25 6 0.000000267 -0.000001698 -0.000000054 26 6 0.000000348 -0.000002116 -0.000000306 27 6 0.000000450 -0.000002618 -0.000000114 28 6 0.000000394 -0.000002674 0.000000627 29 6 0.000000267 -0.000002432 0.000000860 30 6 0.000000235 -0.000001745 0.000000579 31 6 0.000000470 -0.000003423 0.000000425 32 1 -0.000000304 0.000002891 -0.000000935 33 1 -0.000000405 0.000002125 0.000000254 34 1 -0.000000087 0.000000964 -0.000000402 35 1 -0.000000414 0.000000901 0.000001420 36 1 -0.000000059 0.000000162 0.000000242 37 1 0.000000335 -0.000001144 -0.000001083 38 1 0.000000397 -0.000002048 -0.000000784 39 1 0.000000504 -0.000003023 -0.000000332 40 1 0.000000277 -0.000002447 0.000001208 41 1 0.000000168 -0.000001446 0.000000755 42 1 -0.000000183 0.000001051 0.000000012 43 1 -0.000000066 0.000001021 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003808 RMS 0.000001124 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 0.000000084 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 26 27 28 51 53 117 DE= 1.59D-11 DEPred=-6.08D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00109 0.00307 0.00351 0.00524 Eigenvalues --- 0.00826 0.01516 0.01531 0.01623 0.01735 Eigenvalues --- 0.01801 0.01877 0.01944 0.01971 0.02073 Eigenvalues --- 0.02089 0.02114 0.02144 0.02154 0.02184 Eigenvalues --- 0.02198 0.02206 0.02225 0.02264 0.02351 Eigenvalues --- 0.02397 0.02497 0.02523 0.02602 0.02734 Eigenvalues --- 0.02997 0.03449 0.04304 0.05177 0.05462 Eigenvalues --- 0.05884 0.06094 0.06632 0.06736 0.07500 Eigenvalues --- 0.07841 0.07958 0.09118 0.09776 0.11871 Eigenvalues --- 0.12853 0.13909 0.15204 0.15588 0.15886 Eigenvalues --- 0.15964 0.15993 0.16004 0.16011 0.16076 Eigenvalues --- 0.16396 0.16918 0.18253 0.19294 0.21159 Eigenvalues --- 0.21696 0.22042 0.22318 0.22819 0.23662 Eigenvalues --- 0.23911 0.24242 0.24331 0.24721 0.24980 Eigenvalues --- 0.25130 0.25432 0.25836 0.27226 0.27696 Eigenvalues --- 0.28484 0.29129 0.31021 0.31177 0.32112 Eigenvalues --- 0.32552 0.33227 0.34112 0.34646 0.34786 Eigenvalues --- 0.34952 0.35113 0.35227 0.35332 0.35363 Eigenvalues --- 0.35423 0.35451 0.35551 0.35765 0.35952 Eigenvalues --- 0.36031 0.36129 0.37728 0.39891 0.41919 Eigenvalues --- 0.42517 0.43758 0.44550 0.45634 0.46024 Eigenvalues --- 0.46345 0.46964 0.48050 0.48477 0.49516 Eigenvalues --- 0.50140 0.51360 0.51727 0.52202 0.53446 Eigenvalues --- 0.55053 0.55470 0.56720 0.58889 0.60053 Eigenvalues --- 0.64336 0.66260 1.29327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.72695898D-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: 0.02625 0.97375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49767 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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-0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value 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 0.000011 0.000004 NO Predicted change in Energy=-9.417557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612529 5.315351 7.281437 2 9 0 -1.115676 7.945794 3.831397 3 9 0 3.888851 9.618384 3.864472 4 8 0 3.105101 5.629127 4.901137 5 1 0 3.257149 5.388173 3.965631 6 7 0 5.277050 7.434517 0.956555 7 7 0 4.369495 6.034446 2.467804 8 7 0 4.958075 7.079230 3.088875 9 7 0 2.047216 7.544766 8.477736 10 7 0 -0.367781 9.397648 15.460545 11 6 0 4.583827 6.293995 1.190466 12 6 0 5.490527 7.902972 2.173883 13 6 0 4.934251 7.174473 4.540266 14 6 0 3.530668 6.931666 5.060427 15 6 0 2.415905 8.011404 4.920377 16 6 0 1.057801 7.521382 4.582116 17 6 0 0.114233 8.377776 4.147407 18 6 0 0.348401 9.808776 4.259128 19 6 0 1.637494 10.186833 4.203019 20 6 0 2.661774 9.350702 4.358441 21 6 0 3.062565 7.583974 6.292787 22 6 0 2.279418 6.924841 7.358519 23 6 0 0.980543 5.534053 8.859943 24 6 0 1.311194 6.769194 9.346580 25 6 0 0.950141 7.317847 10.667412 26 6 0 0.332424 6.522221 11.641478 27 6 0 -0.010176 7.052490 12.874997 28 6 0 0.268327 8.396472 13.151345 29 6 0 0.890079 9.200410 12.190014 30 6 0 1.226996 8.659683 10.958155 31 6 0 -0.084032 8.951164 14.430542 32 1 0 4.227274 5.638192 0.409533 33 1 0 6.007567 8.813863 2.438657 34 1 0 0.825969 6.470180 4.700515 35 1 0 -0.477038 10.446102 4.570821 36 1 0 3.689901 8.376075 6.689432 37 1 0 0.405235 4.750886 9.331435 38 1 0 0.122495 5.476875 11.442759 39 1 0 -0.487406 6.433537 13.626244 40 1 0 1.104012 10.240029 12.411342 41 1 0 1.708257 9.272553 10.205416 42 1 0 5.317390 8.152122 4.821911 43 1 0 5.576972 6.395821 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124949 0.000000 3 F 5.947553 5.276736 0.000000 4 O 2.827023 4.932164 4.195606 0.000000 5 H 3.701979 5.067646 4.278313 0.977931 0.000000 6 N 7.610764 7.028020 3.892602 4.851445 4.161978 7 N 5.593659 5.966551 3.876378 2.772018 1.974454 8 N 5.646372 6.180026 2.862183 2.969949 2.553727 9 N 2.567173 5.634995 5.382724 4.192954 5.145282 10 N 9.353319 11.743266 12.354617 11.737281 12.702324 11 C 6.847357 6.495174 4.322599 4.049415 3.206576 12 C 6.915327 6.811101 2.892420 4.277678 3.810846 13 C 4.690863 6.139955 2.742674 2.421592 2.516693 14 C 3.350316 4.911973 2.962610 1.379524 1.912004 15 C 3.672699 3.696247 2.422167 2.480041 2.915573 16 C 3.529962 2.338313 3.595452 2.806036 3.125342 17 C 4.630927 1.341323 3.983328 4.131400 4.341507 18 C 5.560867 2.407733 3.567463 5.047874 5.299876 19 C 5.762692 3.569356 2.346563 4.838793 5.070184 20 C 5.092041 4.064563 1.349584 3.786975 4.026215 21 C 2.868220 4.862823 3.273880 2.399984 3.205473 22 C 1.743887 5.000959 4.696149 2.898164 3.850844 23 C 1.714327 5.957927 7.077764 4.493877 5.399861 24 C 2.543477 6.139326 6.694454 4.927456 5.886303 25 C 3.989182 7.168892 7.759413 6.383225 7.345733 26 C 4.701612 8.069753 9.094846 7.342857 8.292087 27 C 6.077724 9.154606 10.147699 8.678327 9.634426 28 C 6.764319 9.432921 10.042275 9.152673 10.117325 29 C 6.301567 8.686978 8.859006 8.413567 9.368919 30 C 4.985123 7.535809 7.637076 7.028444 7.982461 31 C 8.197997 10.696584 11.307998 10.583764 11.548712 32 H 7.359632 6.751392 5.281388 4.629671 3.694521 33 H 7.416769 7.309846 2.677528 4.962928 4.651000 34 H 2.934870 2.588974 4.471175 2.437634 2.760693 35 H 6.167523 2.684427 4.499448 6.011994 6.316094 36 H 3.746195 5.607769 3.092461 3.329521 4.066193 37 H 2.445132 6.539956 8.106528 5.261951 6.109943 38 H 4.422996 8.097003 9.421676 7.191102 8.108105 39 H 6.776182 9.930794 11.161858 9.469988 10.413545 40 H 7.129303 9.154561 9.010592 9.037032 9.975296 41 H 4.921206 7.096690 6.714326 6.584915 7.511484 42 H 5.274707 6.512144 2.259941 3.356486 3.552073 43 H 4.719439 6.961881 3.799334 2.588713 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617653 6.142446 0.000000 10 N 15.687056 14.232506 13.667407 7.617414 0.000000 11 C 1.355014 1.320946 2.088209 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191888 14.597575 13 C 3.609449 2.431812 1.454708 4.896505 12.341254 14 C 4.488260 2.868855 2.438500 3.775516 11.377233 15 C 4.922483 3.706749 3.268941 3.606728 10.989345 16 C 5.563659 4.201025 4.199690 4.019371 11.130717 17 C 6.142146 5.139992 5.125379 4.814777 11.369237 18 C 6.390280 5.798586 5.483521 5.080194 11.231815 19 C 5.600102 5.264705 4.682389 5.041983 11.461929 20 C 4.699390 4.181910 3.470502 4.539568 11.508132 21 C 5.779416 4.328925 3.756697 2.409663 9.955123 22 C 7.087363 5.392617 5.042707 1.300335 8.874979 23 C 9.194307 7.252229 7.177294 2.307995 7.766163 24 C 9.303934 7.563770 7.249464 1.377726 6.863548 25 C 10.631863 8.976228 8.576403 2.459623 5.388563 26 C 11.808861 10.034548 9.739297 3.741039 4.831526 27 C 13.044155 11.337001 10.975081 4.879662 3.508947 28 C 13.218380 11.684896 11.179542 5.072718 2.596034 29 C 12.188294 10.800510 10.192091 4.226242 3.509628 30 C 10.859833 9.426199 8.851234 2.840471 4.833158 31 C 14.580458 13.093824 12.552305 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572257 16.179648 33 H 2.152412 3.226343 2.129124 7.332494 14.510528 34 H 5.895703 4.210871 4.476898 4.112612 11.214872 35 H 7.432502 6.882897 6.562960 5.482116 10.940625 36 H 6.022579 4.875163 4.031635 2.566617 9.718067 37 H 10.053610 8.029465 8.069639 3.351219 7.730196 38 H 11.847459 9.944733 9.784567 4.095374 5.635196 39 H 13.955355 12.176187 11.878818 5.845192 3.487826 40 H 12.509888 11.279373 10.571321 4.860795 3.489042 41 H 10.082465 8.799896 8.125093 2.466783 5.651721 42 H 3.931610 3.305280 2.069690 4.942467 12.126543 43 H 4.146896 2.792819 2.085987 5.114043 12.434292 11 12 13 14 15 11 C 0.000000 12 C 2.092372 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643449 4.124110 2.680859 1.558250 0.000000 16 C 5.044069 5.059076 3.892167 2.586815 1.482898 17 C 5.750036 5.746718 4.983458 3.820584 2.455484 18 C 6.301524 5.867009 5.296095 4.364249 2.818222 19 C 5.736771 4.917242 4.478466 3.862042 2.419301 20 C 4.803521 3.856171 3.151696 2.664489 1.473073 21 C 5.478317 4.791881 2.596580 1.470828 1.576190 22 C 6.614617 6.176440 3.879820 2.616658 2.672786 23 C 8.507764 8.405660 6.081315 4.784640 4.870083 24 C 8.801030 8.378535 6.032532 4.829448 4.728080 25 C 10.201199 9.648705 7.309966 6.184378 5.971423 26 C 11.284953 10.869583 8.487016 7.328481 7.192479 27 C 12.578094 12.062126 9.691748 8.580191 8.371461 28 C 12.888234 12.166329 9.869894 8.845987 8.515233 29 C 11.961651 11.098213 8.886979 7.934161 7.522599 30 C 10.595874 9.793556 7.559027 6.563242 6.187773 31 C 14.288074 13.505557 11.231979 10.244192 9.878060 32 H 1.080307 3.136553 4.463511 4.877412 5.409335 33 H 3.151944 1.080351 2.873390 4.068338 4.438796 34 H 5.145190 5.494985 4.171293 2.767291 2.225221 35 H 7.367438 6.915536 6.323491 5.352820 3.797244 36 H 5.947503 4.884287 2.758835 2.182964 2.210341 37 H 9.279935 9.328793 7.024319 5.724128 5.842191 38 H 11.210740 10.982430 8.583662 7.380124 7.363765 39 H 13.430765 13.001980 10.606524 9.474506 9.311874 40 H 12.393077 11.380198 9.274815 8.418425 7.924796 41 H 9.920184 8.982585 6.848570 5.939011 5.479316 42 H 4.144652 2.665352 1.087160 2.176874 2.906563 43 H 3.899539 3.168856 1.093435 2.117680 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753977 2.365608 1.344559 0.000000 20 C 2.443189 2.735157 2.360379 1.331322 0.000000 21 C 2.636169 3.731680 4.056131 3.629440 2.650218 22 C 3.091378 4.136458 4.653185 4.583649 3.877044 23 C 4.717546 5.571826 6.311922 6.615655 6.136519 24 C 4.830125 5.572400 6.004015 6.184088 5.776658 25 C 6.089650 6.658277 6.901661 7.105766 6.845824 26 C 7.166525 7.723457 8.080890 8.394240 8.152840 27 C 8.374503 8.828515 9.053115 9.367076 9.216985 28 C 8.649898 9.005276 9.004029 9.227814 9.162658 29 C 7.792777 8.121710 7.972608 8.082311 8.030879 30 C 6.479061 6.906808 6.853416 6.937763 6.789132 31 C 10.016963 10.301016 10.216661 10.444747 10.447310 32 H 5.567981 6.196300 6.874504 6.464335 5.641578 33 H 5.546630 6.151535 6.027448 4.908722 3.894624 34 H 1.082955 2.109839 3.401341 3.836612 3.432871 35 H 3.303006 2.192453 1.088433 2.161885 3.331238 36 H 3.478394 4.387173 4.373172 3.697765 2.727721 37 H 5.536923 6.333495 7.163364 7.574208 7.140094 38 H 7.219642 7.850953 8.391720 8.768852 8.464162 39 H 9.239444 9.694864 9.991680 10.363378 10.213685 40 H 8.287940 8.528790 8.198507 8.225813 8.250257 41 H 5.925470 6.327797 6.123324 6.072042 5.924730 42 H 4.312705 5.251543 5.268024 4.250259 2.950202 43 H 4.672539 5.867711 6.283112 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865235 3.587506 2.539644 1.475120 0.000000 26 C 6.098318 4.721930 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405432 3.778360 2.421994 28 C 7.450352 6.306109 5.207382 4.267534 2.792530 29 C 6.489210 5.518316 4.953759 3.764740 2.421976 30 C 5.127585 4.132148 3.772638 2.485601 1.400609 31 C 8.831384 7.726926 6.621295 5.705639 4.230648 32 H 6.305179 7.330622 9.053261 9.468553 10.898850 33 H 5.003996 6.455427 8.789826 8.599766 9.773844 34 H 2.962807 3.063367 4.266270 4.680894 6.028086 35 H 4.866799 5.269591 6.682016 6.286915 6.999375 36 H 1.085497 2.131483 4.486516 3.911617 4.944741 37 H 4.931650 3.482964 1.080108 2.212365 2.944664 38 H 6.293338 4.840449 2.722216 2.734422 2.162254 39 H 8.228329 6.868848 5.067699 4.654369 3.406352 40 H 6.951782 6.156547 5.896939 4.634910 3.406481 41 H 4.471479 3.734006 4.039338 2.676204 2.146871 42 H 2.751455 4.143655 6.478289 6.199574 7.344302 43 H 3.083855 4.111742 6.089256 6.130089 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415768 2.790689 2.407988 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920904 13.241753 13.624799 12.751706 11.375610 33 H 11.052184 12.175091 12.160377 11.019395 9.770336 34 H 6.958682 8.237741 8.685510 7.971879 6.641747 35 H 8.126885 8.982979 8.853358 7.840463 6.847851 36 H 6.263560 7.328278 7.311902 6.226953 4.936429 37 H 2.911911 4.245795 5.282116 5.310819 4.312795 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874292 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147847 1.083438 42 H 8.603078 9.718248 9.743316 8.659615 7.392052 43 H 8.494872 9.710508 9.964024 9.061192 7.747563 31 32 33 34 35 31 C 0.000000 32 H 15.038345 0.000000 33 H 13.451086 4.167934 0.000000 34 H 10.082500 5.538376 6.120278 0.000000 35 H 9.980150 7.909669 7.018577 4.186001 0.000000 36 H 8.631227 6.871819 4.861308 3.973705 5.112427 37 H 6.624395 9.746570 9.767512 4.957661 7.475115 38 H 4.586958 11.773161 11.262479 6.851233 8.501541 39 H 2.673585 14.054972 13.153430 9.021914 9.904619 40 H 2.673909 13.227815 11.204162 8.587545 8.000998 41 H 4.600791 10.747714 8.889151 6.239845 6.156411 42 H 11.051679 5.193965 2.567906 4.797554 6.237049 43 H 11.325508 4.806538 3.519903 4.758667 7.294334 36 37 38 39 40 36 H 0.000000 37 H 5.559785 0.000000 38 H 6.612554 2.250487 0.000000 39 H 8.327227 4.698245 2.460647 0.000000 40 H 6.549916 6.332835 4.958747 4.300928 0.000000 41 H 4.134336 4.786144 4.295676 4.958126 2.483391 42 H 2.487269 7.485551 8.830602 10.684825 8.928123 43 H 3.236238 6.968626 8.521820 10.577390 9.503009 41 42 43 41 H 0.000000 42 H 6.577487 0.000000 43 H 7.124360 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332826210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000013 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3155 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2022 751. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000020 -0.000000274 -0.000001056 2 9 -0.000000280 0.000001122 0.000000540 3 9 -0.000000485 0.000001483 0.000000696 4 8 0.000000173 0.000001214 -0.000000370 5 1 -0.000000040 0.000001368 -0.000001467 6 7 -0.000000328 0.000002847 -0.000000539 7 7 -0.000000058 0.000002036 -0.000000548 8 7 -0.000000363 0.000001478 -0.000000467 9 7 -0.000000051 -0.000000799 0.000000254 10 7 0.000000509 -0.000003771 0.000000893 11 6 -0.000000063 0.000003269 -0.000000426 12 6 -0.000000611 0.000001628 -0.000000434 13 6 -0.000000345 0.000001263 -0.000000554 14 6 -0.000000305 -0.000000029 -0.000000400 15 6 -0.000000105 0.000001612 -0.000000025 16 6 -0.000000276 0.000000744 0.000000038 17 6 -0.000000023 0.000001043 0.000000450 18 6 -0.000000375 0.000000748 0.000000727 19 6 -0.000000042 0.000001664 0.000001372 20 6 -0.000000380 0.000000714 0.000000852 21 6 0.000000149 0.000000345 -0.000000018 22 6 -0.000000148 -0.000000471 -0.000000153 23 6 0.000000434 -0.000000643 -0.000000893 24 6 0.000000281 -0.000000888 -0.000000228 25 6 0.000000279 -0.000001542 -0.000000091 26 6 0.000000575 -0.000001943 -0.000000481 27 6 0.000000476 -0.000002443 -0.000000071 28 6 0.000000404 -0.000002754 0.000000491 29 6 0.000000168 -0.000002518 0.000000906 30 6 0.000000107 -0.000002172 0.000000355 31 6 0.000000377 -0.000003383 0.000000954 32 1 -0.000000304 0.000002920 -0.000000988 33 1 -0.000000393 0.000002163 0.000000205 34 1 -0.000000103 0.000000866 -0.000000411 35 1 -0.000000399 0.000000882 0.000001411 36 1 -0.000000042 0.000000278 0.000000341 37 1 0.000000347 -0.000001147 -0.000001095 38 1 0.000000468 -0.000002119 -0.000000798 39 1 0.000000523 -0.000002973 -0.000000258 40 1 0.000000220 -0.000002426 0.000001261 41 1 0.000000192 -0.000001459 0.000000651 42 1 -0.000000282 0.000001133 0.000000047 43 1 0.000000098 0.000000931 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003771 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000134 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 26 28 51 53 118 DE= 7.73D-12 DEPred=-9.42D-12 R=-8.21D-01 Trust test=-8.21D-01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00116 0.00226 0.00478 0.00783 Eigenvalues --- 0.00892 0.01484 0.01550 0.01610 0.01713 Eigenvalues --- 0.01816 0.01901 0.01940 0.02030 0.02079 Eigenvalues --- 0.02086 0.02110 0.02144 0.02155 0.02185 Eigenvalues --- 0.02199 0.02205 0.02223 0.02259 0.02349 Eigenvalues --- 0.02443 0.02498 0.02521 0.02602 0.02759 Eigenvalues --- 0.02926 0.03468 0.04569 0.05136 0.05523 Eigenvalues --- 0.05928 0.06134 0.06785 0.06887 0.07499 Eigenvalues --- 0.07873 0.08031 0.09144 0.10590 0.12147 Eigenvalues --- 0.12926 0.14056 0.15428 0.15506 0.15897 Eigenvalues --- 0.15971 0.15994 0.16005 0.16019 0.16079 Eigenvalues --- 0.16464 0.16720 0.18287 0.19153 0.21129 Eigenvalues --- 0.21960 0.22096 0.22634 0.22978 0.23669 Eigenvalues --- 0.23981 0.24309 0.24377 0.24721 0.24981 Eigenvalues --- 0.25127 0.25411 0.25904 0.27263 0.28345 Eigenvalues --- 0.29151 0.29861 0.30958 0.31700 0.32460 Eigenvalues --- 0.32763 0.33277 0.34218 0.34628 0.34777 Eigenvalues --- 0.35080 0.35100 0.35272 0.35340 0.35365 Eigenvalues --- 0.35430 0.35452 0.35555 0.35792 0.35966 Eigenvalues --- 0.36113 0.36303 0.37518 0.39959 0.41984 Eigenvalues --- 0.42513 0.43946 0.45056 0.45613 0.45949 Eigenvalues --- 0.46353 0.46944 0.48191 0.48564 0.49731 Eigenvalues --- 0.50198 0.51291 0.51712 0.52102 0.53503 Eigenvalues --- 0.54993 0.55282 0.56730 0.58793 0.60261 Eigenvalues --- 0.64308 0.67052 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.53264761D-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: 0.57298 0.42702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53474 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00001 0.00001 1.84803 R6 2.60692 -0.00000 -0.00000 -0.00001 -0.00001 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56060 R8 2.49767 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60353 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00001 0.00001 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78371 -0.00000 -0.00000 -0.00000 -0.00001 2.78370 R25 2.97857 0.00000 0.00000 0.00001 0.00001 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51583 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00563 -0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 -0.00000 -0.00000 -0.00001 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14092 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14123 D108 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000044 0.000004 NO Predicted change in Energy=-6.425194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612485 5.315345 7.281430 2 9 0 -1.115672 7.945733 3.831396 3 9 0 3.888827 9.618398 3.864493 4 8 0 3.105126 5.629108 4.901133 5 1 0 3.257152 5.388178 3.965614 6 7 0 5.277061 7.434565 0.956559 7 7 0 4.369511 6.034469 2.467792 8 7 0 4.958078 7.079249 3.088877 9 7 0 2.047216 7.544746 8.477740 10 7 0 -0.367741 9.397688 15.460544 11 6 0 4.583847 6.294037 1.190457 12 6 0 5.490526 7.903004 2.173895 13 6 0 4.934252 7.174484 4.540269 14 6 0 3.530674 6.931647 5.060432 15 6 0 2.415905 8.011384 4.920378 16 6 0 1.057809 7.521344 4.582110 17 6 0 0.114236 8.377729 4.147397 18 6 0 0.348380 9.808732 4.259117 19 6 0 1.637469 10.186817 4.203044 20 6 0 2.661755 9.350689 4.358457 21 6 0 3.062563 7.583951 6.292792 22 6 0 2.279405 6.924821 7.358520 23 6 0 0.980505 5.534055 8.859937 24 6 0 1.311180 6.769187 9.346580 25 6 0 0.950138 7.317846 10.667412 26 6 0 0.332370 6.522246 11.641465 27 6 0 -0.010220 7.052524 12.874984 28 6 0 0.268349 8.396488 13.151348 29 6 0 0.890155 9.200397 12.190030 30 6 0 1.227058 8.659663 10.958169 31 6 0 -0.084000 8.951191 14.430545 32 1 0 4.227305 5.638240 0.409515 33 1 0 6.007554 8.813900 2.438679 34 1 0 0.825988 6.470139 4.700504 35 1 0 -0.477079 10.446042 4.570788 36 1 0 3.689891 8.376056 6.689445 37 1 0 0.405186 4.750895 9.331427 38 1 0 0.122388 5.476912 11.442736 39 1 0 -0.487495 6.433592 13.626220 40 1 0 1.104143 10.240003 12.411371 41 1 0 1.708362 9.272512 10.205440 42 1 0 5.317360 8.152145 4.821914 43 1 0 5.576998 6.395850 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124892 0.000000 3 F 5.947559 5.276733 0.000000 4 O 2.827055 4.932162 4.195622 0.000000 5 H 3.702008 5.067612 4.278317 0.977934 0.000000 6 N 7.610795 7.028016 3.892608 4.851457 4.161988 7 N 5.593696 5.966538 3.876388 2.772027 1.974463 8 N 5.646401 6.180013 2.862194 2.969951 2.553730 9 N 2.567173 5.634994 5.382714 4.192965 5.145290 10 N 9.353327 11.743282 12.354573 11.737298 12.702340 11 C 6.847392 6.495165 4.322603 4.049427 3.206587 12 C 6.915352 6.811093 2.892428 4.277682 3.810849 13 C 4.690895 6.139943 2.742682 2.421592 2.516701 14 C 3.350330 4.911968 2.962629 1.379520 1.911999 15 C 3.672693 3.696245 2.422166 2.480047 2.915558 16 C 3.529933 2.338311 3.595451 2.806036 3.125311 17 C 4.630887 1.341324 3.983319 4.131399 4.341472 18 C 5.560833 2.407729 3.567453 5.047879 5.299848 19 C 5.762667 3.569365 2.346557 4.838808 5.070176 20 C 5.092027 4.064560 1.349583 3.786983 4.026204 21 C 2.868224 4.862819 3.273885 2.399987 3.205470 22 C 1.743886 5.000941 4.696149 2.898178 3.850853 23 C 1.714327 5.957883 7.077757 4.493905 5.399889 24 C 2.543480 6.139310 6.694441 4.927477 5.886322 25 C 3.989184 7.168887 7.759391 6.383243 7.345749 26 C 4.701618 8.069717 9.094825 7.342885 8.292114 27 C 6.077731 9.154580 10.147671 8.678352 9.634451 28 C 6.764325 9.432933 10.042241 9.152691 10.117341 29 C 6.301567 8.687019 8.858968 8.413574 9.368922 30 C 4.985121 7.535846 7.637043 7.028449 7.982463 31 C 8.198005 10.696600 11.307960 10.583783 11.548729 32 H 7.359671 6.751385 5.281392 4.629687 3.694533 33 H 7.416789 7.309837 2.677530 4.962929 4.651001 34 H 2.934843 2.588971 4.471178 2.437633 2.760663 35 H 6.167489 2.684408 4.499443 6.012003 6.316067 36 H 3.746200 5.607768 3.092466 3.329525 4.066194 37 H 2.445130 6.539904 8.106522 5.261981 6.109974 38 H 4.423004 8.096936 9.421663 7.191138 8.108142 39 H 6.776191 9.930749 11.161832 9.470020 10.413577 40 H 7.129303 9.154629 9.010548 9.037032 9.975292 41 H 4.921200 7.096757 6.714289 6.584909 7.511473 42 H 5.274728 6.512115 2.259925 3.356482 3.552074 43 H 4.719501 6.961883 3.799337 2.588728 2.717716 6 7 8 9 10 6 N 0.000000 7 N 2.251165 0.000000 8 N 2.185127 1.350453 0.000000 9 N 8.186097 6.617663 6.142446 0.000000 10 N 15.687040 14.232512 13.667394 7.617412 0.000000 11 C 1.355012 1.320947 2.088206 7.816857 15.420320 12 C 1.321706 2.198744 1.341367 7.191884 14.597548 13 C 3.609451 2.431816 1.454708 4.896503 12.341239 14 C 4.488270 2.868860 2.438503 3.775517 11.377228 15 C 4.922479 3.706744 3.268932 3.606730 10.989341 16 C 5.563652 4.201012 4.199677 4.019379 11.130732 17 C 6.142130 5.139971 5.125360 4.814784 11.369253 18 C 6.390262 5.798568 5.483507 5.080202 11.231820 19 C 5.600106 5.264708 4.682392 5.041969 11.461889 20 C 4.699390 4.181909 3.470500 4.539557 11.508101 21 C 5.779420 4.328930 3.756697 2.409661 9.955115 22 C 7.087374 5.392632 5.042716 1.300335 8.874979 23 C 9.194330 7.252261 7.177314 2.307991 7.766173 24 C 9.303945 7.563790 7.249472 1.377724 6.863552 25 C 10.631865 8.976243 8.576404 2.459620 5.388568 26 C 11.808874 10.034576 9.739312 3.741038 4.831530 27 C 13.044161 11.337024 10.975089 4.879660 3.508951 28 C 13.218373 11.684907 11.179535 5.072716 2.596035 29 C 12.188272 10.800506 10.192068 4.226236 3.509628 30 C 10.859815 9.426195 8.851213 2.840463 4.833161 31 C 14.580446 13.093834 12.552296 6.477350 1.157915 32 H 2.151286 2.100887 3.128820 8.572269 16.179660 33 H 2.152408 3.226340 2.129125 7.332481 14.510485 34 H 5.895701 4.210863 4.476888 4.112625 11.214901 35 H 7.432481 6.882878 6.562948 5.482140 10.940648 36 H 6.022582 4.875169 4.031638 2.566603 9.718039 37 H 10.053639 8.029503 8.069664 3.351215 7.730212 38 H 11.847488 9.944774 9.784597 4.095376 5.635201 39 H 13.955370 12.176220 11.878836 5.845193 3.487829 40 H 12.509853 11.279357 10.571285 4.860787 3.489040 41 H 10.082433 8.799877 8.125056 2.466769 5.651725 42 H 3.931605 3.305279 2.069689 4.942452 12.126508 43 H 4.146899 2.792837 2.085991 5.114050 12.434286 11 12 13 14 15 11 C 0.000000 12 C 2.092365 0.000000 13 C 3.481266 2.537698 0.000000 14 C 4.061087 3.621692 1.516433 0.000000 15 C 4.643443 4.124101 2.680850 1.558255 0.000000 16 C 5.044059 5.059065 3.892155 2.586812 1.482898 17 C 5.750016 5.746700 4.983443 3.820580 2.455481 18 C 6.301502 5.866993 5.296086 4.364254 2.818223 19 C 5.736773 4.917245 4.478465 3.862055 2.419306 20 C 4.803518 3.856170 3.151693 2.664499 1.473070 21 C 5.478321 4.791880 2.596578 1.470829 1.576193 22 C 6.614630 6.176445 3.879830 2.616663 2.672786 23 C 8.507795 8.405675 6.081336 4.784649 4.870077 24 C 8.801049 8.378537 6.032540 4.829453 4.728079 25 C 10.201211 9.648698 7.309966 6.184379 5.971421 26 C 11.284977 10.869588 8.487032 7.328489 7.192472 27 C 12.578113 12.062124 9.691757 8.580196 8.371454 28 C 12.888240 12.166312 9.869885 8.845985 8.515232 29 C 11.961642 11.098180 8.886950 7.934150 7.522599 30 C 10.595868 9.793527 7.559000 6.563230 6.187774 31 C 14.288078 13.505536 11.231968 10.244190 9.878058 32 H 1.080307 3.136546 4.463513 4.877421 5.409332 33 H 3.151937 1.080352 2.873385 4.068341 4.438784 34 H 5.145187 5.494977 4.171284 2.767285 2.225223 35 H 7.367412 6.915522 6.323490 5.352832 3.797253 36 H 5.947506 4.884287 2.758835 2.182968 2.210345 37 H 9.279972 9.328812 7.024344 5.724138 5.842185 38 H 11.210777 10.982452 8.583696 7.380140 7.363757 39 H 13.430793 13.001987 10.606544 9.474517 9.311866 40 H 12.393058 11.380150 9.274771 8.418406 7.924798 41 H 9.920164 8.982541 6.848522 5.938988 5.479319 42 H 4.144646 2.665345 1.087161 2.176868 2.906537 43 H 3.899550 3.168850 1.093436 2.117687 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346366 0.000000 18 C 2.416559 1.454330 0.000000 19 C 2.753987 2.365616 1.344560 0.000000 20 C 2.443188 2.735151 2.360376 1.331324 0.000000 21 C 2.636170 3.731680 4.056140 3.629442 2.650219 22 C 3.091373 4.136449 4.653181 4.583637 3.877036 23 C 4.717531 5.571798 6.311893 6.615621 6.136499 24 C 4.830126 5.572395 6.004007 6.184062 5.776641 25 C 6.089656 6.658280 6.901658 7.105735 6.845802 26 C 7.166517 7.723436 8.080861 8.394193 8.152811 27 C 8.374500 8.828501 9.053090 9.367028 9.216954 28 C 8.649912 9.005290 9.004034 9.227780 9.162632 29 C 7.792803 8.121748 7.972639 8.082292 8.030859 30 C 6.479086 6.906843 6.853447 6.937748 6.789114 31 C 10.016979 10.301033 10.216667 10.444711 10.447283 32 H 5.567973 6.196281 6.874481 6.464338 5.641575 33 H 5.546617 6.151516 6.027431 4.908719 3.894619 34 H 1.082954 2.109838 3.401343 3.836622 3.432872 35 H 3.303010 2.192450 1.088434 2.161885 3.331240 36 H 3.478398 4.387177 4.373185 3.697767 2.727724 37 H 5.536905 6.333462 7.163328 7.574172 7.140073 38 H 7.219620 7.850909 8.391670 8.768798 8.464133 39 H 9.239432 9.694836 9.991641 10.363321 10.213651 40 H 8.287978 8.528848 8.198562 8.225806 8.250239 41 H 5.925509 6.327857 6.123385 6.072046 5.924718 42 H 4.312678 5.251511 5.267996 4.250234 2.950176 43 H 4.672541 5.867709 6.283112 5.519454 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477689 0.000000 23 C 3.889380 2.423969 0.000000 24 C 3.613420 2.216769 1.368108 0.000000 25 C 4.865229 3.587505 2.539645 1.475119 0.000000 26 C 6.098318 4.721931 3.022168 2.507099 1.401212 27 C 7.283520 5.974117 4.405438 3.778361 2.421994 28 C 7.450345 6.306110 5.207389 4.267536 2.792534 29 C 6.489197 5.518311 4.953761 3.764738 2.421975 30 C 5.127571 4.132141 3.772637 2.485597 1.400606 31 C 8.831378 7.726927 6.621303 5.705643 4.230653 32 H 6.305185 7.330639 9.053298 9.468578 10.898870 33 H 5.003991 6.455427 8.789832 8.599760 9.773826 34 H 2.962807 3.063365 4.266264 4.680904 6.028102 35 H 4.866820 5.269597 6.681988 6.286916 6.999385 36 H 1.085497 2.131482 4.486510 3.911606 4.944722 37 H 4.931649 3.482960 1.080108 2.212364 2.944667 38 H 6.293343 4.840453 2.722220 2.734423 2.162252 39 H 8.228330 6.868851 5.067706 4.654372 3.406353 40 H 6.951764 6.156539 5.896941 4.634907 3.406481 41 H 4.471456 3.733993 4.039334 2.676197 2.146868 42 H 2.751442 4.143654 6.478297 6.199569 7.344286 43 H 3.083859 4.111766 6.089303 6.130114 7.404862 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400078 0.000000 29 C 2.790079 2.427591 1.398944 0.000000 30 C 2.415763 2.790687 2.407991 1.386859 0.000000 31 C 3.721841 2.455636 1.438120 2.455807 3.723071 32 H 11.920935 13.241780 13.624815 12.751709 11.375614 33 H 11.052179 12.175077 12.160345 11.019346 9.770294 34 H 6.958686 8.237751 8.685537 7.971915 6.641780 35 H 8.126860 8.982961 8.853380 7.840523 6.847910 36 H 6.263550 7.328263 7.311878 6.226916 4.936393 37 H 2.911917 4.245804 5.282128 5.310826 4.312798 38 H 1.084578 2.133419 3.385940 3.874566 3.403676 39 H 2.149254 1.084078 2.156332 3.408192 3.874736 40 H 3.874288 3.408337 2.155148 1.084234 2.150436 41 H 3.394037 3.874059 3.394028 2.147850 1.083438 42 H 8.603079 9.718241 9.743289 8.659567 7.392007 43 H 8.494910 9.710536 9.964025 9.061164 7.747538 31 32 33 34 35 31 C 0.000000 32 H 15.038360 0.000000 33 H 13.451049 4.167926 0.000000 34 H 10.082529 5.538376 6.120269 0.000000 35 H 9.980175 7.909639 7.018564 4.186003 0.000000 36 H 8.631202 6.871825 4.861305 3.973707 5.112454 37 H 6.624409 9.746615 9.767523 4.957652 7.475077 38 H 4.586961 11.773204 11.262491 6.851222 8.501487 39 H 2.673584 14.055007 13.153426 9.021917 9.904580 40 H 2.673908 13.227808 11.204096 8.587590 8.001090 41 H 4.600795 10.747705 8.889092 6.239888 6.156511 42 H 11.051649 5.193959 2.567897 4.797532 6.237031 43 H 11.325505 4.806553 3.519889 4.758674 7.294342 36 37 38 39 40 36 H 0.000000 37 H 5.559779 0.000000 38 H 6.612555 2.250489 0.000000 39 H 8.327218 4.698255 2.460650 0.000000 40 H 6.549871 6.332843 4.958743 4.300923 0.000000 41 H 4.134285 4.786145 4.295672 4.958124 2.483394 42 H 2.487261 7.485564 8.830622 10.684829 8.928056 43 H 3.236236 6.968681 8.521885 10.577435 9.502959 41 42 43 41 H 0.000000 42 H 6.577419 0.000000 43 H 7.124305 1.780748 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618232 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332355868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000022 -0.000027 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2875. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 0.000000126 -0.000000798 2 9 0.000000214 0.000001218 -0.000000339 3 9 0.000000678 0.000001029 0.000000808 4 8 -0.000000990 -0.000000216 -0.000003708 5 1 -0.000000139 0.000001044 0.000001477 6 7 -0.000000583 0.000002492 0.000000654 7 7 -0.000000822 0.000001352 -0.000001743 8 7 0.000000374 0.000003377 0.000000312 9 7 0.000000749 0.000000106 -0.000000831 10 7 0.000000344 -0.000003748 0.000001449 11 6 -0.000001639 -0.000000034 -0.000001835 12 6 0.000000729 0.000004801 0.000000785 13 6 0.000000763 0.000000958 0.000000182 14 6 0.000001262 0.000003990 -0.000000130 15 6 -0.000000688 -0.000001482 0.000000941 16 6 0.000000463 0.000001632 0.000000125 17 6 -0.000001601 0.000001386 0.000000731 18 6 -0.000000084 0.000001863 0.000002667 19 6 -0.000001364 -0.000000309 -0.000000121 20 6 -0.000000516 0.000002067 0.000000632 21 6 -0.000000925 -0.000000086 -0.000000572 22 6 0.000001161 0.000000743 -0.000000670 23 6 -0.000000352 -0.000002148 -0.000000478 24 6 0.000000027 -0.000001722 -0.000000695 25 6 0.000000252 -0.000002318 0.000000153 26 6 -0.000000434 -0.000003124 0.000000271 27 6 0.000000254 -0.000003728 0.000000111 28 6 0.000000230 -0.000002701 0.000000503 29 6 0.000000737 -0.000001336 0.000000156 30 6 0.000000724 0.000000014 0.000001291 31 6 0.000000907 -0.000003631 -0.000000567 32 1 -0.000000480 0.000002786 -0.000000774 33 1 -0.000000293 0.000001936 0.000000598 34 1 -0.000000046 0.000000914 -0.000000250 35 1 -0.000000042 0.000000582 0.000001224 36 1 -0.000000134 -0.000000199 -0.000000235 37 1 0.000000334 -0.000001040 -0.000001099 38 1 0.000000411 -0.000001683 -0.000000557 39 1 0.000000665 -0.000003244 -0.000000544 40 1 0.000000224 -0.000002436 0.000000940 41 1 -0.000000190 -0.000001367 0.000001187 42 1 0.000000268 0.000000707 -0.000000072 43 1 -0.000000908 0.000001428 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004801 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002326 RMS 0.000000588 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= 2.06D-10 DEPred=-6.43D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.00242 0.00460 0.00517 0.00805 Eigenvalues --- 0.01198 0.01561 0.01591 0.01703 0.01772 Eigenvalues --- 0.01824 0.01918 0.01965 0.02020 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02198 Eigenvalues --- 0.02206 0.02225 0.02249 0.02273 0.02362 Eigenvalues --- 0.02505 0.02569 0.02577 0.02620 0.03030 Eigenvalues --- 0.03320 0.03543 0.04803 0.05189 0.05503 Eigenvalues --- 0.05978 0.06136 0.06788 0.06827 0.07495 Eigenvalues --- 0.07808 0.07983 0.09159 0.10489 0.12155 Eigenvalues --- 0.12985 0.14028 0.15457 0.15827 0.15886 Eigenvalues --- 0.15959 0.15996 0.16007 0.16017 0.16108 Eigenvalues --- 0.16481 0.17007 0.18310 0.19527 0.21177 Eigenvalues --- 0.21961 0.22235 0.22710 0.23004 0.23754 Eigenvalues --- 0.24007 0.24298 0.24424 0.24795 0.24996 Eigenvalues --- 0.25364 0.25696 0.25974 0.27726 0.28360 Eigenvalues --- 0.29487 0.30054 0.31188 0.31984 0.32480 Eigenvalues --- 0.33201 0.33376 0.34382 0.34705 0.34887 Eigenvalues --- 0.34975 0.35127 0.35316 0.35344 0.35401 Eigenvalues --- 0.35423 0.35456 0.35581 0.35780 0.35949 Eigenvalues --- 0.36126 0.36216 0.38826 0.40095 0.42147 Eigenvalues --- 0.42526 0.44181 0.45128 0.45821 0.46349 Eigenvalues --- 0.46581 0.47888 0.48214 0.49325 0.49854 Eigenvalues --- 0.50649 0.51110 0.51630 0.52036 0.53185 Eigenvalues --- 0.54700 0.55537 0.56974 0.59097 0.60457 Eigenvalues --- 0.64305 0.66921 1.29727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.52041451D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58099918D-03 Quartic linear search produced a step of -0.80416. Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00001 1.84802 R6 2.60692 0.00000 0.00001 -0.00000 0.00001 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00001 0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00001 -0.00000 -0.00001 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64676 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00001 0.00000 0.00001 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 0.00000 1.79462 A4 1.79464 0.00000 0.00000 -0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00001 -0.00000 -0.00001 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99910 -0.00000 -0.00000 0.00000 -0.00000 1.99909 A10 2.15918 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12490 0.00000 0.00000 -0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21662 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96201 0.00000 0.00001 0.00000 0.00001 1.96202 A19 1.87377 0.00000 -0.00001 -0.00000 -0.00001 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 -0.00000 0.00000 -0.00000 1.97916 A22 2.00776 -0.00000 -0.00001 -0.00000 -0.00001 2.00775 A23 2.00129 -0.00000 -0.00001 0.00000 -0.00001 2.00129 A24 2.11807 0.00000 0.00001 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-0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.379712D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612510 5.315354 7.281433 2 9 0 -1.115670 7.945781 3.831379 3 9 0 3.888853 9.618387 3.864485 4 8 0 3.105104 5.629124 4.901138 5 1 0 3.257149 5.388173 3.965631 6 7 0 5.277050 7.434529 0.956560 7 7 0 4.369497 6.034451 2.467805 8 7 0 4.958075 7.079233 3.088880 9 7 0 2.047215 7.544763 8.477738 10 7 0 -0.367765 9.397651 15.460551 11 6 0 4.583828 6.294005 1.190468 12 6 0 5.490525 7.902979 2.173890 13 6 0 4.934251 7.174473 4.540271 14 6 0 3.530668 6.931662 5.060430 15 6 0 2.415904 8.011401 4.920377 16 6 0 1.057803 7.521376 4.582111 17 6 0 0.114237 8.377767 4.147392 18 6 0 0.348400 9.808768 4.259108 19 6 0 1.637493 10.186831 4.203013 20 6 0 2.661772 9.350700 4.358443 21 6 0 3.062562 7.583970 6.292788 22 6 0 2.279411 6.924839 7.358519 23 6 0 0.980528 5.534057 8.859940 24 6 0 1.311189 6.769194 9.346580 25 6 0 0.950140 7.317847 10.667414 26 6 0 0.332422 6.522223 11.641480 27 6 0 -0.010174 7.052492 12.875000 28 6 0 0.268336 8.396473 13.151350 29 6 0 0.890089 9.200408 12.190018 30 6 0 1.227002 8.659681 10.958158 31 6 0 -0.084019 8.951165 14.430548 32 1 0 4.227276 5.638204 0.409533 33 1 0 6.007563 8.813871 2.438666 34 1 0 0.825972 6.470174 4.700512 35 1 0 -0.477046 10.446092 4.570786 36 1 0 3.689896 8.376072 6.689435 37 1 0 0.405216 4.750893 9.331431 38 1 0 0.122488 5.476877 11.442761 39 1 0 -0.487406 6.433541 13.626248 40 1 0 1.104028 10.240026 12.411347 41 1 0 1.708265 9.272549 10.205419 42 1 0 5.317385 8.152124 4.821917 43 1 0 5.576975 6.395823 4.960045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701984 5.067636 4.278316 0.977931 0.000000 6 N 7.610767 7.028003 3.892603 4.851447 4.161980 7 N 5.593665 5.966538 3.876381 2.772019 1.974455 8 N 5.646377 6.180015 2.862185 2.969949 2.553728 9 N 2.567174 5.635008 5.382718 4.192955 5.145283 10 N 9.353321 11.743293 12.354605 11.737283 12.702327 11 C 6.847361 6.495156 4.322600 4.049416 3.206577 12 C 6.915331 6.811088 2.892420 4.277679 3.810846 13 C 4.690869 6.139950 2.742674 2.421592 2.516694 14 C 3.350318 4.911971 2.962613 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480043 2.915572 16 C 3.529954 2.338312 3.595453 2.806035 3.125336 17 C 4.630919 1.341323 3.983327 4.131399 4.341498 18 C 5.560863 2.407731 3.567461 5.047875 5.299868 19 C 5.762689 3.569359 2.346562 4.838797 5.070183 20 C 5.092037 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000962 4.696145 2.898167 3.850845 23 C 1.714327 5.957927 7.077759 4.493882 5.399866 24 C 2.543478 6.139336 6.694447 4.927459 5.886306 25 C 3.989183 7.168908 7.759404 6.383227 7.345736 26 C 4.701613 8.069769 9.094838 7.342861 8.292090 27 C 6.077726 9.154626 10.147690 8.678330 9.634429 28 C 6.764320 9.432945 10.042264 9.152675 10.117327 29 C 6.301567 8.687002 8.858995 8.413568 9.368920 30 C 4.985122 7.535830 7.637065 7.028445 7.982462 31 C 8.197998 10.696610 11.307987 10.583767 11.548715 32 H 7.359636 6.751371 5.281390 4.629673 3.694522 33 H 7.416772 7.309835 2.677525 4.962928 4.651000 34 H 2.934861 2.588973 4.471177 2.437634 2.760688 35 H 6.167522 2.684421 4.499447 6.011997 6.316088 36 H 3.746196 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539953 8.106523 5.261956 6.109948 38 H 4.422998 8.097016 9.421670 7.191106 8.108110 39 H 6.776184 9.930813 11.161850 9.469992 10.413549 40 H 7.129303 9.154588 9.010579 9.037033 9.975296 41 H 4.921205 7.096711 6.714314 6.584915 7.511483 42 H 5.274711 6.512138 2.259935 3.356485 3.552073 43 H 4.719453 6.961878 3.799332 2.588715 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617653 6.142444 0.000000 10 N 15.687050 14.232505 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420316 12 C 1.321707 2.198747 1.341367 7.191885 14.597567 13 C 3.609449 2.431812 1.454707 4.896503 12.341248 14 C 4.488260 2.868855 2.438500 3.775516 11.377231 15 C 4.922477 3.706746 3.268938 3.606730 10.989348 16 C 5.563650 4.201018 4.199684 4.019378 11.130728 17 C 6.142128 5.139979 5.125369 4.814789 11.369259 18 C 6.390260 5.798573 5.483511 5.080210 11.231840 19 C 5.600090 5.264699 4.682385 5.041991 11.461938 20 C 4.699383 4.181907 3.470499 4.539568 11.508131 21 C 5.779414 4.328924 3.756695 2.409663 9.955122 22 C 7.087363 5.392619 5.042708 1.300335 8.874979 23 C 9.194309 7.252233 7.177297 2.307995 7.766165 24 C 9.303933 7.563772 7.249464 1.377726 6.863549 25 C 10.631860 8.976229 8.576401 2.459623 5.388564 26 C 11.808860 10.034550 9.739297 3.741038 4.831527 27 C 13.044152 11.337003 10.975079 4.879661 3.508947 28 C 13.218376 11.684896 11.179538 5.072718 2.596034 29 C 12.188287 10.800508 10.192086 4.226242 3.509627 30 C 10.859827 9.426197 8.851229 2.840470 4.833159 31 C 14.580452 13.093824 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572256 16.179647 33 H 2.152411 3.226342 2.129124 7.332488 14.510516 34 H 5.895698 4.210868 4.476895 4.112617 11.214882 35 H 7.432479 6.882883 6.562950 5.482142 10.940665 36 H 6.022576 4.875162 4.031634 2.566613 9.718060 37 H 10.053613 8.029471 8.069643 3.351218 7.730199 38 H 11.847461 9.944738 9.784568 4.095374 5.635197 39 H 13.955355 12.176191 11.878818 5.845192 3.487826 40 H 12.509879 11.279369 10.571314 4.860794 3.489042 41 H 10.082457 8.799892 8.125087 2.466781 5.651722 42 H 3.931610 3.305279 2.069690 4.942462 12.126533 43 H 4.146897 2.792821 2.085988 5.114043 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061079 3.621687 1.516433 0.000000 15 C 4.643443 4.124105 2.680858 1.558252 0.000000 16 C 5.044059 5.059068 3.892164 2.586815 1.482898 17 C 5.750018 5.746704 4.983453 3.820583 2.455484 18 C 6.301504 5.866994 5.296092 4.364251 2.818222 19 C 5.736760 4.917233 4.478466 3.862047 2.419304 20 C 4.803515 3.856166 3.151696 2.664491 1.473072 21 C 5.478315 4.791878 2.596580 1.470828 1.576190 22 C 6.614616 6.176439 3.879822 2.616659 2.672786 23 C 8.507767 8.405661 6.081318 4.784640 4.870082 24 C 8.801031 8.378533 6.032532 4.829448 4.728081 25 C 10.201198 9.648701 7.309965 6.184378 5.971425 26 C 11.284954 10.869580 8.487016 7.328481 7.192480 27 C 12.578094 12.062122 9.691746 8.580190 8.371463 28 C 12.888233 12.166323 9.869890 8.845985 8.515236 29 C 11.961647 11.098205 8.886973 7.934159 7.522601 30 C 10.595871 9.793548 7.559022 6.563240 6.187774 31 C 14.288072 13.505551 11.231974 10.244191 9.878062 32 H 1.080307 3.136552 4.463511 4.877411 5.409330 33 H 3.151943 1.080351 2.873389 4.068337 4.438791 34 H 5.145185 5.494980 4.171292 2.767290 2.225221 35 H 7.367416 6.915521 6.323492 5.352825 3.797248 36 H 5.947500 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328795 7.024323 5.724129 5.842190 38 H 11.210744 10.982430 8.583663 7.380124 7.363767 39 H 13.430767 13.001977 10.606523 9.474506 9.311876 40 H 12.393071 11.380188 9.274808 8.418422 7.924798 41 H 9.920178 8.982576 6.848563 5.939008 5.479317 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168856 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091379 4.136462 4.653192 4.583653 3.877043 23 C 4.717545 5.571827 6.311925 6.615654 6.136515 24 C 4.830130 5.572410 6.004028 6.184093 5.776656 25 C 6.089658 6.658292 6.901679 7.105773 6.845823 26 C 7.166532 7.723471 8.080907 8.394245 8.152839 27 C 8.374512 8.828532 9.053134 9.367083 9.216984 28 C 8.649908 9.005296 9.004052 9.227822 9.162657 29 C 7.792787 8.121731 7.972632 8.082319 8.030879 30 C 6.479070 6.906826 6.853438 6.937771 6.789131 31 C 10.016974 10.301038 10.216685 10.444756 10.447310 32 H 5.567971 6.196280 6.874482 6.464324 5.641571 33 H 5.546622 6.151522 6.027434 4.908712 3.894618 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727721 37 H 5.536921 6.333494 7.163365 7.574207 7.140090 38 H 7.219648 7.850964 8.391733 8.768857 8.464161 39 H 9.239452 9.694880 9.991699 10.363384 10.213684 40 H 8.287951 8.528813 8.198534 8.225823 8.250256 41 H 5.925479 6.327815 6.123347 6.072050 5.924728 42 H 4.312700 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305177 7.330622 9.053265 9.468554 10.898851 33 H 5.003993 6.455425 8.789825 8.599762 9.773838 34 H 2.962806 3.063366 4.266269 4.680897 6.028092 35 H 4.866812 5.269605 6.682025 6.286937 6.999404 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067701 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199571 7.344296 43 H 3.083857 4.111747 6.089265 6.130092 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920907 13.241755 13.624799 12.751703 11.375608 33 H 11.052179 12.175084 12.160368 11.019384 9.770326 34 H 6.958688 8.237748 8.685519 7.971888 6.641754 35 H 8.126913 8.983010 8.853396 7.840503 6.847888 36 H 6.263556 7.328274 7.311896 6.226946 4.936423 37 H 2.911913 4.245797 5.282118 5.310820 4.312795 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603074 9.718242 9.743308 8.659605 7.392043 43 H 8.494874 9.710508 9.964022 9.061187 7.747560 31 32 33 34 35 31 C 0.000000 32 H 15.038345 0.000000 33 H 13.451076 4.167932 0.000000 34 H 10.082510 5.538370 6.120274 0.000000 35 H 9.980190 7.909643 7.018563 4.186002 0.000000 36 H 8.631222 6.871817 4.861305 3.973705 5.112442 37 H 6.624397 9.746576 9.767512 4.957658 7.475121 38 H 4.586959 11.773166 11.262476 6.851237 8.501564 39 H 2.673584 14.054976 13.153424 9.021921 9.904649 40 H 2.673909 13.227811 11.204148 8.587554 8.001042 41 H 4.600791 10.747710 8.889139 6.239852 6.156450 42 H 11.051670 5.193964 2.567905 4.797550 6.237049 43 H 11.325505 4.806540 3.519902 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612551 2.250490 0.000000 39 H 8.327223 4.698247 2.460648 0.000000 40 H 6.549909 6.332835 4.958746 4.300927 0.000000 41 H 4.134329 4.786143 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830599 10.684819 8.928111 43 H 3.236239 6.968637 8.521825 10.577392 9.503003 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124354 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333064948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000055 -0.000039 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= -0.000028 0.000029 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2013 784. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000199 -0.000000132 -0.000000916 2 9 -0.000000426 0.000001099 0.000000315 3 9 -0.000000458 0.000001398 0.000000790 4 8 -0.000000070 0.000000919 -0.000000822 5 1 -0.000000054 0.000001329 -0.000001062 6 7 -0.000000455 0.000002633 -0.000000083 7 7 -0.000000299 0.000001921 -0.000000867 8 7 -0.000000084 0.000001922 -0.000000349 9 7 0.000000124 -0.000000742 0.000000045 10 7 0.000000520 -0.000003823 0.000000942 11 6 -0.000000182 0.000002714 -0.000000902 12 6 -0.000000429 0.000002215 -0.000000309 13 6 -0.000000188 0.000001167 -0.000000290 14 6 -0.000000162 0.000001009 -0.000000412 15 6 -0.000000373 0.000000884 0.000000039 16 6 0.000000027 0.000000915 0.000000129 17 6 -0.000000045 0.000000862 0.000000567 18 6 -0.000000415 0.000001135 0.000000988 19 6 -0.000000047 0.000001112 0.000001124 20 6 -0.000000224 0.000001034 0.000000761 21 6 -0.000000041 0.000000335 -0.000000010 22 6 0.000000081 -0.000000223 -0.000000401 23 6 0.000000191 -0.000000826 -0.000000779 24 6 0.000000208 -0.000001085 -0.000000175 25 6 0.000000273 -0.000001678 -0.000000041 26 6 0.000000500 -0.000002085 -0.000000397 27 6 0.000000471 -0.000002838 -0.000000119 28 6 0.000000410 -0.000002813 0.000000430 29 6 0.000000310 -0.000002267 0.000000634 30 6 0.000000139 -0.000001870 0.000000465 31 6 0.000000364 -0.000003227 0.000000941 32 1 -0.000000333 0.000002894 -0.000000947 33 1 -0.000000397 0.000002087 0.000000261 34 1 -0.000000088 0.000000954 -0.000000404 35 1 -0.000000401 0.000000904 0.000001466 36 1 -0.000000053 0.000000165 0.000000219 37 1 0.000000309 -0.000001149 -0.000001087 38 1 0.000000475 -0.000002076 -0.000000734 39 1 0.000000575 -0.000003048 -0.000000252 40 1 0.000000184 -0.000002369 0.000001215 41 1 0.000000081 -0.000001415 0.000000751 42 1 -0.000000161 0.000001067 0.000000018 43 1 -0.000000054 0.000000992 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001124 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 0.000000080 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 51 53 119 120 DE= -2.12D-10 DEPred=-2.38D-10 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00018 0.00226 0.00308 0.00567 0.00779 Eigenvalues --- 0.01166 0.01558 0.01626 0.01716 0.01814 Eigenvalues --- 0.01820 0.01923 0.01966 0.01981 0.02095 Eigenvalues --- 0.02108 0.02143 0.02154 0.02185 0.02193 Eigenvalues --- 0.02201 0.02206 0.02257 0.02269 0.02348 Eigenvalues --- 0.02483 0.02545 0.02597 0.02606 0.02944 Eigenvalues --- 0.03176 0.03564 0.04703 0.05330 0.05570 Eigenvalues --- 0.06008 0.06161 0.06770 0.07019 0.07486 Eigenvalues --- 0.07816 0.08134 0.09167 0.10640 0.12550 Eigenvalues --- 0.12894 0.14309 0.15452 0.15877 0.15911 Eigenvalues --- 0.15970 0.15996 0.16006 0.16035 0.16118 Eigenvalues --- 0.16437 0.17213 0.18321 0.19378 0.21165 Eigenvalues --- 0.22006 0.22246 0.22920 0.23021 0.23951 Eigenvalues --- 0.23972 0.24324 0.24463 0.24789 0.24996 Eigenvalues --- 0.25369 0.25709 0.26064 0.27725 0.28861 Eigenvalues --- 0.29732 0.30546 0.31448 0.32195 0.32543 Eigenvalues --- 0.33339 0.33601 0.34379 0.34698 0.34926 Eigenvalues --- 0.35124 0.35242 0.35313 0.35360 0.35421 Eigenvalues --- 0.35452 0.35596 0.35631 0.35802 0.35979 Eigenvalues --- 0.36122 0.37142 0.39610 0.40288 0.42320 Eigenvalues --- 0.42525 0.43752 0.45047 0.45787 0.46363 Eigenvalues --- 0.46601 0.48015 0.48236 0.49578 0.49865 Eigenvalues --- 0.50756 0.51571 0.52118 0.52221 0.54502 Eigenvalues --- 0.55505 0.56872 0.57793 0.60199 0.61638 Eigenvalues --- 0.64305 0.70251 1.30043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.44003574D-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=-3.19494055D-08 EMin= 1.84793682D-04 Quartic linear search produced a step of 1.45040. Iteration 1 RMS(Cart)= 0.00375843 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00007 0.00007 3.29554 R2 3.23961 0.00000 -0.00000 -0.00002 -0.00002 3.23959 R3 2.53473 0.00000 -0.00000 -0.00003 -0.00004 2.53470 R4 2.55034 -0.00000 0.00000 0.00003 0.00004 2.55038 R5 1.84802 0.00000 -0.00001 -0.00016 -0.00017 1.84786 R6 2.60692 -0.00000 0.00001 0.00006 0.00006 2.60699 R7 2.56061 -0.00000 0.00000 0.00009 0.00010 2.56070 R8 2.49766 -0.00000 0.00000 0.00002 0.00002 2.49768 R9 2.55199 0.00000 0.00000 0.00001 0.00002 2.55201 R10 2.49623 0.00000 -0.00000 -0.00004 -0.00004 2.49618 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74900 0.00000 -0.00000 -0.00003 -0.00003 2.74897 R13 2.45728 0.00000 -0.00000 0.00002 0.00002 2.45730 R14 2.60352 0.00000 0.00000 0.00002 0.00003 2.60355 R15 2.18814 -0.00000 0.00000 0.00002 0.00002 2.18816 R16 2.04148 -0.00000 -0.00000 -0.00001 -0.00001 2.04147 R17 2.04157 -0.00000 -0.00000 -0.00001 -0.00001 2.04156 R18 2.86564 0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00001 -0.00001 2.05442 R20 2.06629 0.00000 -0.00000 -0.00005 -0.00005 2.06624 R21 2.94467 -0.00000 -0.00001 -0.00002 -0.00003 2.94464 R22 2.77946 0.00000 -0.00000 -0.00003 -0.00003 2.77943 R23 2.80227 -0.00000 -0.00000 0.00002 0.00002 2.80229 R24 2.78370 -0.00000 0.00001 0.00003 0.00003 2.78374 R25 2.97857 0.00000 -0.00001 -0.00013 -0.00014 2.97843 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54427 R27 2.04649 -0.00000 0.00000 -0.00001 -0.00001 2.04648 R28 2.74828 0.00000 0.00000 0.00006 0.00006 2.74834 R29 2.54085 0.00000 -0.00000 -0.00003 -0.00003 2.54082 R30 2.05684 0.00000 -0.00000 -0.00003 -0.00004 2.05680 R31 2.51584 -0.00000 -0.00000 -0.00002 -0.00003 2.51581 R32 2.79243 0.00000 -0.00000 -0.00003 -0.00004 2.79239 R33 2.05129 -0.00000 -0.00000 -0.00002 -0.00003 2.05127 R34 2.58535 -0.00000 0.00000 0.00001 0.00001 2.58536 R35 2.04111 0.00000 -0.00000 -0.00001 -0.00001 2.04110 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00001 0.00001 2.64792 R38 2.64677 -0.00000 0.00001 0.00004 0.00005 2.64682 R39 2.61857 0.00000 -0.00000 0.00003 0.00003 2.61860 R40 2.04955 0.00000 -0.00000 -0.00003 -0.00003 2.04953 R41 2.64576 0.00000 0.00000 -0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 -0.00002 -0.00002 2.04859 R43 2.64362 0.00000 0.00000 0.00005 0.00005 2.64367 R44 2.71765 0.00000 -0.00000 -0.00003 -0.00004 2.71761 R45 2.62078 0.00000 -0.00000 -0.00002 -0.00003 2.62076 R46 2.04890 0.00000 -0.00000 -0.00002 -0.00002 2.04888 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00001 -0.00001 1.55332 A2 1.87039 -0.00000 0.00001 0.00005 0.00005 1.87045 A3 1.79462 0.00000 0.00001 -0.00004 -0.00004 1.79459 A4 1.79465 -0.00000 0.00000 -0.00004 -0.00004 1.79461 A5 1.91176 -0.00000 0.00000 0.00005 0.00005 1.91181 A6 2.09713 0.00000 -0.00001 -0.00008 -0.00009 2.09703 A7 2.27427 0.00000 0.00001 0.00004 0.00005 2.27432 A8 1.94961 0.00000 -0.00000 -0.00009 -0.00009 1.94952 A9 1.99909 -0.00000 -0.00001 0.00004 0.00004 1.99913 A10 2.15919 0.00000 0.00000 0.00001 0.00002 2.15920 A11 2.12491 -0.00000 0.00000 -0.00005 -0.00005 2.12485 A12 1.92463 0.00000 -0.00001 -0.00001 -0.00001 1.92462 A13 2.21663 -0.00000 0.00001 0.00009 0.00009 2.21672 A14 2.14192 -0.00000 -0.00000 -0.00008 -0.00008 2.14183 A15 1.92507 0.00000 -0.00000 0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00003 0.00004 1.88769 A17 1.90369 -0.00000 -0.00000 -0.00001 -0.00001 1.90368 A18 1.96202 -0.00000 0.00001 0.00004 0.00005 1.96207 A19 1.87376 -0.00000 -0.00001 -0.00007 -0.00008 1.87368 A20 1.91110 0.00000 0.00000 0.00001 0.00001 1.91111 A21 1.97916 -0.00000 -0.00000 0.00002 0.00001 1.97917 A22 2.00775 0.00000 -0.00001 0.00001 -0.00000 2.00775 A23 2.00129 0.00000 -0.00001 -0.00009 -0.00009 2.00119 A24 2.11809 -0.00000 0.00002 0.00010 0.00012 2.11820 A25 2.10710 -0.00000 0.00001 -0.00003 -0.00002 2.10708 A26 2.03389 -0.00000 0.00001 0.00009 0.00010 2.03399 A27 2.14703 -0.00000 -0.00001 -0.00013 -0.00014 2.14689 A28 1.94581 0.00000 -0.00000 -0.00007 -0.00007 1.94574 A29 2.07687 0.00000 0.00001 0.00009 0.00009 2.07696 A30 2.10625 -0.00000 0.00000 0.00005 0.00005 2.10630 A31 2.10053 -0.00000 0.00000 0.00007 0.00007 2.10061 A32 2.08504 0.00000 -0.00000 -0.00004 -0.00004 2.08500 A33 2.09752 -0.00000 -0.00000 -0.00003 -0.00003 2.09749 A34 2.11044 0.00000 0.00000 0.00004 0.00004 2.11048 A35 2.07445 -0.00000 0.00001 0.00007 0.00008 2.07453 A36 2.08086 0.00000 -0.00001 -0.00007 -0.00008 2.08078 A37 2.01289 -0.00000 -0.00001 -0.00009 -0.00010 2.01279 A38 2.06694 0.00000 0.00001 0.00001 0.00002 2.06696 A39 2.18267 0.00000 0.00000 0.00010 0.00010 2.18276 A40 2.16056 -0.00000 0.00001 0.00007 0.00008 2.16064 A41 2.06203 -0.00000 -0.00001 -0.00008 -0.00008 2.06195 A42 2.13203 -0.00000 0.00001 0.00006 0.00007 2.13210 A43 2.07960 0.00000 -0.00001 0.00000 -0.00000 2.07960 A44 2.18356 -0.00000 -0.00001 -0.00005 -0.00005 2.18351 A45 2.03293 0.00000 -0.00001 -0.00007 -0.00007 2.03286 A46 2.13117 0.00000 0.00001 0.00016 0.00017 2.13134 A47 1.93626 -0.00000 -0.00000 0.00002 0.00002 1.93628 A48 1.94792 -0.00000 0.00001 -0.00002 -0.00002 1.94790 A49 1.99299 -0.00000 -0.00000 0.00005 0.00004 1.99303 A50 2.19257 -0.00000 -0.00001 -0.00008 -0.00009 2.19248 A51 2.09757 0.00000 0.00001 0.00003 0.00004 2.09761 A52 1.93221 -0.00000 -0.00000 -0.00002 -0.00002 1.93219 A53 2.10110 0.00000 0.00000 0.00013 0.00014 2.10124 A54 2.24987 0.00000 -0.00000 -0.00012 -0.00012 2.24975 A55 1.99657 -0.00000 0.00000 0.00007 0.00008 1.99664 A56 2.07837 0.00000 0.00000 0.00005 0.00005 2.07842 A57 2.20823 -0.00000 -0.00000 -0.00012 -0.00013 2.20810 A58 2.11667 -0.00000 -0.00000 -0.00008 -0.00009 2.11658 A59 2.08727 0.00000 0.00000 0.00001 0.00001 2.08728 A60 2.07925 0.00000 0.00000 0.00007 0.00008 2.07932 A61 2.10659 0.00000 -0.00000 -0.00005 -0.00005 2.10655 A62 2.10045 -0.00000 0.00000 -0.00003 -0.00003 2.10042 A63 2.07611 -0.00000 0.00000 0.00008 0.00008 2.07618 A64 2.08733 -0.00000 -0.00000 -0.00005 -0.00005 2.08728 A65 2.10277 0.00000 -0.00000 -0.00000 -0.00001 2.10276 A66 2.09308 -0.00000 0.00000 0.00005 0.00005 2.09313 A67 2.09951 -0.00000 0.00001 0.00010 0.00011 2.09962 A68 2.09103 0.00000 -0.00000 -0.00006 -0.00007 2.09096 A69 2.09265 0.00000 -0.00000 -0.00004 -0.00004 2.09260 A70 2.08782 -0.00000 -0.00000 -0.00007 -0.00007 2.08774 A71 2.09260 -0.00000 0.00000 0.00005 0.00005 2.09265 A72 2.10277 0.00000 -0.00000 0.00002 0.00002 2.10279 A73 2.10586 0.00000 -0.00000 -0.00002 -0.00002 2.10584 A74 2.07775 0.00000 0.00000 0.00003 0.00004 2.07779 A75 2.09958 -0.00000 -0.00000 -0.00002 -0.00002 2.09956 A76 3.14147 -0.00000 -0.00000 0.00006 0.00006 3.14152 A77 3.14160 0.00000 0.00000 -0.00008 -0.00008 3.14152 D1 0.00927 -0.00000 -0.00000 -0.00010 -0.00010 0.00917 D2 3.13853 -0.00000 -0.00000 -0.00012 -0.00012 3.13840 D3 -0.01047 0.00000 0.00000 -0.00002 -0.00002 -0.01049 D4 3.12688 0.00000 -0.00001 -0.00063 -0.00064 3.12624 D5 -0.89313 -0.00000 0.00004 0.00001 0.00005 -0.89308 D6 1.65300 -0.00000 0.00005 0.00022 0.00028 1.65327 D7 2.87283 0.00000 0.00004 0.00015 0.00019 2.87302 D8 -0.00702 0.00000 0.00000 -0.00003 -0.00003 -0.00705 D9 3.13433 -0.00000 -0.00000 0.00000 0.00000 3.13433 D10 0.00593 0.00000 -0.00000 -0.00004 -0.00004 0.00589 D11 -3.12955 -0.00000 -0.00001 -0.00007 -0.00008 -3.12963 D12 -0.00107 0.00000 0.00000 -0.00011 -0.00011 -0.00117 D13 3.13399 0.00000 -0.00000 0.00010 0.00010 3.13409 D14 0.00511 -0.00000 -0.00000 0.00009 0.00009 0.00520 D15 -3.13625 -0.00000 0.00000 0.00006 0.00006 -3.13619 D16 -0.00327 -0.00000 -0.00000 0.00010 0.00010 -0.00317 D17 3.13253 0.00000 0.00001 0.00013 0.00014 3.13266 D18 -3.13745 -0.00000 0.00000 -0.00014 -0.00013 -3.13758 D19 -0.00165 -0.00000 0.00001 -0.00011 -0.00010 -0.00175 D20 -0.83583 -0.00000 -0.00001 0.00042 0.00040 -0.83542 D21 -2.98797 -0.00000 -0.00003 0.00035 0.00032 -2.98765 D22 1.21801 -0.00000 -0.00003 0.00032 0.00029 1.21831 D23 2.29769 -0.00000 -0.00002 0.00067 0.00066 2.29834 D24 0.14555 -0.00000 -0.00003 0.00061 0.00058 0.14612 D25 -1.93166 0.00000 -0.00003 0.00058 0.00055 -1.93111 D26 -0.00529 0.00000 0.00000 0.00019 0.00020 -0.00509 D27 -3.13528 0.00000 0.00000 0.00021 0.00022 -3.13506 D28 -0.00314 -0.00000 -0.00000 -0.00021 -0.00021 -0.00335 D29 -3.13758 -0.00000 -0.00000 -0.00001 -0.00002 -3.13759 D30 1.20272 0.00000 0.00001 0.00023 0.00024 1.20295 D31 -1.30146 -0.00000 0.00000 0.00003 0.00004 -1.30142 D32 -2.60509 -0.00000 -0.00001 0.00005 0.00005 -2.60504 D33 -2.97224 0.00000 0.00002 0.00029 0.00031 -2.97193 D34 0.80677 0.00000 0.00001 0.00010 0.00011 0.80688 D35 -0.49686 0.00000 0.00001 0.00012 0.00012 -0.49674 D36 -0.86949 0.00000 0.00002 0.00028 0.00030 -0.86919 D37 2.90952 -0.00000 0.00002 0.00008 0.00010 2.90962 D38 1.60589 -0.00000 0.00001 0.00010 0.00011 1.60600 D39 -0.04160 -0.00000 -0.00001 -0.00018 -0.00019 -0.04179 D40 -2.56116 -0.00000 0.00000 0.00002 0.00002 -2.56114 D41 2.45296 -0.00000 -0.00000 0.00002 0.00002 2.45298 D42 -0.06660 -0.00000 0.00001 0.00022 0.00023 -0.06637 D43 0.07398 0.00000 0.00002 0.00020 0.00022 0.07420 D44 2.66665 0.00000 0.00001 -0.00009 -0.00008 2.66656 D45 -2.39358 0.00000 0.00003 0.00034 0.00037 -2.39321 D46 0.19909 0.00000 0.00002 0.00005 0.00007 0.19915 D47 -2.87810 0.00000 0.00001 0.00013 0.00014 -2.87796 D48 0.27821 0.00000 0.00001 0.00003 0.00004 0.27824 D49 -0.28932 0.00000 -0.00001 -0.00008 -0.00008 -0.28940 D50 2.86698 -0.00000 -0.00001 -0.00018 -0.00018 2.86680 D51 2.28819 0.00000 0.00000 0.00005 0.00005 2.28825 D52 -0.83869 -0.00000 0.00000 -0.00005 -0.00005 -0.83874 D53 0.07751 0.00000 -0.00001 -0.00016 -0.00017 0.07734 D54 3.07447 0.00000 -0.00002 -0.00023 -0.00025 3.07422 D55 -2.46939 0.00000 -0.00001 -0.00002 -0.00003 -2.46942 D56 0.52757 0.00000 -0.00001 -0.00009 -0.00010 0.52747 D57 1.24707 -0.00000 -0.00002 -0.00016 -0.00018 1.24689 D58 -2.03916 -0.00000 -0.00002 -0.00023 -0.00025 -2.03941 D59 -0.20141 0.00000 0.00002 0.00017 0.00019 -0.20122 D60 -2.55545 0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00003 0.00028 0.00030 2.32367 D62 -0.03067 0.00000 0.00001 0.00010 0.00011 -0.03056 D63 3.13527 -0.00000 -0.00002 -0.00026 -0.00027 3.13500 D64 -0.20819 0.00000 -0.00000 -0.00002 -0.00002 -0.20822 D65 -0.02114 0.00000 -0.00002 -0.00016 -0.00017 -0.02131 D66 2.91858 0.00000 -0.00000 0.00008 0.00008 2.91866 D67 -2.82939 -0.00000 0.00004 0.00050 0.00054 -2.82884 D68 0.51823 0.00000 0.00003 0.00040 0.00043 0.51866 D69 0.50989 -0.00000 0.00003 0.00027 0.00030 0.51019 D70 -2.42568 0.00000 0.00002 0.00017 0.00019 -2.42549 D71 -0.27437 0.00000 -0.00005 -0.00047 -0.00052 -0.27489 D72 2.64564 -0.00000 -0.00003 -0.00038 -0.00042 2.64522 D73 2.73691 0.00000 0.00003 0.00029 0.00032 2.73723 D74 -0.25400 0.00000 0.00004 0.00037 0.00041 -0.25359 D75 -0.12654 0.00000 0.00001 -0.00051 -0.00049 -0.12704 D76 3.00203 -0.00000 0.00001 -0.00052 -0.00052 3.00152 D77 1.19189 0.00000 0.00001 -0.00040 -0.00039 1.19151 D78 -1.96272 -0.00000 0.00001 -0.00042 -0.00041 -1.96313 D79 -2.74184 0.00000 0.00003 -0.00021 -0.00018 -2.74202 D80 0.38674 0.00000 0.00002 -0.00023 -0.00020 0.38653 D81 0.01006 -0.00000 0.00000 0.00013 0.00013 0.01019 D82 -3.13931 0.00000 0.00000 -0.00008 -0.00008 -3.13939 D83 -3.12683 0.00000 0.00001 0.00081 0.00082 -3.12601 D84 0.00699 0.00000 0.00001 0.00059 0.00060 0.00759 D85 -3.01774 0.00000 0.00005 0.00620 0.00625 -3.01149 D86 0.12475 0.00000 0.00005 0.00612 0.00618 0.13092 D87 0.13195 0.00000 0.00005 0.00642 0.00647 0.13843 D88 -3.00874 0.00000 0.00005 0.00635 0.00640 -3.00234 D89 -3.13357 -0.00000 -0.00000 0.00018 0.00018 -3.13339 D90 0.01695 0.00000 0.00000 0.00070 0.00071 0.01766 D91 0.00713 -0.00000 -0.00000 0.00026 0.00026 0.00738 D92 -3.12554 0.00000 0.00000 0.00078 0.00079 -3.12475 D93 3.13508 0.00000 -0.00000 -0.00017 -0.00017 3.13490 D94 -0.00512 0.00000 0.00000 -0.00011 -0.00010 -0.00523 D95 -0.00563 -0.00000 -0.00000 -0.00025 -0.00025 -0.00588 D96 3.13735 0.00000 0.00000 -0.00018 -0.00018 3.13717 D97 -0.00367 0.00000 0.00001 -0.00012 -0.00012 -0.00379 D98 -3.14092 0.00000 0.00001 0.00015 0.00016 -3.14076 D99 3.12911 -0.00000 -0.00000 -0.00064 -0.00064 3.12848 D100 -0.00813 -0.00000 -0.00000 -0.00036 -0.00036 -0.00849 D101 -0.00134 -0.00000 -0.00000 -0.00004 -0.00004 -0.00138 D102 -3.14049 -0.00000 0.00000 0.00015 0.00015 -3.14034 D103 3.13592 -0.00000 -0.00000 -0.00031 -0.00031 3.13561 D104 -0.00322 -0.00000 0.00000 -0.00012 -0.00012 -0.00334 D105 0.00281 -0.00000 -0.00000 0.00005 0.00005 0.00286 D106 -3.14011 -0.00000 -0.00000 0.00005 0.00005 -3.14006 D107 -3.14123 -0.00000 -0.00001 -0.00013 -0.00014 -3.14137 D108 -0.00097 -0.00000 -0.00001 -0.00013 -0.00014 -0.00111 D109 0.00072 0.00000 0.00001 0.00009 0.00010 0.00082 D110 3.14091 0.00000 -0.00000 0.00003 0.00003 3.14094 D111 -3.13954 0.00000 0.00000 0.00009 0.00010 -3.13944 D112 0.00065 -0.00000 -0.00000 0.00003 0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.021791 0.000006 NO RMS Displacement 0.003759 0.000004 NO Predicted change in Energy=-8.218117D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.610259 5.316252 7.280626 2 9 0 -1.115249 7.949091 3.829871 3 9 0 3.890584 9.617629 3.864644 4 8 0 3.103511 5.629171 4.901059 5 1 0 3.255707 5.387993 3.965726 6 7 0 5.278431 7.433122 0.957153 7 7 0 4.368449 6.034116 2.468006 8 7 0 4.958113 7.078152 3.089324 9 7 0 2.046812 7.544981 8.477694 10 7 0 -0.367147 9.396302 15.461314 11 6 0 4.583582 6.293471 1.190787 12 6 0 5.492060 7.901222 2.174601 13 6 0 4.933922 7.173204 4.540706 14 6 0 3.529984 6.931442 5.060397 15 6 0 2.416010 8.011954 4.920196 16 6 0 1.057600 7.523045 4.581521 17 6 0 0.114796 8.380144 4.146536 18 6 0 0.350093 9.810979 4.258389 19 6 0 1.639503 10.187899 4.202317 20 6 0 2.663091 9.351032 4.358218 21 6 0 3.062032 7.584004 6.292659 22 6 0 2.278432 6.925223 7.358249 23 6 0 0.978702 5.534834 8.859310 24 6 0 1.310436 6.769527 9.346364 25 6 0 0.949875 7.317848 10.667468 26 6 0 0.338542 6.520134 11.643861 27 6 0 -0.003907 7.050080 12.877580 28 6 0 0.268468 8.395772 13.151708 29 6 0 0.883997 9.201808 12.188097 30 6 0 1.220796 8.661379 10.956091 31 6 0 -0.083592 8.950058 14.431143 32 1 0 4.226441 5.638157 0.409723 33 1 0 6.010245 8.811355 2.439731 34 1 0 0.824945 6.472011 4.699758 35 1 0 -0.474850 10.448944 4.570020 36 1 0 3.689888 8.375593 6.689467 37 1 0 0.402345 4.752252 9.330476 38 1 0 0.134020 5.473391 11.446946 39 1 0 -0.476049 6.429519 13.630699 40 1 0 1.093221 10.242721 12.407784 41 1 0 1.697283 9.275802 10.201585 42 1 0 5.317821 8.150462 4.822647 43 1 0 5.575795 6.393926 4.960549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.125227 0.000000 3 F 5.947324 5.276703 0.000000 4 O 2.826670 4.932282 4.195406 0.000000 5 H 3.701515 5.067834 4.278213 0.977843 0.000000 6 N 7.610712 7.028363 3.892518 4.851691 4.162388 7 N 5.593233 5.965966 3.875631 2.771966 1.974547 8 N 5.646188 6.180022 2.861762 2.970098 2.553998 9 N 2.567252 5.635973 5.382898 4.192763 5.145083 10 N 9.353106 11.744979 12.355566 11.736939 12.701974 11 C 6.847025 6.494807 4.322012 4.049447 3.206779 12 C 6.915341 6.811662 2.892580 4.277961 3.811263 13 C 4.690648 6.140013 2.742413 2.421631 2.516741 14 C 3.350165 4.912026 2.962339 1.379557 1.912006 15 C 3.672558 3.696289 2.422137 2.480056 2.915695 16 C 3.529949 2.338325 3.595412 2.806174 3.125592 17 C 4.631022 1.341304 3.983391 4.131534 4.341772 18 C 5.560981 2.407796 3.567562 5.047955 5.300099 19 C 5.762794 3.569263 2.346614 4.838756 5.070226 20 C 5.091991 4.064535 1.349603 3.786937 4.026279 21 C 2.868174 4.862951 3.273742 2.399925 3.205400 22 C 1.743924 5.001483 4.696100 2.897980 3.850631 23 C 1.714318 5.958903 7.077779 4.493492 5.399396 24 C 2.543457 6.140604 6.694632 4.927095 5.885914 25 C 3.989134 7.170491 7.759844 6.382888 7.345376 26 C 4.701533 8.075510 9.095476 7.341951 8.291281 27 C 6.077629 9.159931 10.148516 8.677552 9.633730 28 C 6.764130 9.434556 10.043019 9.152310 10.116947 29 C 6.301450 8.684827 8.859590 8.413733 9.368969 30 C 4.985037 7.533091 7.637460 7.028678 7.982551 31 C 8.197778 10.698281 11.308873 10.583403 11.548340 32 H 7.359167 6.750666 5.280670 4.629595 3.694599 33 H 7.416866 7.310859 2.678324 4.963218 4.651403 34 H 2.934855 2.588981 4.471071 2.437778 2.760888 35 H 6.167625 2.684622 4.499517 6.012026 6.316285 36 H 3.746184 5.607899 3.092338 3.329425 4.066083 37 H 2.445207 6.540606 8.106480 5.261656 6.109533 38 H 4.422917 8.106145 9.422196 7.189630 8.106841 39 H 6.776095 9.938506 11.162766 9.468919 10.412611 40 H 7.129177 9.149790 9.011171 9.037534 9.975624 41 H 4.921139 7.090080 6.714479 6.585664 7.511969 42 H 5.274508 6.512338 2.259945 3.356520 3.552163 43 H 4.719069 6.961827 3.799105 2.588547 2.717422 6 7 8 9 10 6 N 0.000000 7 N 2.251214 0.000000 8 N 2.185122 1.350463 0.000000 9 N 8.186233 6.617330 6.142323 0.000000 10 N 15.687489 14.232224 13.667420 7.617449 0.000000 11 C 1.355066 1.320923 2.088167 7.816681 15.420286 12 C 1.321717 2.198789 1.341365 7.192052 14.598024 13 C 3.609445 2.431741 1.454693 4.896274 12.341117 14 C 4.488358 2.868572 2.438484 3.775467 11.377269 15 C 4.922825 3.706359 3.269001 3.606961 10.989884 16 C 5.564130 4.200664 4.199832 4.019849 11.131437 17 C 6.142649 5.139540 5.125485 4.815507 11.370534 18 C 6.390687 5.798047 5.483512 5.080959 11.233518 19 C 5.600150 5.263924 4.682142 5.042793 11.463781 20 C 4.699535 4.181277 3.470332 4.540011 11.509262 21 C 5.779517 4.328608 3.756643 2.409683 9.955297 22 C 7.087453 5.392283 5.042599 1.300348 8.874963 23 C 9.194306 7.251788 7.177067 2.308068 7.765867 24 C 9.303989 7.563338 7.249231 1.377740 6.863443 25 C 10.632023 8.975845 8.576229 2.459669 5.388458 26 C 11.808546 10.033577 9.738168 3.740736 4.831489 27 C 13.044017 11.336176 10.974169 4.879485 3.508901 28 C 13.218684 11.684552 11.179467 5.072747 2.596025 29 C 12.189069 10.800733 10.192939 4.226619 3.509578 30 C 10.860560 9.426442 8.852128 2.840968 4.833085 31 C 14.580836 13.093510 12.552278 6.477377 1.157925 32 H 2.151340 2.100829 3.128768 8.571984 16.179465 33 H 2.152467 3.226353 2.129071 7.332769 14.511200 34 H 5.896132 4.210569 4.477051 4.113031 11.215331 35 H 7.432915 6.882348 6.562910 5.482855 10.942575 36 H 6.022553 4.874801 4.031473 2.566587 9.718368 37 H 10.053647 8.029113 8.069500 3.351245 7.729585 38 H 11.846572 9.943146 9.782484 4.094718 5.635206 39 H 13.954928 12.175024 11.877350 5.844873 3.487809 40 H 12.511066 11.280011 10.572870 4.861352 3.489004 41 H 10.083631 8.800675 8.126927 2.467734 5.651650 42 H 3.931688 3.305232 2.069697 4.942214 12.126509 43 H 4.146750 2.792833 2.085948 5.113604 12.433779 11 12 13 14 15 11 C 0.000000 12 C 2.092388 0.000000 13 C 3.481182 2.537711 0.000000 14 C 4.060906 3.621882 1.516433 0.000000 15 C 4.643279 4.124637 2.680932 1.558236 0.000000 16 C 5.043955 5.059714 3.892291 2.586890 1.482906 17 C 5.749844 5.747421 4.983578 3.820653 2.455545 18 C 6.301228 5.867637 5.296135 4.364248 2.818243 19 C 5.736156 4.917592 4.478403 3.861959 2.419308 20 C 4.803081 3.856578 3.151652 2.664389 1.473090 21 C 5.478110 4.792083 2.596549 1.470811 1.576116 22 C 6.614410 6.176583 3.879648 2.616591 2.672829 23 C 8.507464 8.405684 6.080984 4.784485 4.870175 24 C 8.800770 8.378597 6.032160 4.829299 4.728307 25 C 10.201013 9.648863 7.309635 6.184296 5.971807 26 C 11.284436 10.868901 8.485212 7.327788 7.193683 27 C 12.577704 12.061668 9.690241 8.579674 8.372643 28 C 12.888116 12.166650 9.869676 8.845964 8.515695 29 C 11.961864 11.099363 8.888178 7.934729 7.522314 30 C 10.596059 9.794697 7.560366 6.563858 6.187270 31 C 14.288002 13.505952 11.231803 10.244199 9.878571 32 H 1.080299 3.136567 4.463398 4.877131 5.408968 33 H 3.151979 1.080348 2.873344 4.068618 4.439625 34 H 5.145106 5.495546 4.171410 2.767377 2.225199 35 H 7.367150 6.916135 6.323460 5.352755 3.797185 36 H 5.947218 4.884348 2.758719 2.182890 2.210276 37 H 9.279690 9.328867 7.024109 5.724035 5.842181 38 H 11.209814 10.980862 8.580477 7.378787 7.365477 39 H 13.430182 13.001015 10.604189 9.473664 9.313483 40 H 12.393555 11.382022 9.277060 8.419411 7.924018 41 H 9.920660 8.984557 6.851445 5.940255 5.477860 42 H 4.144627 2.665450 1.087153 2.176900 2.906752 43 H 3.899447 3.168668 1.093409 2.117601 3.550194 16 17 18 19 20 16 C 0.000000 17 C 1.346369 0.000000 18 C 2.416531 1.454360 0.000000 19 C 2.753880 2.365549 1.344542 0.000000 20 C 2.443153 2.735185 2.360398 1.331309 0.000000 21 C 2.636182 3.731739 4.056142 3.629516 2.650208 22 C 3.091609 4.136812 4.653516 4.584015 3.877202 23 C 4.717912 5.572465 6.312610 6.616287 6.136803 24 C 4.830678 5.573316 6.005013 6.185044 5.777148 25 C 6.090358 6.659458 6.903024 7.107106 6.846574 26 C 7.169346 7.727844 8.085480 8.397712 8.154636 27 C 8.377057 8.832569 9.057502 9.370533 9.218827 28 C 8.650578 9.006497 9.005588 9.229467 9.163635 29 C 7.791558 8.119944 7.970973 8.081822 8.030843 30 C 6.477467 6.904517 6.851198 6.936789 6.788796 31 C 10.017671 10.302295 10.218326 10.446539 10.448390 32 H 5.567608 6.195796 6.873918 6.463449 5.640932 33 H 5.547585 6.152678 6.028606 4.909681 3.895547 34 H 1.082951 2.109820 3.401323 3.836506 3.432811 35 H 3.302941 2.192476 1.088414 2.161907 3.331208 36 H 3.478393 4.387231 4.373180 3.697898 2.727730 37 H 5.537078 6.333839 7.163765 7.574618 7.140245 38 H 7.224136 7.857835 8.398614 8.773695 8.466543 39 H 9.243133 9.700689 9.997849 10.367997 10.216082 40 H 8.285427 8.524947 8.194588 8.223814 8.249552 41 H 5.921695 6.322190 6.117427 6.068482 5.923122 42 H 4.312920 5.251794 5.268209 4.250409 2.950365 43 H 4.672542 5.867724 6.283091 5.519378 4.194177 21 22 23 24 25 21 C 0.000000 22 C 1.477668 0.000000 23 C 3.889352 2.423977 0.000000 24 C 3.613388 2.216722 1.368113 0.000000 25 C 4.865285 3.587499 2.539567 1.475119 0.000000 26 C 6.097916 4.721624 3.022307 2.507043 1.401220 27 C 7.283285 5.973916 4.405448 3.778318 2.421981 28 C 7.450472 6.306080 5.207118 4.267437 2.792434 29 C 6.489786 5.518579 4.953432 3.764743 2.421974 30 C 5.128205 4.132468 3.772317 2.485630 1.400634 31 C 8.831533 7.726897 6.620992 5.705524 4.230533 32 H 6.304848 7.330300 9.052845 9.468191 10.898559 33 H 5.004339 6.455675 8.789938 8.599933 9.774127 34 H 2.962840 3.063593 4.266593 4.681363 6.028649 35 H 4.866714 5.269857 6.682761 6.287990 7.000891 36 H 1.085483 2.131443 4.486497 3.911565 4.944794 37 H 4.931641 3.482985 1.080102 2.212302 2.944421 38 H 6.292425 4.839810 2.722705 2.734295 2.162227 39 H 8.227860 6.868516 5.067831 4.654316 3.406336 40 H 6.952679 6.156973 5.896522 4.634927 3.406483 41 H 4.472630 3.734637 4.038923 2.676279 2.146916 42 H 2.751435 4.143474 6.477972 6.199204 7.343986 43 H 3.083797 4.111428 6.088648 6.129415 7.404167 26 27 28 29 30 26 C 0.000000 27 C 1.385704 0.000000 28 C 2.407599 1.400079 0.000000 29 C 2.790177 2.427693 1.398970 0.000000 30 C 2.415849 2.790753 2.407948 1.386844 0.000000 31 C 3.721783 2.455570 1.438100 2.455781 3.723003 32 H 11.920549 13.241481 13.624544 12.751535 11.375396 33 H 11.051421 12.174596 12.160887 11.020958 9.771883 34 H 6.961283 8.240019 8.685965 7.970602 6.640160 35 H 8.132427 8.988304 8.855135 7.838170 6.844889 36 H 6.262608 7.327608 7.312120 6.228209 4.937830 37 H 2.912254 4.245821 5.281569 5.310041 4.312048 38 H 1.084563 2.133467 3.385942 3.874644 3.403717 39 H 2.149255 1.084067 2.156359 3.408285 3.874792 40 H 3.874373 3.408424 2.155195 1.084222 2.150426 41 H 3.394118 3.874124 3.393994 2.147822 1.083436 42 H 8.601171 9.716665 9.743173 8.661061 7.393631 43 H 8.491842 9.707882 9.963443 9.062815 7.749443 31 32 33 34 35 31 C 0.000000 32 H 15.038128 0.000000 33 H 13.451693 4.167983 0.000000 34 H 10.082956 5.538041 6.121078 0.000000 35 H 9.982058 7.909101 7.019707 4.185964 0.000000 36 H 8.631495 6.871436 4.861502 3.973722 5.112327 37 H 6.623783 9.746198 9.767663 4.957793 7.475541 38 H 4.586938 11.772653 11.260637 6.855593 8.509933 39 H 2.673546 14.054674 13.152297 9.025303 9.912198 40 H 2.673920 13.227719 11.206605 8.585096 7.995744 41 H 4.600737 10.747542 8.891778 6.236370 6.148898 42 H 11.051597 5.193908 2.567979 4.797732 6.237137 43 H 11.324955 4.806450 3.519550 4.758643 7.294243 36 37 38 39 40 36 H 0.000000 37 H 5.559808 0.000000 38 H 6.610642 2.251995 0.000000 39 H 8.326039 4.698586 2.460720 0.000000 40 H 6.551946 6.331854 4.958809 4.301004 0.000000 41 H 4.137127 4.785206 4.295701 4.958177 2.483372 42 H 2.487140 7.485337 8.827222 10.682338 8.930795 43 H 3.236171 6.968209 8.516668 10.573437 9.506208 41 42 43 41 H 0.000000 42 H 6.580855 0.000000 43 H 7.128570 1.780726 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270068 0.0637336 0.0618155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7169208838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.005089 0.003725 -0.002534 Rot= 1.000000 -0.000076 0.000028 0.000199 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2744 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1754 1298. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117481 A.U. after 8 cycles NFock= 8 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 0.000008094 0.000010301 0.000007150 2 9 -0.000012457 -0.000001370 0.000012440 3 9 -0.000016933 0.000012309 -0.000000291 4 8 0.000000244 0.000034054 0.000064934 5 1 0.000005948 -0.000004803 -0.000075096 6 7 -0.000021032 -0.000026133 0.000019101 7 7 0.000006511 0.000032326 -0.000000918 8 7 0.000006703 -0.000021245 0.000009771 9 7 -0.000007101 -0.000026595 0.000003284 10 7 0.000008238 -0.000015906 -0.000018244 11 6 0.000022931 0.000023418 -0.000030080 12 6 -0.000015751 -0.000015411 0.000001396 13 6 -0.000015459 0.000005425 -0.000005203 14 6 -0.000009776 -0.000030910 -0.000005050 15 6 -0.000011781 0.000017550 -0.000014101 16 6 -0.000001454 -0.000017038 0.000000078 17 6 0.000027904 0.000015078 -0.000006955 18 6 -0.000004489 -0.000033814 -0.000025528 19 6 0.000012509 0.000012368 0.000029252 20 6 0.000015909 0.000003495 -0.000006284 21 6 0.000015101 0.000011157 0.000020516 22 6 -0.000020326 -0.000008980 -0.000007643 23 6 -0.000000642 0.000023624 0.000006286 24 6 0.000000042 0.000002132 0.000006613 25 6 0.000001132 0.000003740 -0.000000121 26 6 0.000010875 0.000024737 -0.000000060 27 6 0.000012580 0.000010085 -0.000022705 28 6 0.000004758 -0.000004941 0.000004584 29 6 -0.000009018 -0.000032943 0.000007458 30 6 -0.000006200 -0.000025962 -0.000008156 31 6 -0.000014411 0.000021625 0.000033306 32 1 0.000001538 0.000003399 -0.000010487 33 1 -0.000000586 0.000008740 -0.000009081 34 1 -0.000002140 -0.000004635 0.000000316 35 1 -0.000005237 0.000013119 0.000004777 36 1 0.000002525 0.000009614 0.000005358 37 1 -0.000001328 -0.000008576 0.000000984 38 1 -0.000002775 -0.000013940 -0.000006965 39 1 -0.000002923 -0.000001748 0.000006392 40 1 0.000000954 0.000002421 0.000006182 41 1 0.000005184 -0.000001317 -0.000007037 42 1 -0.000001763 0.000005528 0.000001655 43 1 0.000013901 -0.000009978 0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075096 RMS 0.000016391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073281 RMS 0.000010844 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= 1.20D-07 DEPred=-8.22D-09 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.30D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00225 0.00309 0.00576 0.00781 Eigenvalues --- 0.01175 0.01558 0.01628 0.01714 0.01819 Eigenvalues --- 0.01831 0.01928 0.01966 0.01981 0.02095 Eigenvalues --- 0.02108 0.02144 0.02154 0.02186 0.02193 Eigenvalues --- 0.02200 0.02207 0.02256 0.02273 0.02352 Eigenvalues --- 0.02490 0.02556 0.02597 0.02611 0.03008 Eigenvalues --- 0.03225 0.03636 0.04812 0.05328 0.05591 Eigenvalues --- 0.06012 0.06163 0.06773 0.07019 0.07487 Eigenvalues --- 0.07828 0.08152 0.09167 0.10637 0.12547 Eigenvalues --- 0.12896 0.14349 0.15461 0.15878 0.15943 Eigenvalues --- 0.15990 0.15999 0.16006 0.16048 0.16146 Eigenvalues --- 0.16438 0.17337 0.18321 0.19396 0.21178 Eigenvalues --- 0.22010 0.22246 0.22961 0.23067 0.23956 Eigenvalues --- 0.24003 0.24325 0.24506 0.24793 0.24995 Eigenvalues --- 0.25370 0.25745 0.26088 0.27804 0.28923 Eigenvalues --- 0.29891 0.30551 0.31488 0.32321 0.32551 Eigenvalues --- 0.33365 0.33654 0.34411 0.34698 0.34925 Eigenvalues --- 0.35126 0.35242 0.35315 0.35360 0.35422 Eigenvalues --- 0.35452 0.35604 0.35645 0.35809 0.35980 Eigenvalues --- 0.36122 0.37288 0.40020 0.40558 0.42317 Eigenvalues --- 0.42531 0.43835 0.45089 0.45805 0.46364 Eigenvalues --- 0.46687 0.48097 0.48246 0.49604 0.50006 Eigenvalues --- 0.50893 0.51626 0.52118 0.52544 0.54563 Eigenvalues --- 0.55535 0.56974 0.58385 0.60475 0.64305 Eigenvalues --- 0.64846 0.73662 1.30405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.37166058D-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. 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: 0.04398 0.95602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00359474 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 -0.00001 -0.00007 -0.00000 -0.00007 3.29547 R2 3.23959 0.00001 0.00002 0.00000 0.00002 3.23961 R3 2.53470 0.00001 0.00004 0.00000 0.00004 2.53473 R4 2.55038 -0.00001 -0.00003 -0.00000 -0.00004 2.55035 R5 1.84786 0.00007 0.00016 0.00000 0.00016 1.84802 R6 2.60699 -0.00003 -0.00006 -0.00000 -0.00006 2.60692 R7 2.56070 -0.00005 -0.00009 -0.00000 -0.00010 2.56061 R8 2.49768 -0.00001 -0.00002 -0.00000 -0.00002 2.49767 R9 2.55201 -0.00001 -0.00002 -0.00000 -0.00002 2.55199 R10 2.49618 0.00002 0.00004 0.00000 0.00004 2.49623 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74897 0.00002 0.00003 0.00000 0.00003 2.74900 R13 2.45730 -0.00000 -0.00002 0.00000 -0.00002 2.45728 R14 2.60355 -0.00001 -0.00002 -0.00000 -0.00003 2.60352 R15 2.18816 -0.00002 -0.00002 -0.00000 -0.00002 2.18814 R16 2.04147 0.00001 0.00001 0.00000 0.00001 2.04148 R17 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05442 0.00000 0.00001 0.00000 0.00001 2.05444 R20 2.06624 0.00002 0.00005 0.00000 0.00005 2.06629 R21 2.94464 -0.00000 0.00003 0.00000 0.00003 2.94467 R22 2.77943 0.00003 0.00003 0.00000 0.00003 2.77946 R23 2.80229 -0.00000 -0.00002 -0.00000 -0.00002 2.80227 R24 2.78374 0.00001 -0.00003 -0.00000 -0.00003 2.78370 R25 2.97843 0.00001 0.00013 0.00000 0.00014 2.97857 R26 2.54427 -0.00001 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04648 0.00001 0.00001 0.00000 0.00001 2.04649 R28 2.74834 -0.00001 -0.00006 -0.00000 -0.00006 2.74829 R29 2.54082 0.00001 0.00003 0.00000 0.00003 2.54085 R30 2.05680 0.00001 0.00003 0.00000 0.00004 2.05684 R31 2.51581 -0.00001 0.00003 0.00000 0.00003 2.51584 R32 2.79239 0.00002 0.00004 0.00000 0.00004 2.79242 R33 2.05127 0.00001 0.00002 0.00000 0.00003 2.05129 R34 2.58536 -0.00002 -0.00001 -0.00000 -0.00001 2.58535 R35 2.04110 0.00001 0.00001 0.00000 0.00001 2.04111 R36 2.78757 -0.00001 0.00000 -0.00000 0.00000 2.78757 R37 2.64792 -0.00002 -0.00001 -0.00000 -0.00001 2.64791 R38 2.64682 -0.00003 -0.00005 -0.00000 -0.00005 2.64677 R39 2.61860 0.00000 -0.00003 0.00000 -0.00003 2.61857 R40 2.04953 0.00001 0.00003 0.00000 0.00003 2.04955 R41 2.64577 -0.00001 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04859 0.00001 0.00002 0.00000 0.00002 2.04861 R43 2.64367 -0.00001 -0.00005 -0.00000 -0.00005 2.64362 R44 2.71761 0.00002 0.00003 0.00000 0.00004 2.71765 R45 2.62076 0.00001 0.00003 0.00000 0.00003 2.62078 R46 2.04888 0.00001 0.00002 0.00000 0.00002 2.04890 R47 2.04740 0.00001 0.00000 0.00000 0.00000 2.04740 A1 1.55332 0.00000 0.00001 0.00000 0.00001 1.55333 A2 1.87045 -0.00002 -0.00005 -0.00000 -0.00005 1.87039 A3 1.79459 0.00001 0.00004 0.00000 0.00004 1.79462 A4 1.79461 0.00002 0.00003 0.00000 0.00003 1.79464 A5 1.91181 -0.00002 -0.00005 -0.00000 -0.00005 1.91176 A6 2.09703 0.00003 0.00009 0.00000 0.00009 2.09713 A7 2.27432 -0.00001 -0.00004 -0.00000 -0.00005 2.27427 A8 1.94952 0.00002 0.00009 0.00000 0.00009 1.94961 A9 1.99913 -0.00001 -0.00003 -0.00000 -0.00003 1.99910 A10 2.15920 -0.00000 -0.00002 -0.00000 -0.00002 2.15919 A11 2.12485 0.00001 0.00005 0.00000 0.00005 2.12490 A12 1.92462 0.00001 0.00001 0.00000 0.00001 1.92463 A13 2.21672 -0.00002 -0.00009 -0.00000 -0.00009 2.21663 A14 2.14183 0.00001 0.00008 0.00000 0.00008 2.14191 A15 1.92507 0.00002 0.00000 0.00000 0.00000 1.92507 A16 1.88769 -0.00000 -0.00003 -0.00000 -0.00004 1.88765 A17 1.90368 -0.00001 0.00001 0.00000 0.00001 1.90369 A18 1.96207 -0.00001 -0.00004 -0.00000 -0.00005 1.96202 A19 1.87368 0.00000 0.00008 0.00000 0.00008 1.87376 A20 1.91111 0.00000 -0.00001 -0.00000 -0.00001 1.91110 A21 1.97917 -0.00000 -0.00001 -0.00000 -0.00001 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 0.00000 2.00775 A23 2.00119 0.00001 0.00009 0.00000 0.00009 2.00128 A24 2.11820 0.00001 -0.00011 -0.00000 -0.00011 2.11809 A25 2.10708 -0.00000 0.00002 -0.00000 0.00002 2.10710 A26 2.03399 -0.00002 -0.00010 -0.00000 -0.00010 2.03389 A27 2.14689 0.00000 0.00014 0.00000 0.00014 2.14703 A28 1.94574 0.00001 0.00007 0.00000 0.00007 1.94581 A29 2.07696 -0.00001 -0.00009 -0.00000 -0.00009 2.07687 A30 2.10630 -0.00001 -0.00005 -0.00000 -0.00005 2.10625 A31 2.10061 -0.00001 -0.00007 -0.00000 -0.00007 2.10053 A32 2.08500 0.00001 0.00004 0.00000 0.00004 2.08504 A33 2.09749 0.00000 0.00003 0.00000 0.00003 2.09751 A34 2.11048 -0.00000 -0.00004 -0.00000 -0.00004 2.11044 A35 2.07453 -0.00000 -0.00007 -0.00000 -0.00008 2.07445 A36 2.08078 0.00000 0.00007 0.00000 0.00008 2.08086 A37 2.01279 0.00001 0.00009 0.00000 0.00010 2.01289 A38 2.06696 0.00000 -0.00002 -0.00000 -0.00002 2.06694 A39 2.18276 -0.00001 -0.00009 -0.00000 -0.00010 2.18267 A40 2.16064 -0.00000 -0.00007 -0.00000 -0.00008 2.16056 A41 2.06195 0.00003 0.00008 0.00000 0.00008 2.06203 A42 2.13210 -0.00001 -0.00007 -0.00000 -0.00007 2.13203 A43 2.07960 -0.00001 0.00000 0.00000 0.00000 2.07960 A44 2.18351 0.00001 0.00005 0.00000 0.00005 2.18356 A45 2.03286 0.00001 0.00007 0.00000 0.00007 2.03293 A46 2.13134 -0.00000 -0.00016 -0.00000 -0.00017 2.13117 A47 1.93628 0.00001 -0.00001 -0.00000 -0.00002 1.93626 A48 1.94790 -0.00001 0.00002 -0.00000 0.00002 1.94792 A49 1.99303 -0.00002 -0.00004 -0.00000 -0.00004 1.99299 A50 2.19248 0.00004 0.00008 0.00000 0.00008 2.19257 A51 2.09761 -0.00002 -0.00004 -0.00000 -0.00004 2.09757 A52 1.93219 -0.00000 0.00002 -0.00000 0.00002 1.93221 A53 2.10124 -0.00000 -0.00013 -0.00000 -0.00013 2.10110 A54 2.24975 0.00000 0.00011 0.00000 0.00012 2.24986 A55 1.99664 -0.00001 -0.00007 -0.00000 -0.00007 1.99657 A56 2.07842 -0.00001 -0.00005 -0.00000 -0.00005 2.07837 A57 2.20810 0.00001 0.00012 0.00000 0.00012 2.20822 A58 2.11658 0.00001 0.00008 0.00000 0.00008 2.11666 A59 2.08728 -0.00001 -0.00001 -0.00000 -0.00001 2.08727 A60 2.07932 -0.00001 -0.00007 -0.00000 -0.00007 2.07925 A61 2.10655 0.00000 0.00005 0.00000 0.00005 2.10659 A62 2.10042 -0.00001 0.00003 -0.00000 0.00003 2.10045 A63 2.07618 0.00000 -0.00007 0.00000 -0.00007 2.07611 A64 2.08728 0.00001 0.00005 0.00000 0.00005 2.08733 A65 2.10276 0.00000 0.00001 0.00000 0.00001 2.10277 A66 2.09313 -0.00001 -0.00005 -0.00000 -0.00005 2.09308 A67 2.09962 -0.00002 -0.00010 -0.00000 -0.00011 2.09951 A68 2.09096 0.00001 0.00006 0.00000 0.00007 2.09103 A69 2.09260 0.00001 0.00004 0.00000 0.00004 2.09264 A70 2.08774 0.00001 0.00007 0.00000 0.00007 2.08781 A71 2.09265 -0.00001 -0.00005 -0.00000 -0.00005 2.09260 A72 2.10279 -0.00000 -0.00002 -0.00000 -0.00002 2.10277 A73 2.10584 0.00000 0.00002 -0.00000 0.00002 2.10586 A74 2.07779 -0.00000 -0.00004 -0.00000 -0.00004 2.07775 A75 2.09956 0.00000 0.00002 0.00000 0.00002 2.09958 A76 3.14152 -0.00001 -0.00005 -0.00000 -0.00005 3.14147 A77 3.14152 0.00001 0.00008 0.00000 0.00008 3.14160 D1 0.00917 0.00000 0.00010 0.00000 0.00010 0.00927 D2 3.13840 0.00000 0.00012 -0.00000 0.00012 3.13852 D3 -0.01049 -0.00000 0.00002 -0.00000 0.00002 -0.01047 D4 3.12624 -0.00000 0.00061 0.00000 0.00061 3.12685 D5 -0.89308 -0.00000 -0.00004 -0.00001 -0.00005 -0.89313 D6 1.65327 -0.00001 -0.00027 -0.00001 -0.00028 1.65300 D7 2.87302 -0.00001 -0.00019 -0.00001 -0.00019 2.87283 D8 -0.00705 0.00000 0.00003 0.00000 0.00003 -0.00702 D9 3.13433 -0.00000 -0.00000 0.00000 0.00000 3.13433 D10 0.00589 0.00000 0.00004 0.00000 0.00004 0.00593 D11 -3.12963 0.00000 0.00008 0.00000 0.00008 -3.12955 D12 -0.00117 0.00001 0.00010 0.00000 0.00011 -0.00107 D13 3.13409 0.00000 -0.00009 -0.00000 -0.00009 3.13399 D14 0.00520 -0.00001 -0.00008 -0.00000 -0.00008 0.00511 D15 -3.13619 -0.00000 -0.00005 -0.00000 -0.00006 -3.13624 D16 -0.00317 -0.00000 -0.00010 -0.00000 -0.00010 -0.00326 D17 3.13266 -0.00000 -0.00013 -0.00000 -0.00013 3.13253 D18 -3.13758 -0.00000 0.00013 0.00000 0.00013 -3.13745 D19 -0.00175 -0.00000 0.00009 0.00000 0.00009 -0.00166 D20 -0.83542 -0.00001 -0.00038 -0.00000 -0.00039 -0.83581 D21 -2.98765 -0.00000 -0.00031 -0.00000 -0.00031 -2.98795 D22 1.21831 0.00000 -0.00028 0.00000 -0.00028 1.21803 D23 2.29834 -0.00001 -0.00063 -0.00001 -0.00063 2.29771 D24 0.14612 -0.00000 -0.00055 -0.00000 -0.00055 0.14557 D25 -1.93111 0.00000 -0.00052 -0.00000 -0.00053 -1.93164 D26 -0.00509 -0.00000 -0.00019 -0.00000 -0.00019 -0.00528 D27 -3.13506 -0.00000 -0.00021 0.00000 -0.00021 -3.13527 D28 -0.00335 0.00000 0.00020 0.00000 0.00020 -0.00315 D29 -3.13759 0.00000 0.00002 0.00000 0.00002 -3.13758 D30 1.20295 -0.00001 -0.00023 -0.00000 -0.00023 1.20272 D31 -1.30142 0.00000 -0.00003 -0.00000 -0.00003 -1.30146 D32 -2.60504 0.00000 -0.00005 -0.00000 -0.00005 -2.60509 D33 -2.97193 -0.00000 -0.00030 -0.00001 -0.00030 -2.97224 D34 0.80688 0.00000 -0.00010 -0.00000 -0.00011 0.80677 D35 -0.49674 0.00000 -0.00012 -0.00000 -0.00012 -0.49686 D36 -0.86919 -0.00001 -0.00028 -0.00001 -0.00029 -0.86948 D37 2.90962 -0.00000 -0.00009 -0.00000 -0.00009 2.90952 D38 1.60600 -0.00000 -0.00011 -0.00000 -0.00011 1.60589 D39 -0.04179 0.00001 0.00018 0.00000 0.00018 -0.04160 D40 -2.56114 0.00000 -0.00002 -0.00000 -0.00002 -2.56116 D41 2.45298 0.00000 -0.00002 -0.00000 -0.00002 2.45296 D42 -0.06637 -0.00000 -0.00022 -0.00001 -0.00023 -0.06660 D43 0.07420 -0.00000 -0.00021 -0.00000 -0.00022 0.07398 D44 2.66656 0.00001 0.00008 0.00000 0.00008 2.66665 D45 -2.39321 -0.00000 -0.00036 -0.00001 -0.00036 -2.39357 D46 0.19915 0.00000 -0.00006 0.00000 -0.00006 0.19909 D47 -2.87796 0.00000 -0.00013 -0.00000 -0.00014 -2.87810 D48 0.27824 0.00000 -0.00004 -0.00000 -0.00004 0.27821 D49 -0.28940 0.00000 0.00008 0.00000 0.00008 -0.28932 D50 2.86680 0.00000 0.00018 0.00000 0.00018 2.86698 D51 2.28825 -0.00000 -0.00005 -0.00000 -0.00005 2.28819 D52 -0.83874 -0.00000 0.00005 -0.00000 0.00005 -0.83869 D53 0.07734 -0.00000 0.00017 0.00001 0.00017 0.07751 D54 3.07422 -0.00000 0.00024 0.00001 0.00024 3.07447 D55 -2.46942 0.00000 0.00003 0.00000 0.00003 -2.46939 D56 0.52747 0.00000 0.00010 0.00000 0.00010 0.52756 D57 1.24689 0.00000 0.00017 0.00001 0.00018 1.24706 D58 -2.03941 0.00000 0.00024 0.00001 0.00025 -2.03916 D59 -0.20122 -0.00002 -0.00018 -0.00000 -0.00019 -0.20141 D60 -2.55545 -0.00001 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32367 -0.00002 -0.00029 -0.00001 -0.00030 2.32337 D62 -0.03056 -0.00001 -0.00011 -0.00000 -0.00011 -0.03067 D63 3.13500 0.00001 0.00026 0.00001 0.00027 3.13527 D64 -0.20822 -0.00000 0.00002 0.00000 0.00002 -0.20819 D65 -0.02131 0.00001 0.00017 0.00000 0.00017 -0.02114 D66 2.91866 -0.00000 -0.00008 -0.00000 -0.00008 2.91858 D67 -2.82884 -0.00001 -0.00052 -0.00001 -0.00053 -2.82938 D68 0.51866 -0.00000 -0.00042 -0.00001 -0.00043 0.51824 D69 0.51019 -0.00000 -0.00029 -0.00001 -0.00029 0.50990 D70 -2.42549 0.00001 -0.00018 -0.00000 -0.00019 -2.42568 D71 -0.27489 0.00001 0.00050 0.00001 0.00051 -0.27438 D72 2.64522 0.00000 0.00040 0.00001 0.00041 2.64563 D73 2.73723 -0.00000 -0.00031 -0.00001 -0.00031 2.73691 D74 -0.25359 -0.00001 -0.00039 -0.00001 -0.00040 -0.25399 D75 -0.12704 0.00001 0.00047 0.00000 0.00047 -0.12656 D76 3.00152 0.00000 0.00049 0.00000 0.00049 3.00201 D77 1.19151 -0.00000 0.00037 0.00000 0.00037 1.19188 D78 -1.96313 -0.00000 0.00039 -0.00000 0.00039 -1.96274 D79 -2.74202 -0.00001 0.00017 -0.00000 0.00017 -2.74185 D80 0.38653 -0.00001 0.00020 -0.00001 0.00019 0.38672 D81 0.01019 0.00000 -0.00013 0.00000 -0.00013 0.01007 D82 -3.13939 0.00000 0.00008 0.00000 0.00008 -3.13931 D83 -3.12601 -0.00000 -0.00078 -0.00000 -0.00078 -3.12679 D84 0.00759 -0.00000 -0.00058 -0.00000 -0.00058 0.00701 D85 -3.01149 -0.00000 -0.00598 0.00000 -0.00597 -3.01747 D86 0.13092 -0.00000 -0.00590 0.00000 -0.00590 0.12502 D87 0.13843 -0.00000 -0.00619 0.00000 -0.00619 0.13224 D88 -3.00234 -0.00000 -0.00612 0.00000 -0.00611 -3.00845 D89 -3.13339 0.00000 -0.00017 0.00000 -0.00017 -3.13356 D90 0.01766 -0.00000 -0.00068 -0.00000 -0.00068 0.01698 D91 0.00738 0.00000 -0.00025 0.00000 -0.00025 0.00714 D92 -3.12475 -0.00000 -0.00075 0.00000 -0.00075 -3.12550 D93 3.13490 0.00000 0.00017 0.00000 0.00017 3.13507 D94 -0.00523 -0.00000 0.00010 -0.00000 0.00010 -0.00513 D95 -0.00588 0.00000 0.00024 0.00000 0.00024 -0.00565 D96 3.13717 -0.00000 0.00017 -0.00000 0.00017 3.13734 D97 -0.00379 -0.00000 0.00011 -0.00000 0.00011 -0.00368 D98 -3.14076 -0.00000 -0.00015 -0.00000 -0.00015 -3.14091 D99 3.12848 0.00000 0.00061 -0.00000 0.00061 3.12909 D100 -0.00849 0.00000 0.00035 -0.00000 0.00035 -0.00814 D101 -0.00138 0.00000 0.00004 0.00000 0.00004 -0.00134 D102 -3.14034 -0.00000 -0.00014 -0.00000 -0.00014 -3.14048 D103 3.13561 0.00000 0.00030 0.00000 0.00030 3.13591 D104 -0.00334 -0.00000 0.00012 -0.00000 0.00012 -0.00323 D105 0.00286 0.00000 -0.00004 0.00000 -0.00004 0.00281 D106 -3.14006 0.00000 -0.00005 0.00000 -0.00005 -3.14011 D107 -3.14137 0.00000 0.00014 0.00000 0.00014 -3.14124 D108 -0.00111 0.00000 0.00013 0.00000 0.00014 -0.00097 D109 0.00082 -0.00000 -0.00009 -0.00000 -0.00009 0.00073 D110 3.14094 0.00000 -0.00002 0.00000 -0.00002 3.14091 D111 -3.13944 -0.00000 -0.00009 -0.00000 -0.00009 -3.13953 D112 0.00067 0.00000 -0.00002 0.00000 -0.00002 0.00065 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.020840 0.000006 NO RMS Displacement 0.003595 0.000004 NO Predicted change in Energy=-1.185874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612403 5.315389 7.281397 2 9 0 -1.115651 7.945924 3.831321 3 9 0 3.888927 9.618358 3.864501 4 8 0 3.105035 5.629122 4.901128 5 1 0 3.257082 5.388170 3.965624 6 7 0 5.277110 7.434476 0.956586 7 7 0 4.369459 6.034435 2.467809 8 7 0 4.958079 7.079185 3.088899 9 7 0 2.047195 7.544766 8.477736 10 7 0 -0.367731 9.397603 15.460582 11 6 0 4.583825 6.293987 1.190477 12 6 0 5.490589 7.902908 2.173923 13 6 0 4.934237 7.174415 4.540290 14 6 0 3.530639 6.931647 5.060429 15 6 0 2.415911 8.011421 4.920369 16 6 0 1.057798 7.521444 4.582083 17 6 0 0.114265 8.377868 4.147357 18 6 0 0.348475 9.808861 4.259083 19 6 0 1.637581 10.186880 4.202999 20 6 0 2.661830 9.350714 4.358442 21 6 0 3.062539 7.583964 6.292784 22 6 0 2.279364 6.924849 7.358507 23 6 0 0.980439 5.534089 8.859912 24 6 0 1.311151 6.769206 9.346570 25 6 0 0.950126 7.317846 10.667415 26 6 0 0.332689 6.522133 11.641586 27 6 0 -0.009898 7.052391 12.875115 28 6 0 0.268345 8.396447 13.151364 29 6 0 0.889825 9.200471 12.189929 30 6 0 1.226729 8.659755 10.958062 31 6 0 -0.083996 8.951126 14.430572 32 1 0 4.227252 5.638208 0.409533 33 1 0 6.007671 8.813770 2.438717 34 1 0 0.825930 6.470249 4.700474 35 1 0 -0.476952 10.446211 4.570757 36 1 0 3.689895 8.376044 6.689441 37 1 0 0.405078 4.750952 9.331388 38 1 0 0.122991 5.476725 11.442949 39 1 0 -0.486907 6.433370 13.626447 40 1 0 1.103559 10.240146 12.411184 41 1 0 1.707783 9.272689 10.205243 42 1 0 5.317401 8.152050 4.821949 43 1 0 5.576928 6.395740 4.960067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947545 5.276735 0.000000 4 O 2.827023 4.932165 4.195603 0.000000 5 H 3.701975 5.067637 4.278312 0.977929 0.000000 6 N 7.610772 7.028021 3.892603 4.851456 4.161994 7 N 5.593659 5.966522 3.876359 2.772019 1.974459 8 N 5.646376 6.180018 2.862175 2.969954 2.553736 9 N 2.567176 5.635042 5.382723 4.192951 5.145278 10 N 9.353313 11.743359 12.354634 11.737275 12.702318 11 C 6.847358 6.495150 4.322584 4.049419 3.206585 12 C 6.915336 6.811110 2.892429 4.277688 3.810860 13 C 4.690867 6.139952 2.742667 2.421593 2.516697 14 C 3.350316 4.911972 2.962606 1.379524 1.912003 15 C 3.672692 3.696247 2.422165 2.480043 2.915572 16 C 3.529952 2.338313 3.595451 2.806039 3.125337 17 C 4.630918 1.341323 3.983328 4.131402 4.341500 18 C 5.560862 2.407733 3.567462 5.047877 5.299870 19 C 5.762689 3.569358 2.346562 4.838797 5.070182 20 C 5.092034 4.064561 1.349585 3.786975 4.026213 21 C 2.868219 4.862828 3.273872 2.399983 3.205470 22 C 1.743888 5.000976 4.696144 2.898163 3.850840 23 C 1.714327 5.957958 7.077760 4.493875 5.399857 24 C 2.543477 6.139382 6.694452 4.927450 5.886297 25 C 3.989181 7.168968 7.759417 6.383219 7.345727 26 C 4.701611 8.070014 9.094861 7.342829 8.292065 27 C 6.077723 9.154851 10.147719 8.678304 9.634408 28 C 6.764313 9.433008 10.042287 9.152666 10.117318 29 C 6.301561 8.686896 8.859007 8.413579 9.368925 30 C 4.985117 7.535698 7.637070 7.028458 7.982468 31 C 8.197991 10.696676 11.308014 10.583758 11.548706 32 H 7.359630 6.751355 5.281369 4.629674 3.694527 33 H 7.416779 7.309871 2.677555 4.962937 4.651013 34 H 2.934860 2.588973 4.471174 2.437638 2.760689 35 H 6.167520 2.684425 4.499448 6.011998 6.316089 36 H 3.746197 5.607774 3.092450 3.329519 4.066190 37 H 2.445135 6.539970 8.106522 5.261953 6.109943 38 H 4.422996 8.097411 9.421692 7.191052 8.108068 39 H 6.776182 9.931145 11.161884 9.469955 10.413520 40 H 7.129297 9.154365 9.010588 9.037056 9.975311 41 H 4.921199 7.096406 6.714305 6.584947 7.511503 42 H 5.274708 6.512141 2.259935 3.356486 3.552076 43 H 4.719448 6.961878 3.799327 2.588712 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251164 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186099 6.617645 6.142440 0.000000 10 N 15.687064 14.232498 13.667401 7.617415 0.000000 11 C 1.355015 1.320945 2.088207 7.816846 15.420319 12 C 1.321707 2.198747 1.341367 7.191890 14.597579 13 C 3.609449 2.431811 1.454707 4.896494 12.341240 14 C 4.488265 2.868847 2.438500 3.775514 11.377232 15 C 4.922490 3.706734 3.268940 3.606741 10.989370 16 C 5.563667 4.201006 4.199689 4.019398 11.130761 17 C 6.142148 5.139965 5.125372 4.814817 11.369311 18 C 6.390276 5.798557 5.483512 5.080237 11.231904 19 C 5.600098 5.264678 4.682380 5.042015 11.461998 20 C 4.699391 4.181889 3.470496 4.539582 11.508169 21 C 5.779419 4.328916 3.756695 2.409663 9.955127 22 C 7.087368 5.392611 5.042706 1.300336 8.874979 23 C 9.194314 7.252226 7.177293 2.307997 7.766154 24 C 9.303938 7.563762 7.249457 1.377726 6.863545 25 C 10.631867 8.976220 8.576395 2.459624 5.388561 26 C 11.808848 10.034518 9.739250 3.741024 4.831526 27 C 13.044147 11.336975 10.975041 4.879652 3.508946 28 C 13.218386 11.684887 11.179535 5.072719 2.596034 29 C 12.188314 10.800521 10.192119 4.226257 3.509626 30 C 10.859854 9.426211 8.851266 2.840490 4.833157 31 C 14.580466 13.093817 12.552300 6.477351 1.157915 32 H 2.151290 2.100885 3.128821 8.572252 16.179647 33 H 2.152413 3.226342 2.129123 7.332496 14.510534 34 H 5.895714 4.210858 4.476900 4.112637 11.214908 35 H 7.432497 6.882866 6.562951 5.482169 10.940740 36 H 6.022576 4.875152 4.031629 2.566610 9.718067 37 H 10.053621 8.029468 8.069644 3.351219 7.730176 38 H 11.847427 9.944680 9.784483 4.095344 5.635199 39 H 13.955339 12.176150 11.878757 5.845177 3.487826 40 H 12.509921 11.279398 10.571376 4.860817 3.489040 41 H 10.082499 8.799926 8.125161 2.466820 5.651720 42 H 3.931611 3.305278 2.069690 4.942451 12.126526 43 H 4.146893 2.792825 2.085987 5.114027 12.434266 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481262 2.537700 0.000000 14 C 4.061076 3.621694 1.516433 0.000000 15 C 4.643439 4.124123 2.680860 1.558252 0.000000 16 C 5.044057 5.059090 3.892167 2.586816 1.482898 17 C 5.750014 5.746729 4.983456 3.820585 2.455484 18 C 6.301497 5.867017 5.296093 4.364250 2.818222 19 C 5.736746 4.917250 4.478465 3.862045 2.419304 20 C 4.803503 3.856182 3.151695 2.664488 1.473072 21 C 5.478311 4.791886 2.596579 1.470828 1.576189 22 C 6.614614 6.176445 3.879817 2.616658 2.672789 23 C 8.507765 8.405665 6.081309 4.784638 4.870087 24 C 8.801027 8.378535 6.032519 4.829443 4.728092 25 C 10.201196 9.648705 7.309951 6.184375 5.971441 26 C 11.284941 10.869550 8.486939 7.328453 7.192535 27 C 12.578085 12.062099 9.691680 8.580169 8.371515 28 C 12.888232 12.166332 9.869880 8.845985 8.515255 29 C 11.961657 11.098247 8.887022 7.934182 7.522585 30 C 10.595880 9.793591 7.559078 6.563264 6.187748 31 C 14.288074 13.505562 11.231965 10.244192 9.878084 32 H 1.080307 3.136551 4.463508 4.877405 5.409319 33 H 3.151943 1.080351 2.873387 4.068347 4.438818 34 H 5.145184 5.494999 4.171295 2.767292 2.225220 35 H 7.367409 6.915544 6.323491 5.352824 3.797246 36 H 5.947493 4.884287 2.758831 2.182962 2.210339 37 H 9.279941 9.328802 7.024320 5.724129 5.842191 38 H 11.210715 10.982363 8.583527 7.380069 7.363845 39 H 13.430752 13.001934 10.606423 9.474472 9.311948 40 H 12.393090 11.380256 9.274901 8.418461 7.924758 41 H 9.920196 8.982651 6.848683 5.939057 5.479246 42 H 4.144650 2.665353 1.087160 2.176873 2.906563 43 H 3.899540 3.168849 1.093434 2.117680 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443187 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731684 4.056138 3.629446 2.650218 22 C 3.091388 4.136472 4.653202 4.583662 3.877046 23 C 4.717561 5.571850 6.311947 6.615673 6.136524 24 C 4.830154 5.572445 6.004063 6.184123 5.776672 25 C 6.089689 6.658338 6.901729 7.105816 6.845847 26 C 7.166658 7.723661 8.081101 8.394384 8.152911 27 C 8.374626 8.828707 9.053318 9.367219 9.217057 28 C 8.649939 9.005345 9.004110 9.227876 9.162690 29 C 7.792732 8.121646 7.972548 8.082276 8.030864 30 C 6.478997 6.906717 6.853328 6.937708 6.789104 31 C 10.017006 10.301089 10.216748 10.444815 10.447346 32 H 5.567961 6.196267 6.874466 6.464301 5.641553 33 H 5.546654 6.151561 6.027474 4.908748 3.894651 34 H 1.082954 2.109838 3.401341 3.836614 3.432870 35 H 3.303006 2.192452 1.088432 2.161885 3.331237 36 H 3.478395 4.387177 4.373179 3.697771 2.727720 37 H 5.536927 6.333504 7.163374 7.574216 7.140093 38 H 7.219849 7.851266 8.392031 8.769060 8.464262 39 H 9.239617 9.695134 9.991962 10.363573 10.213782 40 H 8.287838 8.528635 8.198348 8.225710 8.250209 41 H 5.925308 6.327558 6.123073 6.071870 5.924642 42 H 4.312705 5.251542 5.268023 4.250259 2.950201 43 H 4.672539 5.867709 6.283112 5.519451 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477687 0.000000 23 C 3.889379 2.423971 0.000000 24 C 3.613420 2.216768 1.368108 0.000000 25 C 4.865234 3.587505 2.539641 1.475119 0.000000 26 C 6.098299 4.721916 3.022172 2.507096 1.401213 27 C 7.283510 5.974107 4.405435 3.778358 2.421993 28 C 7.450354 6.306108 5.207373 4.267531 2.792528 29 C 6.489230 5.518326 4.953744 3.764739 2.421975 30 C 5.127606 4.132159 3.772622 2.485600 1.400609 31 C 8.831387 7.726925 6.621285 5.705636 4.230646 32 H 6.305169 7.330617 9.053261 9.468550 10.898847 33 H 5.004005 6.455434 8.789830 8.599767 9.773844 34 H 2.962809 3.063376 4.266285 4.680921 6.028120 35 H 4.866809 5.269612 6.682049 6.286976 6.999461 36 H 1.085496 2.131481 4.486513 3.911610 4.944734 37 H 4.931650 3.482964 1.080108 2.212362 2.944655 38 H 6.293298 4.840421 2.722239 2.734416 2.162252 39 H 8.228307 6.868834 5.067708 4.654368 3.406351 40 H 6.951814 6.156563 5.896920 4.634909 3.406481 41 H 4.471520 3.734028 4.039316 2.676204 2.146872 42 H 2.751451 4.143648 6.478279 6.199556 7.344281 43 H 3.083855 4.111739 6.089248 6.130069 7.404823 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790085 2.427597 1.398946 0.000000 30 C 2.415769 2.790691 2.407988 1.386858 0.000000 31 C 3.721838 2.455633 1.438118 2.455805 3.723066 32 H 11.920904 13.241755 13.624797 12.751700 11.375603 33 H 11.052141 12.175056 12.160380 11.019439 9.770383 34 H 6.958809 8.237855 8.685545 7.971834 6.641686 35 H 8.127148 8.983235 8.853464 7.840391 6.847746 36 H 6.263510 7.328239 7.311900 6.226993 4.936477 37 H 2.911930 4.245801 5.282097 5.310787 4.312762 38 H 1.084577 2.133420 3.385940 3.874571 3.403679 39 H 2.149253 1.084077 2.156334 3.408198 3.874740 40 H 3.874293 3.408343 2.155151 1.084233 2.150435 41 H 3.394042 3.874063 3.394026 2.147848 1.083438 42 H 8.602990 9.718171 9.743298 8.659662 7.392107 43 H 8.494746 9.710396 9.963997 9.061256 7.747641 31 32 33 34 35 31 C 0.000000 32 H 15.038344 0.000000 33 H 13.451092 4.167933 0.000000 34 H 10.082536 5.538362 6.120301 0.000000 35 H 9.980263 7.909627 7.018603 4.186001 0.000000 36 H 8.631227 6.871807 4.861311 3.973706 5.112438 37 H 6.624374 9.746575 9.767520 4.957667 7.475129 38 H 4.586960 11.773160 11.262394 6.851436 8.501926 39 H 2.673583 14.054977 13.153370 9.022078 9.904974 40 H 2.673909 13.227808 11.204239 8.587448 8.000798 41 H 4.600791 10.747703 8.889240 6.239697 6.156107 42 H 11.051663 5.193961 2.567906 4.797554 6.237050 43 H 11.325481 4.806540 3.519889 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612465 2.250558 0.000000 39 H 8.327167 4.698266 2.460652 0.000000 40 H 6.549989 6.332794 4.958748 4.300929 0.000000 41 H 4.134442 4.786102 4.295675 4.958127 2.483392 42 H 2.487262 7.485548 8.830453 10.684710 8.928219 43 H 3.236237 6.968630 8.521606 10.577223 9.503138 41 42 43 41 H 0.000000 42 H 6.577616 0.000000 43 H 7.124535 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637334 0.0618228 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7324510788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.004862 -0.003557 0.002423 Rot= 1.000000 0.000072 -0.000027 -0.000190 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3176 1115. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 8 cycles NFock= 8 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 0.000000431 0.000000126 -0.000000658 2 9 -0.000000483 0.000001099 0.000000620 3 9 -0.000000615 0.000001671 0.000000716 4 8 -0.000000165 0.000001714 0.000000591 5 1 0.000000117 0.000001124 -0.000002716 6 7 -0.000000905 0.000001959 0.000000320 7 7 -0.000000154 0.000002879 -0.000000930 8 7 0.000000060 0.000001292 -0.000000155 9 7 0.000000087 -0.000001305 -0.000000025 10 7 0.000000688 -0.000004127 0.000000517 11 6 0.000000183 0.000002746 -0.000001589 12 6 -0.000000751 0.000002089 0.000000087 13 6 -0.000000409 0.000001303 -0.000000463 14 6 -0.000000277 0.000000274 -0.000000512 15 6 -0.000000451 0.000001042 0.000000061 16 6 -0.000000152 0.000000548 0.000000056 17 6 0.000000363 0.000001347 0.000000286 18 6 -0.000000407 0.000000386 0.000000555 19 6 -0.000000173 0.000001066 0.000001738 20 6 0.000000118 0.000001374 0.000000495 21 6 0.000000245 0.000000621 0.000000273 22 6 -0.000000439 -0.000000275 -0.000000530 23 6 0.000000098 -0.000000395 -0.000000640 24 6 0.000000169 -0.000001132 -0.000000136 25 6 0.000000285 -0.000001634 0.000000004 26 6 0.000000578 -0.000001522 -0.000000222 27 6 0.000000755 -0.000002453 -0.000000659 28 6 0.000000479 -0.000002878 0.000000598 29 6 0.000000094 -0.000003048 0.000000842 30 6 0.000000114 -0.000002138 0.000000435 31 6 0.000000099 -0.000002701 0.000001408 32 1 -0.000000314 0.000002894 -0.000001222 33 1 -0.000000366 0.000002264 0.000000035 34 1 -0.000000135 0.000000741 -0.000000343 35 1 -0.000000421 0.000001125 0.000001489 36 1 0.000000024 0.000000365 0.000000342 37 1 0.000000279 -0.000001309 -0.000001042 38 1 0.000000337 -0.000002323 -0.000000891 39 1 0.000000441 -0.000003013 -0.000000184 40 1 0.000000280 -0.000002284 0.000001315 41 1 0.000000257 -0.000001437 0.000000611 42 1 -0.000000135 0.000001140 0.000000072 43 1 0.000000172 0.000000786 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004127 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001703 RMS 0.000000250 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 24 25 26 27 28 29 51 53 65 119 121 122 DE= -1.19D-07 DEPred=-1.19D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.24D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00065 0.00216 0.00290 0.00579 0.00802 Eigenvalues --- 0.01117 0.01550 0.01617 0.01704 0.01799 Eigenvalues --- 0.01819 0.01907 0.01967 0.02010 0.02090 Eigenvalues --- 0.02109 0.02144 0.02154 0.02187 0.02199 Eigenvalues --- 0.02205 0.02207 0.02247 0.02268 0.02347 Eigenvalues --- 0.02495 0.02576 0.02583 0.02621 0.03003 Eigenvalues --- 0.03101 0.03566 0.04864 0.05305 0.05700 Eigenvalues --- 0.05970 0.06086 0.06799 0.07104 0.07479 Eigenvalues --- 0.07835 0.08109 0.09171 0.10640 0.12431 Eigenvalues --- 0.12943 0.14209 0.15464 0.15844 0.15895 Eigenvalues --- 0.15969 0.15997 0.16007 0.16017 0.16111 Eigenvalues --- 0.16488 0.17122 0.18382 0.19453 0.21199 Eigenvalues --- 0.21982 0.22214 0.22846 0.23000 0.23863 Eigenvalues --- 0.23993 0.24313 0.24386 0.24786 0.24991 Eigenvalues --- 0.25375 0.25642 0.26090 0.27729 0.28922 Eigenvalues --- 0.29534 0.30366 0.31401 0.32084 0.32433 Eigenvalues --- 0.32925 0.33339 0.34384 0.34693 0.34908 Eigenvalues --- 0.35104 0.35130 0.35313 0.35352 0.35418 Eigenvalues --- 0.35445 0.35464 0.35585 0.35794 0.35967 Eigenvalues --- 0.36122 0.36360 0.39319 0.40167 0.42184 Eigenvalues --- 0.42532 0.44137 0.45460 0.45817 0.46357 Eigenvalues --- 0.46564 0.47919 0.48251 0.49493 0.49950 Eigenvalues --- 0.50690 0.51637 0.52092 0.52193 0.53923 Eigenvalues --- 0.55441 0.55596 0.57002 0.59395 0.60387 Eigenvalues --- 0.64318 0.67331 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.63389185D-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=F Rises=F RFO-DIIS coefs: 1.03928 -0.03928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014462 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 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00001 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49767 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00001 -0.00001 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79242 0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 0.00000 2.04955 R41 2.64576 -0.00000 -0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79464 0.00000 0.00000 -0.00000 0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 0.00000 1.94961 A9 1.99910 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 -0.00000 2.15919 A11 2.12490 0.00000 0.00000 -0.00000 0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14191 0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00128 0.00000 0.00000 -0.00000 0.00000 2.00129 A24 2.11809 0.00000 -0.00000 0.00000 -0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 -0.00000 -0.00000 0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00001 -0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 0.00000 1.94581 A29 2.07687 -0.00000 -0.00000 0.00000 -0.00000 2.07687 A30 2.10625 -0.00000 -0.00000 0.00000 0.00000 2.10625 A31 2.10053 -0.00000 -0.00000 0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 -0.00000 0.00000 2.08504 A33 2.09751 0.00000 0.00000 -0.00000 0.00000 2.09751 A34 2.11044 -0.00000 -0.00000 0.00000 -0.00000 2.11044 A35 2.07445 -0.00000 -0.00000 0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 -0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 -0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 -0.00000 0.00000 -0.00000 2.18267 A40 2.16056 0.00000 -0.00000 0.00001 0.00000 2.16056 A41 2.06203 0.00000 0.00000 -0.00000 0.00000 2.06203 A42 2.13203 -0.00000 -0.00000 0.00000 -0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 0.00000 0.00000 -0.00000 0.00000 2.18356 A45 2.03293 0.00000 0.00000 -0.00000 0.00000 2.03293 A46 2.13117 -0.00000 -0.00001 0.00000 -0.00000 2.13117 A47 1.93626 0.00000 -0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 -0.00000 0.00000 -0.00000 1.99299 A50 2.19257 0.00000 0.00000 -0.00000 0.00000 2.19257 A51 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 0.00000 1.93221 A53 2.10110 0.00000 -0.00001 0.00000 -0.00000 2.10110 A54 2.24986 0.00000 0.00000 -0.00000 0.00000 2.24987 A55 1.99657 -0.00000 -0.00000 0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 -0.00000 0.00000 -0.00000 2.07837 A57 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A58 2.11666 0.00000 0.00000 -0.00000 0.00000 2.11667 A59 2.08727 -0.00000 -0.00000 0.00000 -0.00000 2.08727 A60 2.07925 -0.00000 -0.00000 0.00000 -0.00000 2.07925 A61 2.10659 0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 -0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 -0.00000 0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 -0.00000 0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A69 2.09264 0.00000 0.00000 -0.00000 0.00000 2.09265 A70 2.08781 0.00000 0.00000 -0.00000 0.00000 2.08782 A71 2.09260 -0.00000 -0.00000 0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 -0.00000 0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00001 0.00927 D2 3.13852 0.00000 0.00000 0.00000 0.00001 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12685 -0.00000 0.00002 -0.00000 0.00002 3.12687 D5 -0.89313 -0.00000 -0.00000 0.00001 0.00001 -0.89313 D6 1.65300 -0.00000 -0.00001 0.00001 0.00000 1.65300 D7 2.87283 -0.00000 -0.00001 0.00001 0.00000 2.87283 D8 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D9 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D10 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D11 -3.12955 -0.00000 0.00000 -0.00000 0.00000 -3.12955 D12 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D13 3.13399 0.00000 -0.00000 0.00000 -0.00000 3.13399 D14 0.00511 -0.00000 -0.00000 0.00000 -0.00000 0.00511 D15 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13625 D16 -0.00326 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D17 3.13253 -0.00000 -0.00001 0.00000 -0.00000 3.13253 D18 -3.13745 -0.00000 0.00001 -0.00000 0.00000 -3.13745 D19 -0.00166 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D20 -0.83581 -0.00000 -0.00002 -0.00000 -0.00002 -0.83583 D21 -2.98795 -0.00000 -0.00001 -0.00000 -0.00002 -2.98797 D22 1.21803 0.00000 -0.00001 -0.00000 -0.00002 1.21801 D23 2.29771 -0.00000 -0.00002 0.00000 -0.00002 2.29769 D24 0.14557 -0.00000 -0.00002 -0.00000 -0.00002 0.14555 D25 -1.93164 -0.00000 -0.00002 -0.00000 -0.00002 -1.93166 D26 -0.00528 -0.00000 -0.00001 -0.00000 -0.00001 -0.00529 D27 -3.13527 -0.00000 -0.00001 -0.00000 -0.00001 -3.13528 D28 -0.00315 0.00000 0.00001 -0.00000 0.00001 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20272 -0.00000 -0.00001 0.00000 -0.00001 1.20271 D31 -1.30146 0.00000 -0.00000 -0.00001 -0.00001 -1.30146 D32 -2.60509 -0.00000 -0.00000 -0.00000 -0.00001 -2.60509 D33 -2.97224 -0.00000 -0.00001 0.00000 -0.00001 -2.97225 D34 0.80677 0.00000 -0.00000 -0.00000 -0.00001 0.80676 D35 -0.49686 0.00000 -0.00000 -0.00000 -0.00001 -0.49687 D36 -0.86948 -0.00000 -0.00001 0.00000 -0.00001 -0.86949 D37 2.90952 -0.00000 -0.00000 -0.00000 -0.00001 2.90951 D38 1.60589 -0.00000 -0.00000 -0.00000 -0.00001 1.60589 D39 -0.04160 0.00000 0.00001 -0.00000 0.00000 -0.04160 D40 -2.56116 0.00000 -0.00000 0.00000 0.00000 -2.56116 D41 2.45296 0.00000 -0.00000 0.00000 0.00000 2.45296 D42 -0.06660 -0.00000 -0.00001 0.00001 -0.00000 -0.06660 D43 0.07398 -0.00000 -0.00001 0.00000 -0.00001 0.07398 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66664 D45 -2.39357 -0.00000 -0.00001 0.00001 -0.00001 -2.39358 D46 0.19909 0.00000 -0.00000 -0.00000 -0.00000 0.19908 D47 -2.87810 -0.00000 -0.00001 0.00000 -0.00000 -2.87810 D48 0.27821 0.00000 -0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 0.00000 0.00001 -0.00001 -0.00000 2.86698 D51 2.28819 -0.00000 -0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 -0.00000 0.00001 0.00000 0.00001 0.07752 D54 3.07447 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0.00002 -0.00001 0.00000 2.64563 D73 2.73691 -0.00000 -0.00001 0.00000 -0.00001 2.73690 D74 -0.25399 -0.00000 -0.00002 0.00001 -0.00001 -0.25400 D75 -0.12656 0.00000 0.00002 -0.00001 0.00000 -0.12656 D76 3.00201 0.00000 0.00002 -0.00001 0.00001 3.00201 D77 1.19188 -0.00000 0.00001 -0.00001 0.00000 1.19188 D78 -1.96274 -0.00000 0.00002 -0.00001 0.00000 -1.96273 D79 -2.74185 -0.00000 0.00001 -0.00001 0.00000 -2.74185 D80 0.38672 -0.00000 0.00001 -0.00000 0.00000 0.38673 D81 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12679 -0.00000 -0.00003 0.00000 -0.00003 -3.12682 D84 0.00701 -0.00000 -0.00002 0.00000 -0.00002 0.00699 D85 -3.01747 -0.00000 -0.00023 -0.00000 -0.00024 -3.01771 D86 0.12502 -0.00000 -0.00023 -0.00000 -0.00024 0.12479 D87 0.13224 -0.00000 -0.00024 -0.00000 -0.00025 0.13200 D88 -3.00845 -0.00000 -0.00024 -0.00000 -0.00024 -3.00870 D89 -3.13356 0.00000 -0.00001 0.00000 -0.00001 -3.13357 D90 0.01698 -0.00000 -0.00003 0.00000 -0.00003 0.01695 D91 0.00714 0.00000 -0.00001 0.00000 -0.00001 0.00713 D92 -3.12550 -0.00000 -0.00003 0.00000 -0.00003 -3.12553 D93 3.13507 0.00000 0.00001 -0.00000 0.00001 3.13508 D94 -0.00513 -0.00000 0.00000 -0.00000 0.00000 -0.00513 D95 -0.00565 0.00000 0.00001 -0.00000 0.00001 -0.00564 D96 3.13734 -0.00000 0.00001 0.00000 0.00001 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00001 -0.00000 -0.00001 -3.14092 D99 3.12909 0.00000 0.00002 0.00000 0.00002 3.12911 D100 -0.00814 0.00000 0.00001 -0.00000 0.00001 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14048 -0.00000 -0.00001 0.00000 -0.00001 -3.14049 D103 3.13591 0.00000 0.00001 -0.00000 0.00001 3.13592 D104 -0.00323 -0.00000 0.00000 0.00000 0.00001 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14124 0.00000 0.00001 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00001 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000838 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-1.214396D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612473 5.315370 7.281420 2 9 0 -1.115671 7.945794 3.831357 3 9 0 3.888853 9.618386 3.864475 4 8 0 3.105092 5.629127 4.901136 5 1 0 3.257145 5.388174 3.965631 6 7 0 5.277075 7.434513 0.956569 7 7 0 4.369509 6.034442 2.467813 8 7 0 4.958081 7.079227 3.088888 9 7 0 2.047208 7.544766 8.477738 10 7 0 -0.367737 9.397634 15.460568 11 6 0 4.583852 6.293990 1.190476 12 6 0 5.490538 7.902969 2.173899 13 6 0 4.934245 7.174472 4.540278 14 6 0 3.530658 6.931664 5.060429 15 6 0 2.415899 8.011406 4.920371 16 6 0 1.057798 7.521384 4.582098 17 6 0 0.114235 8.377777 4.147377 18 6 0 0.348400 9.808778 4.259094 19 6 0 1.637495 10.186836 4.203003 20 6 0 2.661772 9.350704 4.358436 21 6 0 3.062548 7.583975 6.292785 22 6 0 2.279393 6.924847 7.358514 23 6 0 0.980497 5.534070 8.859929 24 6 0 1.311175 6.769200 9.346577 25 6 0 0.950138 7.317847 10.667416 26 6 0 0.332456 6.522211 11.641495 27 6 0 -0.010132 7.052477 12.875019 28 6 0 0.268349 8.396465 13.151359 29 6 0 0.890068 9.200411 12.190015 30 6 0 1.226973 8.659689 10.958151 31 6 0 -0.083998 8.951153 14.430561 32 1 0 4.227308 5.638185 0.409541 33 1 0 6.007574 8.813862 2.438676 34 1 0 0.825964 6.470182 4.700496 35 1 0 -0.477044 10.446103 4.570773 36 1 0 3.689884 8.376075 6.689435 37 1 0 0.405172 4.750912 9.331416 38 1 0 0.122548 5.476859 11.442784 39 1 0 -0.487336 6.433516 13.626277 40 1 0 1.103987 10.240035 12.411338 41 1 0 1.708210 9.272566 10.205402 42 1 0 5.317378 8.152124 4.821924 43 1 0 5.576966 6.395823 4.960060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124923 0.000000 3 F 5.947551 5.276734 0.000000 4 O 2.827031 4.932161 4.195608 0.000000 5 H 3.701986 5.067639 4.278315 0.977931 0.000000 6 N 7.610769 7.028017 3.892606 4.851447 4.161979 7 N 5.593668 5.966551 3.876384 2.772020 1.974456 8 N 5.646380 6.180021 2.862186 2.969950 2.553727 9 N 2.567174 5.635023 5.382727 4.192955 5.145284 10 N 9.353319 11.743330 12.354621 11.737282 12.702327 11 C 6.847363 6.495173 4.322604 4.049417 3.206578 12 C 6.915333 6.811095 2.892421 4.277678 3.810845 13 C 4.690873 6.139951 2.742675 2.421593 2.516694 14 C 3.350320 4.911971 2.962614 1.379523 1.912003 15 C 3.672691 3.696247 2.422167 2.480042 2.915574 16 C 3.529943 2.338313 3.595451 2.806035 3.125338 17 C 4.630905 1.341323 3.983325 4.131399 4.341502 18 C 5.560849 2.407732 3.567461 5.047875 5.299872 19 C 5.762678 3.569358 2.346562 4.838795 5.070184 20 C 5.092032 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862824 3.273880 2.399984 3.205473 22 C 1.743887 5.000963 4.696150 2.898167 3.850846 23 C 1.714327 5.957925 7.077763 4.493883 5.399867 24 C 2.543478 6.139349 6.694455 4.927458 5.886307 25 C 3.989182 7.168931 7.759415 6.383227 7.345736 26 C 4.701613 8.069815 9.094850 7.342856 8.292088 27 C 6.077725 9.154674 10.147703 8.678326 9.634428 28 C 6.764319 9.432977 10.042278 9.152674 10.117327 29 C 6.301565 8.687014 8.859008 8.413569 9.368922 30 C 4.985121 7.535836 7.637077 7.028446 7.982465 31 C 8.197997 10.696645 11.308002 10.583765 11.548715 32 H 7.359639 6.751394 5.281394 4.629674 3.694523 33 H 7.416773 7.309838 2.677525 4.962927 4.650999 34 H 2.934852 2.588973 4.471175 2.437633 2.760689 35 H 6.167505 2.684423 4.499447 6.011996 6.316091 36 H 3.746198 5.607773 3.092462 3.329521 4.066192 37 H 2.445132 6.539945 8.106526 5.261958 6.109951 38 H 4.422997 8.097076 9.421680 7.191099 8.108106 39 H 6.776183 9.930873 11.161864 9.469987 10.413547 40 H 7.129302 9.154588 9.010593 9.037036 9.975300 41 H 4.921203 7.096695 6.714324 6.584919 7.511487 42 H 5.274715 6.512137 2.259937 3.356486 3.552072 43 H 4.719459 6.961880 3.799334 2.588716 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186097 6.617655 6.142444 0.000000 10 N 15.687056 14.232507 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198746 1.341367 7.191886 14.597568 13 C 3.609449 2.431812 1.454708 4.896498 12.341240 14 C 4.488262 2.868857 2.438501 3.775515 11.377231 15 C 4.922485 3.706754 3.268941 3.606736 10.989359 16 C 5.563659 4.201027 4.199688 4.019389 11.130749 17 C 6.142142 5.139991 5.125375 4.814802 11.369288 18 C 6.390277 5.798587 5.483519 5.080222 11.231870 19 C 5.600104 5.264710 4.682390 5.041999 11.461961 20 C 4.699393 4.181915 3.470503 4.539576 11.508148 21 C 5.779418 4.328927 3.756697 2.409663 9.955123 22 C 7.087366 5.392621 5.042709 1.300335 8.874979 23 C 9.194312 7.252236 7.177298 2.307995 7.766163 24 C 9.303937 7.563774 7.249463 1.377726 6.863549 25 C 10.631864 8.976231 8.576400 2.459623 5.388563 26 C 11.808861 10.034548 9.739289 3.741036 4.831527 27 C 13.044154 11.337001 10.975073 4.879660 3.508947 28 C 13.218381 11.684898 11.179536 5.072718 2.596034 29 C 12.188295 10.800513 10.192089 4.226244 3.509628 30 C 10.859835 9.426203 8.851233 2.840473 4.833159 31 C 14.580458 13.093826 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179658 33 H 2.152411 3.226342 2.129124 7.332488 14.510515 34 H 5.895702 4.210873 4.476896 4.112630 11.214903 35 H 7.432498 6.882897 6.562958 5.482151 10.940698 36 H 6.022580 4.875165 4.031634 2.566610 9.718058 37 H 10.053617 8.029474 8.069646 3.351218 7.730195 38 H 11.847458 9.944731 9.784556 4.095369 5.635197 39 H 13.955355 12.176187 11.878808 5.845190 3.487826 40 H 12.509890 11.279377 10.571321 4.860797 3.489042 41 H 10.082468 8.799901 8.125095 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126524 43 H 4.146896 2.792820 2.085987 5.114032 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621688 1.516433 0.000000 15 C 4.643453 4.124109 2.680858 1.558252 0.000000 16 C 5.044071 5.059072 3.892164 2.586814 1.482898 17 C 5.750035 5.746711 4.983454 3.820583 2.455484 18 C 6.301524 5.867003 5.296093 4.364251 2.818223 19 C 5.736775 4.917241 4.478466 3.862045 2.419302 20 C 4.803526 3.856171 3.151696 2.664491 1.473073 21 C 5.478319 4.791880 2.596579 1.470828 1.576189 22 C 6.614621 6.176440 3.879821 2.616659 2.672787 23 C 8.507771 8.405662 6.081318 4.784641 4.870081 24 C 8.801036 8.378533 6.032528 4.829447 4.728086 25 C 10.201204 9.648701 7.309958 6.184377 5.971432 26 C 11.284957 10.869576 8.487001 7.328477 7.192492 27 C 12.578098 12.062118 9.691732 8.580187 8.371475 28 C 12.888239 12.166324 9.869882 8.845985 8.515246 29 C 11.961655 11.098210 8.886972 7.934162 7.522607 30 C 10.595879 9.793554 7.559023 6.563243 6.187778 31 C 14.288079 13.505551 11.231966 10.244191 9.878073 32 H 1.080307 3.136552 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873389 4.068338 4.438792 34 H 5.145192 5.494981 4.171291 2.767289 2.225221 35 H 7.367436 6.915531 6.323492 5.352824 3.797247 36 H 5.947504 4.884286 2.758833 2.182964 2.210341 37 H 9.279944 9.328797 7.024325 5.724130 5.842188 38 H 11.210743 10.982420 8.583642 7.380117 7.363780 39 H 13.430769 13.001970 10.606504 9.474501 9.311891 40 H 12.393082 11.380196 9.274812 8.418427 7.924802 41 H 9.920188 8.982586 6.848572 5.939014 5.479316 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899539 3.168856 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735156 2.360379 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629442 2.650219 22 C 3.091381 4.136462 4.653192 4.583651 3.877044 23 C 4.717545 5.571825 6.311921 6.615651 6.136516 24 C 4.830139 5.572421 6.004036 6.184099 5.776663 25 C 6.089672 6.658310 6.901696 7.105785 6.845833 26 C 7.166558 7.723507 8.080941 8.394269 8.152855 27 C 8.374538 8.828569 9.053171 9.367110 9.217002 28 C 8.649927 9.005321 9.004078 9.227842 9.162672 29 C 7.792796 8.121741 7.972642 8.082329 8.030888 30 C 6.479075 6.906831 6.853441 6.937775 6.789138 31 C 10.016994 10.301065 10.216713 10.444778 10.447326 32 H 5.567986 6.196301 6.874506 6.464342 5.641584 33 H 5.546624 6.151526 6.027439 4.908717 3.894620 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478397 4.387178 4.373181 3.697770 2.727724 37 H 5.536917 6.333487 7.163356 7.574200 7.140088 38 H 7.219680 7.851010 8.391777 8.768886 8.464179 39 H 9.239484 9.694926 9.991745 10.363417 10.213704 40 H 8.287955 8.528814 8.198535 8.225826 8.250263 41 H 5.925472 6.327802 6.123331 6.072041 5.924728 42 H 4.312699 5.251536 5.268019 4.250254 2.950197 43 H 4.672538 5.867710 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305182 7.330628 9.053269 9.468561 10.898858 33 H 5.003994 6.455426 8.789826 8.599762 9.773837 34 H 2.962807 3.063370 4.266272 4.680910 6.028108 35 H 4.866808 5.269601 6.682017 6.286943 6.999420 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471481 3.734007 4.039333 2.676202 2.146871 42 H 2.751451 4.143652 6.478290 6.199567 7.344289 43 H 3.083854 4.111744 6.089263 6.130083 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624808 12.751714 11.375617 33 H 11.052172 12.175078 12.160366 11.019388 9.770331 34 H 6.958716 8.237776 8.685539 7.971898 6.641762 35 H 8.126951 8.983051 8.853423 7.840510 6.847887 36 H 6.263548 7.328266 7.311893 6.226948 4.936426 37 H 2.911915 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603059 9.718227 9.743300 8.659605 7.392044 43 H 8.494847 9.710481 9.964003 9.061180 7.747556 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082531 5.538380 6.120273 0.000000 35 H 9.980220 7.909669 7.018569 4.186002 0.000000 36 H 8.631219 6.871822 4.861306 3.973707 5.112440 37 H 6.624394 9.746580 9.767514 4.957658 7.475107 38 H 4.586959 11.773170 11.262463 6.851272 8.501614 39 H 2.673584 14.054982 13.153415 9.021955 9.904702 40 H 2.673909 13.227823 11.204157 8.587559 8.001036 41 H 4.600792 10.747720 8.889150 6.239848 6.156425 42 H 11.051662 5.193964 2.567905 4.797549 6.237046 43 H 11.325485 4.806538 3.519902 4.758667 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612538 2.250500 0.000000 39 H 8.327213 4.698250 2.460649 0.000000 40 H 6.549915 6.332829 4.958746 4.300927 0.000000 41 H 4.134339 4.786137 4.295675 4.958126 2.483392 42 H 2.487265 7.485555 8.830577 10.684800 8.928116 43 H 3.236234 6.968639 8.521788 10.577358 9.503002 41 42 43 41 H 0.000000 42 H 6.577487 0.000000 43 H 7.124362 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325633725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000183 -0.000137 0.000092 Rot= 1.000000 0.000003 -0.000001 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2362 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000154 -0.000000945 2 9 -0.000000313 0.000001074 0.000000356 3 9 -0.000000298 0.000001401 0.000000777 4 8 -0.000000091 0.000000835 -0.000000936 5 1 -0.000000070 0.000001294 -0.000001018 6 7 -0.000000495 0.000002653 -0.000000311 7 7 -0.000000160 0.000001950 -0.000000751 8 7 -0.000000306 0.000001823 -0.000000426 9 7 0.000000073 -0.000000632 0.000000034 10 7 0.000000495 -0.000003797 0.000000930 11 6 -0.000000301 0.000002707 -0.000000797 12 6 -0.000000264 0.000002185 -0.000000037 13 6 -0.000000214 0.000001135 -0.000000334 14 6 0.000000088 0.000001167 -0.000000396 15 6 -0.000000373 0.000000753 -0.000000053 16 6 -0.000000092 0.000000878 0.000000093 17 6 -0.000000165 0.000001315 0.000000507 18 6 -0.000000325 0.000000811 0.000001128 19 6 -0.000000299 0.000001292 0.000001119 20 6 -0.000000301 0.000001049 0.000000720 21 6 -0.000000019 0.000000209 0.000000182 22 6 0.000000126 -0.000000266 -0.000000353 23 6 0.000000288 -0.000000928 -0.000000715 24 6 0.000000210 -0.000001049 -0.000000353 25 6 0.000000292 -0.000001647 -0.000000032 26 6 0.000000355 -0.000002143 -0.000000347 27 6 0.000000444 -0.000002652 -0.000000076 28 6 0.000000380 -0.000002714 0.000000507 29 6 0.000000244 -0.000002344 0.000000878 30 6 0.000000253 -0.000001840 0.000000467 31 6 0.000000472 -0.000003383 0.000000720 32 1 -0.000000341 0.000002916 -0.000000962 33 1 -0.000000389 0.000002148 0.000000243 34 1 -0.000000101 0.000000871 -0.000000382 35 1 -0.000000309 0.000000881 0.000001385 36 1 -0.000000086 0.000000230 0.000000167 37 1 0.000000342 -0.000001158 -0.000001109 38 1 0.000000435 -0.000002058 -0.000000769 39 1 0.000000545 -0.000003042 -0.000000301 40 1 0.000000225 -0.000002418 0.000001194 41 1 0.000000118 -0.000001427 0.000000743 42 1 -0.000000173 0.000001071 0.000000003 43 1 -0.000000052 0.000001006 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 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 0.000000120 RMS 0.000000032 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 26 27 28 51 53 119 121 123 DE= -1.30D-10 DEPred=-1.21D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00060 0.00217 0.00286 0.00597 0.00827 Eigenvalues --- 0.01125 0.01547 0.01620 0.01704 0.01788 Eigenvalues --- 0.01821 0.01907 0.01967 0.02031 0.02089 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02198 Eigenvalues --- 0.02205 0.02207 0.02246 0.02267 0.02344 Eigenvalues --- 0.02498 0.02572 0.02576 0.02620 0.03008 Eigenvalues --- 0.03059 0.03577 0.04858 0.05307 0.05682 Eigenvalues --- 0.05974 0.06089 0.06800 0.07076 0.07489 Eigenvalues --- 0.07836 0.08096 0.09160 0.10705 0.12339 Eigenvalues --- 0.12976 0.14201 0.15464 0.15820 0.15891 Eigenvalues --- 0.15968 0.15997 0.16007 0.16018 0.16104 Eigenvalues --- 0.16503 0.17080 0.18387 0.19370 0.21189 Eigenvalues --- 0.21981 0.22232 0.22850 0.23018 0.23853 Eigenvalues --- 0.23998 0.24319 0.24373 0.24789 0.24989 Eigenvalues --- 0.25374 0.25612 0.26059 0.27696 0.28822 Eigenvalues --- 0.29558 0.30357 0.31304 0.32030 0.32495 Eigenvalues --- 0.32901 0.33313 0.34362 0.34702 0.34884 Eigenvalues --- 0.35113 0.35123 0.35312 0.35353 0.35415 Eigenvalues --- 0.35445 0.35464 0.35575 0.35798 0.35968 Eigenvalues --- 0.36125 0.36457 0.38888 0.40157 0.42200 Eigenvalues --- 0.42531 0.44096 0.45414 0.45814 0.46360 Eigenvalues --- 0.46536 0.47803 0.48308 0.49276 0.49876 Eigenvalues --- 0.50546 0.51487 0.52061 0.52115 0.53707 Eigenvalues --- 0.55164 0.55459 0.56888 0.59126 0.60398 Eigenvalues --- 0.64307 0.67308 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.43422394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.95107262D-04 Quartic linear search produced a step of -0.00188. Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 -0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 -0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 -0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 -0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 -0.00000 0.00000 0.00000 2.08504 A33 2.09751 0.00000 -0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 -0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 0.00000 -0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 -0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 -0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 -0.00000 0.00000 0.00000 2.18356 A45 2.03293 -0.00000 -0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 -0.00000 -0.00000 2.13117 A47 1.93626 -0.00000 -0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 -0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 -0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 -0.00000 0.00000 0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 -0.00000 -0.00000 0.00000 0.00000 2.20822 A58 2.11667 -0.00000 -0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 -0.00000 0.00000 0.00000 2.10659 A62 2.10045 -0.00000 -0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 -0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 -0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 -0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 -0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 -0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12687 0.00000 -0.00000 0.00000 0.00000 3.12688 D5 -0.89313 0.00000 -0.00000 0.00000 0.00000 -0.89313 D6 1.65300 -0.00000 -0.00000 0.00000 0.00000 1.65300 D7 2.87283 0.00000 -0.00000 0.00000 0.00000 2.87283 D8 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D9 3.13433 0.00000 0.00000 -0.00000 -0.00000 3.13433 D10 0.00593 -0.00000 -0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 0.00000 -0.00000 0.00000 0.00000 -3.12955 D12 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D13 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D14 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D15 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D16 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D17 3.13253 0.00000 0.00000 0.00000 0.00000 3.13253 D18 -3.13745 0.00000 -0.00000 0.00000 0.00000 -3.13745 D19 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 D20 -0.83583 -0.00000 0.00000 -0.00000 -0.00000 -0.83583 D21 -2.98797 -0.00000 0.00000 -0.00000 -0.00000 -2.98797 D22 1.21801 -0.00000 0.00000 -0.00000 -0.00000 1.21801 D23 2.29769 -0.00000 0.00000 -0.00000 -0.00000 2.29768 D24 0.14555 -0.00000 0.00000 -0.00000 -0.00000 0.14554 D25 -1.93166 -0.00000 0.00000 -0.00000 -0.00000 -1.93167 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 -0.00000 -0.00000 -0.00000 -0.00000 -3.13758 D30 1.20271 0.00000 0.00000 0.00000 0.00000 1.20271 D31 -1.30146 0.00000 0.00000 0.00000 0.00000 -1.30146 D32 -2.60509 -0.00000 0.00000 0.00000 0.00000 -2.60509 D33 -2.97225 -0.00000 0.00000 0.00000 0.00000 -2.97224 D34 0.80676 0.00000 0.00000 0.00000 0.00000 0.80677 D35 -0.49687 -0.00000 0.00000 0.00000 0.00000 -0.49686 D36 -0.86949 0.00000 0.00000 0.00000 0.00000 -0.86949 D37 2.90951 0.00000 0.00000 0.00000 0.00000 2.90952 D38 1.60589 -0.00000 0.00000 0.00000 0.00000 1.60589 D39 -0.04160 0.00000 -0.00000 0.00000 0.00000 -0.04160 D40 -2.56116 -0.00000 -0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 -0.00000 -0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66664 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19908 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27820 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 -0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07752 0.00000 -0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 0.00000 -0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 -0.00000 -0.00000 -0.00001 -0.00001 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 -0.00001 -0.00001 1.24707 D58 -2.03916 -0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73690 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 -0.00000 0.00001 0.00001 -0.12655 D76 3.00201 0.00000 -0.00000 0.00001 0.00001 3.00202 D77 1.19188 0.00000 -0.00000 0.00001 0.00001 1.19189 D78 -1.96273 0.00000 -0.00000 0.00001 0.00001 -1.96273 D79 -2.74185 0.00000 -0.00000 0.00001 0.00001 -2.74184 D80 0.38673 0.00000 -0.00000 0.00001 0.00001 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01771 0.00000 0.00000 -0.00001 -0.00001 -3.01772 D86 0.12479 0.00000 0.00000 -0.00001 -0.00001 0.12477 D87 0.13200 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D88 -3.00870 -0.00000 0.00000 -0.00001 -0.00001 -3.00871 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 0.00000 -0.00368 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.700577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612490 5.315362 7.281426 2 9 0 -1.115670 7.945794 3.831366 3 9 0 3.888857 9.618386 3.864484 4 8 0 3.105095 5.629126 4.901137 5 1 0 3.257146 5.388173 3.965631 6 7 0 5.277062 7.434519 0.956565 7 7 0 4.369506 6.034443 2.467810 8 7 0 4.958078 7.079228 3.088884 9 7 0 2.047209 7.544765 8.477738 10 7 0 -0.367747 9.397640 15.460562 11 6 0 4.583842 6.293995 1.190472 12 6 0 5.490531 7.902972 2.173895 13 6 0 4.934248 7.174470 4.540275 14 6 0 3.530662 6.931663 5.060430 15 6 0 2.415901 8.011405 4.920373 16 6 0 1.057800 7.521383 4.582103 17 6 0 0.114237 8.377777 4.147382 18 6 0 0.348404 9.808777 4.259099 19 6 0 1.637498 10.186837 4.203007 20 6 0 2.661774 9.350703 4.358440 21 6 0 3.062554 7.583973 6.292786 22 6 0 2.279400 6.924843 7.358516 23 6 0 0.980511 5.534064 8.859935 24 6 0 1.311180 6.769197 9.346578 25 6 0 0.950137 7.317847 10.667415 26 6 0 0.332447 6.522214 11.641491 27 6 0 -0.010144 7.052481 12.875013 28 6 0 0.268343 8.396468 13.151355 29 6 0 0.890070 9.200411 12.190014 30 6 0 1.226978 8.659687 10.958151 31 6 0 -0.084006 8.951157 14.430556 32 1 0 4.227295 5.638191 0.409538 33 1 0 6.007566 8.813866 2.438672 34 1 0 0.825965 6.470181 4.700503 35 1 0 -0.477041 10.446103 4.570776 36 1 0 3.689889 8.376073 6.689435 37 1 0 0.405192 4.750903 9.331423 38 1 0 0.122534 5.476863 11.442778 39 1 0 -0.487354 6.433522 13.626269 40 1 0 1.103992 10.240034 12.411337 41 1 0 1.708220 9.272562 10.205405 42 1 0 5.317383 8.152120 4.821921 43 1 0 5.576967 6.395819 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827029 4.932162 4.195607 0.000000 5 H 3.701985 5.067640 4.278316 0.977931 0.000000 6 N 7.610768 7.028009 3.892605 4.851446 4.161979 7 N 5.593667 5.966549 3.876386 2.772020 1.974456 8 N 5.646378 6.180019 2.862187 2.969950 2.553727 9 N 2.567174 5.635016 5.382720 4.192955 5.145284 10 N 9.353320 11.743315 12.354612 11.737282 12.702327 11 C 6.847362 6.495167 4.322605 4.049416 3.206578 12 C 6.915331 6.811089 2.892420 4.277678 3.810845 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696246 2.422166 2.480042 2.915574 16 C 3.529951 2.338313 3.595452 2.806035 3.125339 17 C 4.630915 1.341323 3.983327 4.131399 4.341502 18 C 5.560859 2.407732 3.567461 5.047875 5.299872 19 C 5.762686 3.569359 2.346562 4.838796 5.070185 20 C 5.092035 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000963 4.696146 2.898166 3.850846 23 C 1.714327 5.957929 7.077760 4.493882 5.399867 24 C 2.543478 6.139345 6.694449 4.927458 5.886307 25 C 3.989182 7.168922 7.759408 6.383227 7.345736 26 C 4.701613 8.069800 9.094843 7.342857 8.292089 27 C 6.077725 9.154658 10.147695 8.678327 9.634428 28 C 6.764319 9.432964 10.042270 9.152674 10.117327 29 C 6.301566 8.687005 8.859000 8.413569 9.368921 30 C 4.985122 7.535829 7.637069 7.028446 7.982464 31 C 8.197997 10.696631 11.307994 10.583765 11.548715 32 H 7.359638 6.751387 5.281396 4.629674 3.694523 33 H 7.416771 7.309832 2.677521 4.962926 4.650998 34 H 2.934858 2.588973 4.471177 2.437634 2.760692 35 H 6.167517 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607771 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261957 6.109949 38 H 4.422997 8.097059 9.421674 7.191101 8.108107 39 H 6.776183 9.930855 11.161856 9.469988 10.413547 40 H 7.129302 9.154581 9.010584 9.037035 9.975299 41 H 4.921204 7.096692 6.714317 6.584918 7.511486 42 H 5.274713 6.512139 2.259936 3.356486 3.552072 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142444 0.000000 10 N 15.687053 14.232507 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454707 4.896501 12.341244 14 C 4.488261 2.868857 2.438500 3.775516 11.377231 15 C 4.922480 3.706753 3.268940 3.606734 10.989355 16 C 5.563653 4.201026 4.199687 4.019384 11.130741 17 C 6.142134 5.139989 5.125373 4.814796 11.369277 18 C 6.390266 5.798584 5.483515 5.080217 11.231860 19 C 5.600095 5.264708 4.682388 5.041996 11.461953 20 C 4.699387 4.181915 3.470502 4.539572 11.508141 21 C 5.779415 4.328927 3.756696 2.409663 9.955122 22 C 7.087364 5.392621 5.042708 1.300335 8.874979 23 C 9.194310 7.252236 7.177297 2.307995 7.766164 24 C 9.303934 7.563774 7.249463 1.377726 6.863549 25 C 10.631862 8.976231 8.576401 2.459623 5.388564 26 C 11.808859 10.034550 9.739292 3.741036 4.831527 27 C 13.044153 11.337002 10.975075 4.879660 3.508947 28 C 13.218378 11.684898 11.179538 5.072718 2.596034 29 C 12.188292 10.800513 10.192089 4.226243 3.509627 30 C 10.859832 9.426202 8.851233 2.840472 4.833159 31 C 14.580455 13.093826 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895700 4.210875 4.476897 4.112623 11.214893 35 H 7.432487 6.882894 6.562955 5.482148 10.940688 36 H 6.022577 4.875165 4.031634 2.566612 9.718059 37 H 10.053614 8.029473 8.069644 3.351218 7.730197 38 H 11.847457 9.944733 9.784559 4.095370 5.635197 39 H 13.955353 12.176188 11.878811 5.845190 3.487826 40 H 12.509886 11.279376 10.571320 4.860796 3.489042 41 H 10.082463 8.799900 8.125094 2.466785 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126529 43 H 4.146898 2.792818 2.085987 5.114037 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643450 4.124105 2.680859 1.558252 0.000000 16 C 5.044067 5.059069 3.892164 2.586815 1.482898 17 C 5.750029 5.746705 4.983454 3.820583 2.455483 18 C 6.301516 5.866995 5.296093 4.364250 2.818222 19 C 5.736770 4.917234 4.478466 3.862046 2.419303 20 C 4.803522 3.856167 3.151696 2.664490 1.473072 21 C 5.478318 4.791878 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879821 2.616659 2.672787 23 C 8.507769 8.405660 6.081318 4.784641 4.870083 24 C 8.801034 8.378532 6.032530 4.829448 4.728084 25 C 10.201202 9.648700 7.309961 6.184377 5.971430 26 C 11.284956 10.869576 8.487006 7.328478 7.192488 27 C 12.578096 12.062118 9.691736 8.580188 8.371471 28 C 12.888237 12.166323 9.869886 8.845985 8.515242 29 C 11.961652 11.098208 8.886975 7.934161 7.522604 30 C 10.595876 9.793552 7.559025 6.563242 6.187776 31 C 14.288077 13.505550 11.231970 10.244191 9.878069 32 H 1.080307 3.136551 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068336 4.438788 34 H 5.145191 5.494980 4.171292 2.767290 2.225221 35 H 7.367428 6.915523 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758834 2.182964 2.210341 37 H 9.279942 9.328795 7.024323 5.724130 5.842190 38 H 11.210743 10.982422 8.583648 7.380119 7.363776 39 H 13.430768 13.001971 10.606510 9.474503 9.311886 40 H 12.393079 11.380194 9.274813 8.418426 7.924799 41 H 9.920185 8.982583 6.848572 5.939012 5.479315 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091381 4.136463 4.653193 4.583653 3.877043 23 C 4.717547 5.571829 6.311927 6.615655 6.136517 24 C 4.830136 5.572418 6.004034 6.184098 5.776660 25 C 6.089666 6.658303 6.901690 7.105781 6.845829 26 C 7.166549 7.723496 8.080932 8.394263 8.152849 27 C 8.374529 8.828557 9.053160 9.367102 9.216995 28 C 8.649919 9.005311 9.004069 9.227835 9.162666 29 C 7.792790 8.121734 7.972636 8.082324 8.030883 30 C 6.479070 6.906825 6.853437 6.937772 6.789134 31 C 10.016986 10.301055 10.216703 10.444771 10.447319 32 H 5.567981 6.196294 6.874497 6.464336 5.641580 33 H 5.546620 6.151519 6.027431 4.908709 3.894615 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219671 7.850998 8.391766 8.768879 8.464173 39 H 9.239474 9.694913 9.991732 10.363408 10.213697 40 H 8.287950 8.528808 8.198530 8.225822 8.250258 41 H 5.925470 6.327800 6.123331 6.072040 5.924725 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305181 7.330626 9.053268 9.468559 10.898856 33 H 5.003992 6.455424 8.789824 8.599761 9.773836 34 H 2.962807 3.063368 4.266271 4.680904 6.028100 35 H 4.866810 5.269605 6.682026 6.286944 6.999416 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840446 2.722219 2.734422 2.162253 39 H 8.228326 6.868846 5.067701 4.654370 3.406352 40 H 6.951784 6.156547 5.896937 4.634909 3.406481 41 H 4.471480 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199569 7.344293 43 H 3.083855 4.111744 6.089262 6.130086 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624805 12.751710 11.375614 33 H 11.052172 12.175079 12.160366 11.019386 9.770329 34 H 6.958705 8.237765 8.685530 7.971891 6.641755 35 H 8.126942 8.983041 8.853414 7.840505 6.847885 36 H 6.263551 7.328269 7.311895 6.226949 4.936427 37 H 2.911915 4.245798 5.282116 5.310816 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603064 9.718233 9.743305 8.659608 7.392047 43 H 8.494856 9.710490 9.964011 9.061186 7.747560 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082521 5.538379 6.120271 0.000000 35 H 9.980211 7.909659 7.018560 4.186002 0.000000 36 H 8.631220 6.871820 4.861304 3.973705 5.112440 37 H 6.624395 9.746579 9.767511 4.957660 7.475119 38 H 4.586959 11.773168 11.262465 6.851261 8.501603 39 H 2.673584 14.054980 13.153416 9.021943 9.904689 40 H 2.673909 13.227819 11.204153 8.587553 8.001033 41 H 4.600791 10.747716 8.889146 6.239844 6.156428 42 H 11.051666 5.193964 2.567905 4.797551 6.237049 43 H 11.325493 4.806538 3.519905 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612542 2.250496 0.000000 39 H 8.327216 4.698249 2.460649 0.000000 40 H 6.549915 6.332831 4.958746 4.300927 0.000000 41 H 4.134338 4.786139 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830584 10.684807 8.928118 43 H 3.236238 6.968636 8.521799 10.577368 9.503007 41 42 43 41 H 0.000000 42 H 6.577487 0.000000 43 H 7.124365 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328120598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000014 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3423 2680. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000133 -0.000000199 -0.000000954 2 9 -0.000000188 0.000001140 0.000000385 3 9 -0.000000371 0.000001382 0.000000728 4 8 -0.000000021 0.000000917 -0.000000914 5 1 -0.000000084 0.000001343 -0.000001002 6 7 -0.000000375 0.000002722 -0.000000256 7 7 -0.000000241 0.000002047 -0.000000865 8 7 -0.000000260 0.000001812 -0.000000426 9 7 0.000000122 -0.000000703 0.000000003 10 7 0.000000503 -0.000003818 0.000000947 11 6 -0.000000353 0.000002512 -0.000000701 12 6 -0.000000322 0.000002250 -0.000000065 13 6 -0.000000114 0.000001170 -0.000000378 14 6 -0.000000110 0.000000803 -0.000000414 15 6 -0.000000128 0.000000865 0.000000228 16 6 -0.000000205 0.000000971 0.000000012 17 6 -0.000000280 0.000001024 0.000000468 18 6 -0.000000343 0.000001033 0.000001053 19 6 -0.000000350 0.000001120 0.000001114 20 6 -0.000000178 0.000001176 0.000000772 21 6 -0.000000057 0.000000345 -0.000000067 22 6 0.000000064 -0.000000180 -0.000000291 23 6 0.000000244 -0.000000859 -0.000000821 24 6 0.000000239 -0.000001104 -0.000000251 25 6 0.000000291 -0.000001658 -0.000000042 26 6 0.000000426 -0.000002123 -0.000000335 27 6 0.000000463 -0.000002754 -0.000000088 28 6 0.000000413 -0.000002801 0.000000419 29 6 0.000000290 -0.000002297 0.000000721 30 6 0.000000188 -0.000001829 0.000000501 31 6 0.000000403 -0.000003281 0.000000862 32 1 -0.000000331 0.000002887 -0.000000989 33 1 -0.000000390 0.000002138 0.000000260 34 1 -0.000000090 0.000000846 -0.000000392 35 1 -0.000000321 0.000000845 0.000001433 36 1 -0.000000049 0.000000180 0.000000244 37 1 0.000000321 -0.000001128 -0.000001096 38 1 0.000000435 -0.000002054 -0.000000755 39 1 0.000000534 -0.000003023 -0.000000296 40 1 0.000000224 -0.000002406 0.000001219 41 1 0.000000120 -0.000001432 0.000000751 42 1 -0.000000186 0.000001083 0.000000029 43 1 -0.000000064 0.000001035 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000026 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 26 27 28 51 53 119 121 124 DE= -7.73D-12 DEPred=-2.70D-12 R= 2.86D+00 Trust test= 2.86D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00066 0.00215 0.00282 0.00598 0.00821 Eigenvalues --- 0.01136 0.01546 0.01616 0.01704 0.01790 Eigenvalues --- 0.01821 0.01907 0.01967 0.02020 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02193 Eigenvalues --- 0.02200 0.02206 0.02248 0.02268 0.02346 Eigenvalues --- 0.02493 0.02569 0.02575 0.02621 0.03001 Eigenvalues --- 0.03085 0.03585 0.04851 0.05312 0.05697 Eigenvalues --- 0.05944 0.06071 0.06798 0.07103 0.07485 Eigenvalues --- 0.07836 0.08118 0.09163 0.10629 0.12293 Eigenvalues --- 0.12949 0.14284 0.15474 0.15854 0.15895 Eigenvalues --- 0.15975 0.15997 0.16007 0.16022 0.16109 Eigenvalues --- 0.16496 0.17072 0.18392 0.19394 0.21188 Eigenvalues --- 0.21988 0.22231 0.22878 0.23036 0.23850 Eigenvalues --- 0.24012 0.24320 0.24382 0.24788 0.24990 Eigenvalues --- 0.25375 0.25663 0.26074 0.27704 0.28791 Eigenvalues --- 0.29658 0.30539 0.31332 0.32062 0.32560 Eigenvalues --- 0.33300 0.33386 0.34377 0.34697 0.34893 Eigenvalues --- 0.35122 0.35155 0.35315 0.35358 0.35417 Eigenvalues --- 0.35449 0.35493 0.35580 0.35810 0.35972 Eigenvalues --- 0.36131 0.36754 0.38949 0.40243 0.42273 Eigenvalues --- 0.42530 0.44253 0.45555 0.45859 0.46362 Eigenvalues --- 0.46597 0.47857 0.48361 0.49334 0.50033 Eigenvalues --- 0.50607 0.51352 0.52015 0.52131 0.53671 Eigenvalues --- 0.55126 0.55477 0.56879 0.59083 0.60501 Eigenvalues --- 0.64306 0.67645 1.29874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.50910004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.59222902D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 -0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 -0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 -0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24986 A55 1.99657 -0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11666 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 -0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D3 -0.01047 0.00000 0.00000 -0.00000 -0.00000 -0.01048 D4 3.12688 0.00000 0.00000 -0.00001 -0.00001 3.12686 D5 -0.89313 -0.00000 0.00000 -0.00000 -0.00000 -0.89313 D6 1.65300 -0.00000 0.00000 0.00000 0.00000 1.65300 D7 2.87283 0.00000 0.00000 0.00000 0.00000 2.87283 D8 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00702 D9 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D10 0.00593 0.00000 0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D12 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D13 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D14 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D15 -3.13625 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D16 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D17 3.13253 0.00000 0.00000 0.00000 0.00000 3.13253 D18 -3.13745 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 D19 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D20 -0.83583 -0.00000 0.00000 0.00000 0.00000 -0.83583 D21 -2.98797 -0.00000 0.00000 0.00000 0.00000 -2.98797 D22 1.21801 -0.00000 0.00000 0.00000 0.00000 1.21801 D23 2.29768 0.00000 0.00000 0.00000 0.00000 2.29769 D24 0.14554 0.00000 0.00000 0.00001 0.00001 0.14555 D25 -1.93167 0.00000 0.00000 0.00001 0.00001 -1.93166 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D28 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20271 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00000 -0.00000 -1.30147 D32 -2.60509 -0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97224 0.00000 0.00000 -0.00000 -0.00000 -2.97224 D34 0.80677 -0.00000 0.00000 -0.00000 -0.00000 0.80676 D35 -0.49686 0.00000 0.00000 -0.00000 -0.00000 -0.49687 D36 -0.86949 -0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90951 D38 1.60589 -0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 0.00000 0.00000 0.00000 0.00000 0.07752 D54 3.07447 -0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46939 D56 0.52757 -0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00001 0.00001 1.24707 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73690 D74 -0.25400 0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 -0.00002 -0.00002 -0.12657 D76 3.00202 -0.00000 0.00000 -0.00003 -0.00003 3.00200 D77 1.19189 -0.00000 0.00000 -0.00002 -0.00002 1.19187 D78 -1.96273 -0.00000 0.00000 -0.00002 -0.00002 -1.96275 D79 -2.74184 0.00000 0.00000 -0.00002 -0.00002 -2.74186 D80 0.38673 -0.00000 0.00000 -0.00002 -0.00002 0.38671 D81 0.01006 0.00000 0.00000 0.00001 0.00001 0.01007 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00002 0.00002 -3.12681 D84 0.00699 0.00000 0.00000 0.00001 0.00001 0.00700 D85 -3.01772 0.00000 0.00000 0.00013 0.00013 -3.01759 D86 0.12477 0.00000 0.00000 0.00012 0.00012 0.12490 D87 0.13198 0.00000 0.00000 0.00013 0.00013 0.13211 D88 -3.00871 0.00000 0.00000 0.00013 0.00013 -3.00858 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 0.00001 0.00001 0.01697 D91 0.00713 -0.00000 0.00000 0.00001 0.00001 0.00713 D92 -3.12553 0.00000 0.00000 0.00002 0.00002 -3.12552 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13507 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13734 D97 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00001 -0.00001 3.12910 D100 -0.00813 -0.00000 0.00000 -0.00001 -0.00001 -0.00814 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14048 D103 3.13592 -0.00000 0.00000 -0.00001 -0.00001 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.418436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612413 5.315389 7.281400 2 9 0 -1.115665 7.945848 3.831320 3 9 0 3.888879 9.618378 3.864483 4 8 0 3.105063 5.629128 4.901132 5 1 0 3.257120 5.388174 3.965628 6 7 0 5.277107 7.434491 0.956585 7 7 0 4.369509 6.034429 2.467819 8 7 0 4.958086 7.079208 3.088900 9 7 0 2.047193 7.544768 8.477736 10 7 0 -0.367699 9.397610 15.460592 11 6 0 4.583869 6.293976 1.190484 12 6 0 5.490562 7.902944 2.173918 13 6 0 4.934238 7.174452 4.540291 14 6 0 3.530643 6.931660 5.060429 15 6 0 2.415897 8.011415 4.920363 16 6 0 1.057794 7.521409 4.582077 17 6 0 0.114245 8.377815 4.147350 18 6 0 0.348426 9.808813 4.259074 19 6 0 1.637525 10.186856 4.202994 20 6 0 2.661791 9.350711 4.358433 21 6 0 3.062531 7.583975 6.292782 22 6 0 2.279363 6.924853 7.358506 23 6 0 0.980446 5.534088 8.859914 24 6 0 1.311152 6.769206 9.346572 25 6 0 0.950129 7.317848 10.667417 26 6 0 0.332561 6.522176 11.641539 27 6 0 -0.010017 7.052435 12.875069 28 6 0 0.268364 8.396452 13.151371 29 6 0 0.889972 9.200434 12.189985 30 6 0 1.226867 8.659717 10.958115 31 6 0 -0.083970 8.951133 14.430580 32 1 0 4.227326 5.638175 0.409545 33 1 0 6.007606 8.813831 2.438701 34 1 0 0.825946 6.470210 4.700469 35 1 0 -0.477013 10.446147 4.570747 36 1 0 3.689872 8.376067 6.689437 37 1 0 0.405100 4.750942 9.331394 38 1 0 0.122743 5.476800 11.442858 39 1 0 -0.487131 6.433447 13.626361 40 1 0 1.103813 10.240079 12.411279 41 1 0 1.708019 9.272621 10.205334 42 1 0 5.317379 8.152099 4.821941 43 1 0 5.576945 6.395795 4.960078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124917 0.000000 3 F 5.947549 5.276734 0.000000 4 O 2.827033 4.932162 4.195608 0.000000 5 H 3.701987 5.067641 4.278315 0.977931 0.000000 6 N 7.610773 7.028023 3.892610 4.851449 4.161982 7 N 5.593672 5.966556 3.876386 2.772022 1.974458 8 N 5.646383 6.180024 2.862188 2.969951 2.553728 9 N 2.567174 5.635044 5.382729 4.192954 5.145284 10 N 9.353317 11.743383 12.354632 11.737279 12.702326 11 C 6.847367 6.495181 4.322607 4.049419 3.206581 12 C 6.915335 6.811098 2.892424 4.277680 3.810847 13 C 4.690876 6.139952 2.742675 2.421593 2.516694 14 C 3.350321 4.911971 2.962613 1.379523 1.912003 15 C 3.672688 3.696247 2.422167 2.480042 2.915573 16 C 3.529939 2.338312 3.595451 2.806035 3.125339 17 C 4.630899 1.341323 3.983325 4.131399 4.341503 18 C 5.560843 2.407732 3.567461 5.047875 5.299874 19 C 5.762673 3.569358 2.346562 4.838796 5.070185 20 C 5.092028 4.064562 1.349584 3.786976 4.026215 21 C 2.868221 4.862825 3.273879 2.399984 3.205472 22 C 1.743887 5.000969 4.696149 2.898167 3.850846 23 C 1.714327 5.957938 7.077764 4.493883 5.399868 24 C 2.543477 6.139375 6.694457 4.927457 5.886307 25 C 3.989181 7.168969 7.759420 6.383224 7.345735 26 C 4.701613 8.069927 9.094859 7.342846 8.292082 27 C 6.077724 9.154782 10.147714 8.678317 9.634422 28 C 6.764316 9.433024 10.042287 9.152671 10.117326 29 C 6.301563 8.686993 8.859012 8.413574 9.368926 30 C 4.985119 7.535800 7.637078 7.028452 7.982469 31 C 8.197995 10.696696 11.308012 10.583763 11.548714 32 H 7.359643 6.751403 5.281398 4.629677 3.694526 33 H 7.416775 7.309840 2.677527 4.962928 4.651000 34 H 2.934850 2.588973 4.471174 2.437633 2.760689 35 H 6.167497 2.684423 4.499447 6.011996 6.316092 36 H 3.746199 5.607772 3.092459 3.329521 4.066192 37 H 2.445133 6.539951 8.106526 5.261960 6.109953 38 H 4.422997 8.097245 9.421689 7.191079 8.108092 39 H 6.776183 9.931024 11.161877 9.469974 10.413538 40 H 7.129299 9.154523 9.010595 9.037045 9.975307 41 H 4.921200 7.096589 6.714319 6.584932 7.511496 42 H 5.274717 6.512137 2.259936 3.356486 3.552073 43 H 4.719463 6.961881 3.799334 2.588717 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186099 6.617657 6.142442 0.000000 10 N 15.687061 14.232508 13.667396 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420329 12 C 1.321707 2.198746 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896492 12.341229 14 C 4.488264 2.868858 2.438501 3.775515 11.377230 15 C 4.922489 3.706757 3.268943 3.606744 10.989375 16 C 5.563663 4.201031 4.199690 4.019405 11.130779 17 C 6.142148 5.139996 5.125377 4.814821 11.369331 18 C 6.390284 5.798593 5.483522 5.080238 11.231916 19 C 5.600110 5.264714 4.682393 5.042011 11.461995 20 C 4.699398 4.181919 3.470505 4.539584 11.508169 21 C 5.779419 4.328929 3.756697 2.409662 9.955124 22 C 7.087368 5.392623 5.042709 1.300336 8.874979 23 C 9.194315 7.252239 7.177298 2.307995 7.766160 24 C 9.303939 7.563775 7.249461 1.377726 6.863548 25 C 10.631867 8.976231 8.576396 2.459623 5.388563 26 C 11.808856 10.034539 9.739270 3.741030 4.831527 27 C 13.044152 11.336994 10.975056 4.879656 3.508947 28 C 13.218384 11.684898 11.179532 5.072718 2.596034 29 C 12.188305 10.800522 10.192099 4.226249 3.509628 30 C 10.859845 9.426212 8.851245 2.840480 4.833159 31 C 14.580462 13.093827 12.552296 6.477351 1.157915 32 H 2.151289 2.100886 3.128822 8.572268 16.179666 33 H 2.152411 3.226342 2.129124 7.332485 14.510511 34 H 5.895705 4.210876 4.476897 4.112647 11.214932 35 H 7.432505 6.882902 6.562961 5.482169 10.940754 36 H 6.022580 4.875165 4.031634 2.566606 9.718055 37 H 10.053621 8.029479 8.069648 3.351218 7.730188 38 H 11.847445 9.944713 9.784522 4.095357 5.635199 39 H 13.955348 12.176175 11.878782 5.845183 3.487826 40 H 12.509905 11.279391 10.571342 4.860806 3.489041 41 H 10.082483 8.799918 8.125123 2.466801 5.651722 42 H 3.931610 3.305279 2.069690 4.942449 12.126513 43 H 4.146896 2.792819 2.085987 5.114020 12.434246 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621688 1.516433 0.000000 15 C 4.643457 4.124111 2.680858 1.558251 0.000000 16 C 5.044076 5.059075 3.892164 2.586815 1.482898 17 C 5.750042 5.746715 4.983455 3.820583 2.455484 18 C 6.301531 5.867008 5.296094 4.364251 2.818223 19 C 5.736782 4.917245 4.478466 3.862045 2.419302 20 C 4.803531 3.856174 3.151696 2.664490 1.473073 21 C 5.478322 4.791881 2.596579 1.470829 1.576190 22 C 6.614624 6.176441 3.879819 2.616659 2.672789 23 C 8.507775 8.405663 6.081316 4.784642 4.870085 24 C 8.801039 8.378532 6.032521 4.829446 4.728093 25 C 10.201207 9.648699 7.309949 6.184376 5.971444 26 C 11.284956 10.869560 8.486967 7.328465 7.192519 27 C 12.578098 12.062105 9.691701 8.580178 8.371502 28 C 12.888243 12.166322 9.869872 8.845984 8.515260 29 C 11.961663 11.098221 8.886985 7.934169 7.522607 30 C 10.595886 9.793566 7.559040 6.563251 6.187773 31 C 14.288084 13.505550 11.231956 10.244190 9.878089 32 H 1.080307 3.136551 4.463511 4.877417 5.409345 33 H 3.151943 1.080351 2.873389 4.068337 4.438793 34 H 5.145195 5.494983 4.171292 2.767290 2.225221 35 H 7.367444 6.915536 6.323492 5.352823 3.797247 36 H 5.947505 4.884285 2.758832 2.182964 2.210341 37 H 9.279950 9.328800 7.024326 5.724132 5.842190 38 H 11.210736 10.982391 8.583586 7.380095 7.363815 39 H 13.430767 13.001949 10.606460 9.474487 9.311925 40 H 12.393093 11.380217 9.274841 8.418440 7.924792 41 H 9.920199 8.982611 6.848614 5.939032 5.479293 42 H 4.144651 2.665351 1.087160 2.176872 2.906558 43 H 3.899539 3.168856 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636171 3.731682 4.056136 3.629441 2.650218 22 C 3.091386 4.136467 4.653195 4.583653 3.877045 23 C 4.717554 5.571835 6.311929 6.615656 6.136519 24 C 4.830156 5.572442 6.004056 6.184112 5.776671 25 C 6.089695 6.658341 6.901726 7.105806 6.845845 26 C 7.166619 7.723595 8.081029 8.394329 8.152886 27 C 8.374596 8.828655 9.053257 9.367169 9.217034 28 C 8.649954 9.005359 9.004117 9.227871 9.162689 29 C 7.792788 8.121725 7.972625 8.082319 8.030886 30 C 6.479058 6.906802 6.853411 6.937756 6.789130 31 C 10.017023 10.301107 10.216757 10.444810 10.447345 32 H 5.567992 6.196310 6.874515 6.464350 5.641590 33 H 5.546625 6.151528 6.027442 4.908720 3.894622 34 H 1.082955 2.109838 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331239 36 H 3.478397 4.387177 4.373179 3.697767 2.727721 37 H 5.536922 6.333492 7.163358 7.574201 7.140089 38 H 7.219769 7.851140 8.391903 8.768969 8.464221 39 H 9.239563 9.695043 9.991863 10.363497 10.213747 40 H 8.287924 8.528763 8.198479 8.225790 8.250249 41 H 5.925416 6.327714 6.123235 6.071975 5.924697 42 H 4.312699 5.251536 5.268018 4.250254 2.950196 43 H 4.672539 5.867710 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539642 1.475119 0.000000 26 C 6.098307 4.721923 3.022169 2.507097 1.401213 27 C 7.283514 5.974111 4.405435 3.778359 2.421993 28 C 7.450352 6.306109 5.207379 4.267533 2.792530 29 C 6.489218 5.518321 4.953751 3.764739 2.421975 30 C 5.127594 4.132153 3.772629 2.485600 1.400608 31 C 8.831384 7.726926 6.621291 5.705638 4.230648 32 H 6.305185 7.330631 9.053276 9.468566 10.898864 33 H 5.003993 6.455425 8.789825 8.599758 9.773832 34 H 2.962810 3.063377 4.266283 4.680928 6.028132 35 H 4.866807 5.269604 6.682025 6.286965 6.999455 36 H 1.085497 2.131481 4.486514 3.911608 4.944729 37 H 4.931650 3.482964 1.080108 2.212363 2.944660 38 H 6.293316 4.840434 2.722230 2.734419 2.162252 39 H 8.228316 6.868841 5.067706 4.654369 3.406352 40 H 6.951796 6.156554 5.896928 4.634909 3.406481 41 H 4.471497 3.734016 4.039324 2.676202 2.146871 42 H 2.751450 4.143650 6.478287 6.199559 7.344279 43 H 3.083853 4.111740 6.089258 6.130070 7.404818 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415768 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920920 13.241770 13.624816 12.751720 11.375623 33 H 11.052150 12.175059 12.160362 11.019400 9.770344 34 H 6.958777 8.237833 8.685566 7.971892 6.641748 35 H 8.127057 8.983157 8.853471 7.840486 6.847847 36 H 6.263526 7.328248 7.311890 6.226961 4.936443 37 H 2.911924 4.245801 5.282109 5.310802 4.312777 38 H 1.084578 2.133419 3.385940 3.874569 3.403679 39 H 2.149253 1.084078 2.156334 3.408197 3.874739 40 H 3.874292 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874062 3.394027 2.147848 1.083438 42 H 8.603021 9.718193 9.743289 8.659620 7.392063 43 H 8.494790 9.710427 9.963983 9.061196 7.747579 31 32 33 34 35 31 C 0.000000 32 H 15.038364 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082558 5.538384 6.120274 0.000000 35 H 9.980273 7.909678 7.018572 4.186002 0.000000 36 H 8.631216 6.871823 4.861304 3.973708 5.112437 37 H 6.624387 9.746588 9.767515 4.957666 7.475108 38 H 4.586960 11.773175 11.262426 6.851362 8.501766 39 H 2.673584 14.054991 13.153386 9.022032 9.904848 40 H 2.673909 13.227829 11.204181 8.587532 8.000963 41 H 4.600792 10.747724 8.889180 6.239799 6.156305 42 H 11.051651 5.193964 2.567904 4.797549 6.237046 43 H 11.325464 4.806538 3.519901 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612502 2.250529 0.000000 39 H 8.327187 4.698260 2.460651 0.000000 40 H 6.549940 6.332813 4.958747 4.300927 0.000000 41 H 4.134378 4.786120 4.295675 4.958126 2.483392 42 H 2.487264 7.485554 8.830516 10.684751 8.928150 43 H 3.236233 6.968639 8.521697 10.577282 9.503043 41 42 43 41 H 0.000000 42 H 6.577535 0.000000 43 H 7.124425 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270193 0.0637332 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7317058066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000119 0.000080 -0.000054 Rot= 1.000000 -0.000002 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2874 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 731 587. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000192 -0.000000123 -0.000000935 2 9 -0.000000252 0.000001114 0.000000361 3 9 -0.000000284 0.000001407 0.000000764 4 8 -0.000000087 0.000000956 -0.000000888 5 1 -0.000000057 0.000001248 -0.000001114 6 7 -0.000000532 0.000002630 -0.000000168 7 7 -0.000000145 0.000001976 -0.000000787 8 7 -0.000000278 0.000001812 -0.000000339 9 7 0.000000051 -0.000000673 -0.000000095 10 7 0.000000502 -0.000003831 0.000000876 11 6 -0.000000383 0.000002601 -0.000000868 12 6 -0.000000228 0.000002286 -0.000000034 13 6 -0.000000169 0.000001188 -0.000000373 14 6 0.000000016 0.000001011 -0.000000363 15 6 -0.000000323 0.000000845 0.000000026 16 6 -0.000000078 0.000000867 0.000000075 17 6 -0.000000247 0.000001286 0.000000520 18 6 -0.000000310 0.000000752 0.000001120 19 6 -0.000000315 0.000001285 0.000001129 20 6 -0.000000317 0.000001052 0.000000706 21 6 -0.000000047 0.000000246 0.000000057 22 6 0.000000142 -0.000000206 -0.000000286 23 6 0.000000295 -0.000000954 -0.000000718 24 6 0.000000180 -0.000001070 -0.000000338 25 6 0.000000277 -0.000001659 -0.000000015 26 6 0.000000371 -0.000002096 -0.000000289 27 6 0.000000443 -0.000002716 -0.000000168 28 6 0.000000398 -0.000002775 0.000000445 29 6 0.000000289 -0.000002375 0.000000796 30 6 0.000000252 -0.000001807 0.000000507 31 6 0.000000429 -0.000003279 0.000000878 32 1 -0.000000356 0.000002905 -0.000000997 33 1 -0.000000387 0.000002162 0.000000236 34 1 -0.000000099 0.000000858 -0.000000358 35 1 -0.000000324 0.000000892 0.000001379 36 1 -0.000000057 0.000000203 0.000000194 37 1 0.000000334 -0.000001164 -0.000001093 38 1 0.000000398 -0.000002065 -0.000000782 39 1 0.000000497 -0.000003022 -0.000000306 40 1 0.000000262 -0.000002401 0.000001227 41 1 0.000000167 -0.000001439 0.000000764 42 1 -0.000000149 0.000001069 0.000000010 43 1 -0.000000069 0.000001003 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 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 0.000000274 RMS 0.000000050 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 26 27 28 51 53 119 121 125 DE= 6.96D-11 DEPred=-2.42D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00060 0.00204 0.00271 0.00564 0.00798 Eigenvalues --- 0.01119 0.01547 0.01628 0.01700 0.01796 Eigenvalues --- 0.01819 0.01900 0.01967 0.02012 0.02090 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02195 Eigenvalues --- 0.02205 0.02206 0.02248 0.02264 0.02348 Eigenvalues --- 0.02497 0.02566 0.02579 0.02614 0.03003 Eigenvalues --- 0.03106 0.03533 0.04776 0.05311 0.05697 Eigenvalues --- 0.05976 0.06117 0.06798 0.06959 0.07498 Eigenvalues --- 0.07842 0.08066 0.09150 0.10613 0.12288 Eigenvalues --- 0.12978 0.14111 0.15389 0.15796 0.15886 Eigenvalues --- 0.15969 0.15997 0.16007 0.16018 0.16105 Eigenvalues --- 0.16478 0.17121 0.18376 0.19415 0.21176 Eigenvalues --- 0.21951 0.22227 0.22686 0.22964 0.23826 Eigenvalues --- 0.23968 0.24282 0.24357 0.24785 0.24988 Eigenvalues --- 0.25375 0.25595 0.26066 0.27662 0.28882 Eigenvalues --- 0.29169 0.29969 0.31167 0.31843 0.32112 Eigenvalues --- 0.32597 0.33321 0.34358 0.34715 0.34870 Eigenvalues --- 0.35070 0.35121 0.35311 0.35355 0.35418 Eigenvalues --- 0.35442 0.35456 0.35572 0.35797 0.35964 Eigenvalues --- 0.36121 0.36259 0.39093 0.40194 0.42224 Eigenvalues --- 0.42533 0.43560 0.45475 0.45794 0.46361 Eigenvalues --- 0.46432 0.47870 0.48226 0.49197 0.49621 Eigenvalues --- 0.50612 0.51551 0.52085 0.52204 0.53821 Eigenvalues --- 0.55439 0.55509 0.56844 0.59214 0.60353 Eigenvalues --- 0.64305 0.66964 1.29590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.43034244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31524 0.68476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 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0.00000 -0.00000 0.00000 2.08727 A60 2.07925 0.00000 -0.00000 0.00000 -0.00000 2.07925 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 -0.00000 0.00000 2.08733 A65 2.10277 0.00000 -0.00000 0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 -0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 -0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 -0.00000 0.00000 2.08782 A71 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 -0.00000 0.00000 -0.00000 0.00927 D2 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01048 -0.00000 0.00000 -0.00000 0.00000 -0.01047 D4 3.12686 -0.00000 0.00001 0.00000 0.00001 3.12687 D5 -0.89313 0.00000 0.00000 0.00000 0.00000 -0.89313 D6 1.65300 0.00000 -0.00000 0.00000 0.00000 1.65300 D7 2.87283 -0.00000 -0.00000 0.00000 0.00000 2.87283 D8 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D9 3.13433 0.00000 -0.00000 0.00000 -0.00000 3.13433 D10 0.00593 -0.00000 0.00000 0.00000 0.00000 0.00593 D11 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D12 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D13 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D14 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D15 -3.13625 0.00000 0.00000 -0.00000 0.00000 -3.13625 D16 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D17 3.13253 -0.00000 -0.00000 -0.00000 -0.00000 3.13253 D18 -3.13745 0.00000 0.00000 -0.00000 0.00000 -3.13745 D19 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00165 D20 -0.83583 -0.00000 -0.00000 -0.00000 -0.00000 -0.83583 D21 -2.98797 0.00000 -0.00000 -0.00000 -0.00000 -2.98797 D22 1.21801 -0.00000 -0.00000 -0.00000 -0.00000 1.21801 D23 2.29769 -0.00000 -0.00000 -0.00000 -0.00001 2.29768 D24 0.14555 -0.00000 -0.00000 -0.00000 -0.00001 0.14554 D25 -1.93166 -0.00000 -0.00000 -0.00000 -0.00001 -1.93167 D26 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D27 -3.13527 -0.00000 -0.00000 0.00000 -0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 -0.00000 0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 -0.00000 0.00000 -3.13758 D30 1.20271 0.00000 0.00000 -0.00000 0.00000 1.20271 D31 -1.30147 0.00000 0.00000 -0.00000 0.00000 -1.30146 D32 -2.60509 0.00000 0.00000 -0.00000 0.00000 -2.60509 D33 -2.97224 -0.00000 0.00000 -0.00000 0.00000 -2.97224 D34 0.80676 0.00000 0.00000 -0.00000 0.00000 0.80676 D35 -0.49687 -0.00000 0.00000 -0.00000 0.00000 -0.49687 D36 -0.86949 0.00000 0.00000 -0.00000 0.00000 -0.86949 D37 2.90951 0.00000 0.00000 -0.00000 0.00000 2.90952 D38 1.60589 0.00000 0.00000 -0.00000 0.00000 1.60589 D39 -0.04160 0.00000 0.00000 -0.00000 0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 0.00000 0.00000 -2.56116 D41 2.45296 0.00000 -0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 -0.00000 0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 -0.00000 0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 -0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 -0.00000 0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27820 0.00000 0.00000 0.00000 0.00000 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 -0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07752 -0.00000 -0.00000 0.00000 -0.00000 0.07751 D54 3.07447 0.00000 -0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 -0.00000 -0.00000 0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 0.00000 -0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 -0.00000 0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 -0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64564 D73 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12657 -0.00000 0.00002 -0.00000 0.00001 -0.12656 D76 3.00200 0.00000 0.00002 -0.00000 0.00001 3.00201 D77 1.19187 -0.00000 0.00001 -0.00000 0.00001 1.19188 D78 -1.96275 0.00000 0.00002 -0.00000 0.00001 -1.96274 D79 -2.74186 -0.00000 0.00001 -0.00000 0.00001 -2.74185 D80 0.38671 0.00000 0.00001 -0.00000 0.00001 0.38672 D81 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12681 -0.00000 -0.00001 0.00000 -0.00001 -3.12682 D84 0.00700 -0.00000 -0.00001 0.00000 -0.00001 0.00699 D85 -3.01759 -0.00000 -0.00009 -0.00000 -0.00009 -3.01768 D86 0.12490 -0.00000 -0.00008 -0.00000 -0.00008 0.12481 D87 0.13211 -0.00000 -0.00009 -0.00000 -0.00009 0.13202 D88 -3.00858 -0.00000 -0.00009 -0.00000 -0.00009 -3.00867 D89 -3.13357 0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01697 -0.00000 -0.00001 -0.00000 -0.00001 0.01696 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12552 -0.00000 -0.00001 -0.00000 -0.00001 -3.12553 D93 3.13507 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13734 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12910 0.00000 0.00001 0.00000 0.00001 3.12911 D100 -0.00814 0.00000 0.00001 -0.00000 0.00001 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14048 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.794999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612458 5.315374 7.281415 2 9 0 -1.115669 7.945808 3.831343 3 9 0 3.888862 9.618384 3.864482 4 8 0 3.105084 5.629128 4.901136 5 1 0 3.257140 5.388173 3.965631 6 7 0 5.277079 7.434508 0.956574 7 7 0 4.369512 6.034436 2.467816 8 7 0 4.958082 7.079222 3.088892 9 7 0 2.047202 7.544767 8.477737 10 7 0 -0.367723 9.397627 15.460577 11 6 0 4.583857 6.293985 1.190479 12 6 0 5.490541 7.902964 2.173904 13 6 0 4.934243 7.174466 4.540282 14 6 0 3.530654 6.931664 5.060430 15 6 0 2.415898 8.011409 4.920368 16 6 0 1.057797 7.521391 4.582091 17 6 0 0.114238 8.377788 4.147366 18 6 0 0.348408 9.808787 4.259084 19 6 0 1.637504 10.186842 4.202998 20 6 0 2.661777 9.350706 4.358435 21 6 0 3.062543 7.583976 6.292784 22 6 0 2.279384 6.924849 7.358512 23 6 0 0.980485 5.534074 8.859926 24 6 0 1.311168 6.769202 9.346576 25 6 0 0.950135 7.317848 10.667416 26 6 0 0.332482 6.522202 11.641506 27 6 0 -0.010103 7.052466 12.875032 28 6 0 0.268354 8.396461 13.151363 29 6 0 0.890044 9.200417 12.190008 30 6 0 1.226946 8.659696 10.958142 31 6 0 -0.083988 8.951147 14.430568 32 1 0 4.227315 5.638180 0.409544 33 1 0 6.007575 8.813858 2.438683 34 1 0 0.825959 6.470190 4.700488 35 1 0 -0.477036 10.446116 4.570759 36 1 0 3.689879 8.376074 6.689435 37 1 0 0.405156 4.750919 9.331411 38 1 0 0.122596 5.476844 11.442802 39 1 0 -0.487283 6.433498 13.626299 40 1 0 1.103944 10.240046 12.411324 41 1 0 1.708161 9.272580 10.205385 42 1 0 5.317380 8.152116 4.821929 43 1 0 5.576959 6.395815 4.960065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124926 0.000000 3 F 5.947549 5.276735 0.000000 4 O 2.827031 4.932161 4.195608 0.000000 5 H 3.701986 5.067641 4.278316 0.977931 0.000000 6 N 7.610768 7.028012 3.892608 4.851446 4.161979 7 N 5.593669 5.966554 3.876389 2.772021 1.974456 8 N 5.646380 6.180021 2.862188 2.969950 2.553727 9 N 2.567174 5.635030 5.382724 4.192954 5.145284 10 N 9.353319 11.743350 12.354621 11.737281 12.702327 11 C 6.847364 6.495173 4.322608 4.049417 3.206578 12 C 6.915332 6.811090 2.892420 4.277678 3.810844 13 C 4.690873 6.139951 2.742674 2.421592 2.516693 14 C 3.350320 4.911971 2.962612 1.379523 1.912003 15 C 3.672691 3.696247 2.422166 2.480042 2.915575 16 C 3.529945 2.338313 3.595452 2.806035 3.125340 17 C 4.630907 1.341323 3.983326 4.131398 4.341503 18 C 5.560851 2.407732 3.567461 5.047875 5.299873 19 C 5.762680 3.569358 2.346562 4.838796 5.070186 20 C 5.092032 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000967 4.696147 2.898166 3.850846 23 C 1.714327 5.957934 7.077761 4.493882 5.399868 24 C 2.543477 6.139360 6.694453 4.927457 5.886307 25 C 3.989182 7.168945 7.759413 6.383225 7.345736 26 C 4.701613 8.069848 9.094849 7.342853 8.292087 27 C 6.077725 9.154707 10.147703 8.678324 9.634426 28 C 6.764318 9.432995 10.042277 9.152673 10.117327 29 C 6.301565 8.687014 8.859006 8.413570 9.368923 30 C 4.985121 7.535831 7.637074 7.028447 7.982466 31 C 8.197997 10.696665 11.308002 10.583764 11.548715 32 H 7.359640 6.751395 5.281400 4.629674 3.694523 33 H 7.416771 7.309830 2.677520 4.962926 4.650998 34 H 2.934853 2.588973 4.471176 2.437633 2.760691 35 H 6.167508 2.684422 4.499447 6.011996 6.316093 36 H 3.746198 5.607772 3.092456 3.329521 4.066192 37 H 2.445132 6.539953 8.106525 5.261958 6.109951 38 H 4.422997 8.097123 9.421680 7.191093 8.108102 39 H 6.776183 9.930917 11.161864 9.469983 10.413544 40 H 7.129301 9.154577 9.010590 9.037038 9.975302 41 H 4.921203 7.096672 6.714320 6.584922 7.511490 42 H 5.274715 6.512138 2.259936 3.356486 3.552072 43 H 4.719458 6.961879 3.799333 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186096 6.617657 6.142443 0.000000 10 N 15.687056 14.232508 13.667398 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896497 12.341236 14 C 4.488261 2.868858 2.438501 3.775515 11.377230 15 C 4.922483 3.706757 3.268942 3.606739 10.989365 16 C 5.563656 4.201030 4.199688 4.019394 11.130760 17 C 6.142138 5.139994 5.125374 4.814809 11.369305 18 C 6.390272 5.798590 5.483518 5.080228 11.231889 19 C 5.600100 5.264714 4.682390 5.042004 11.461975 20 C 4.699391 4.181919 3.470504 4.539578 11.508155 21 C 5.779416 4.328929 3.756697 2.409662 9.955123 22 C 7.087365 5.392623 5.042708 1.300336 8.874979 23 C 9.194311 7.252237 7.177297 2.307995 7.766163 24 C 9.303935 7.563775 7.249462 1.377726 6.863548 25 C 10.631863 8.976232 8.576398 2.459623 5.388563 26 C 11.808858 10.034546 9.739284 3.741034 4.831527 27 C 13.044152 11.337000 10.975068 4.879659 3.508947 28 C 13.218380 11.684898 11.179535 5.072718 2.596034 29 C 12.188296 10.800517 10.192091 4.226245 3.509628 30 C 10.859836 9.426206 8.851236 2.840475 4.833159 31 C 14.580458 13.093827 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179660 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895700 4.210876 4.476897 4.112634 11.214912 35 H 7.432493 6.882900 6.562957 5.482160 10.940723 36 H 6.022578 4.875166 4.031634 2.566609 9.718057 37 H 10.053616 8.029476 8.069645 3.351218 7.730194 38 H 11.847453 9.944727 9.784547 4.095366 5.635198 39 H 13.955351 12.176184 11.878801 5.845188 3.487826 40 H 12.509892 11.279382 10.571326 4.860799 3.489042 41 H 10.082470 8.799906 8.125102 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942455 12.126521 43 H 4.146897 2.792817 2.085987 5.114029 12.434261 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621686 1.516433 0.000000 15 C 4.643454 4.124107 2.680859 1.558252 0.000000 16 C 5.044071 5.059069 3.892164 2.586815 1.482898 17 C 5.750035 5.746707 4.983454 3.820583 2.455484 18 C 6.301523 5.866998 5.296093 4.364250 2.818222 19 C 5.736777 4.917237 4.478466 3.862045 2.419303 20 C 4.803528 3.856168 3.151696 2.664490 1.473073 21 C 5.478320 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176438 3.879820 2.616659 2.672788 23 C 8.507771 8.405661 6.081317 4.784641 4.870084 24 C 8.801036 8.378531 6.032526 4.829447 4.728088 25 C 10.201204 9.648699 7.309955 6.184376 5.971436 26 C 11.284956 10.869570 8.486992 7.328474 7.192500 27 C 12.578097 12.062113 9.691723 8.580184 8.371483 28 C 12.888240 12.166322 9.869879 8.845984 8.515251 29 C 11.961657 11.098211 8.886975 7.934163 7.522608 30 C 10.595880 9.793555 7.559027 6.563244 6.187778 31 C 14.288080 13.505549 11.231963 10.244190 9.878078 32 H 1.080307 3.136552 4.463511 4.877415 5.409343 33 H 3.151943 1.080351 2.873389 4.068335 4.438788 34 H 5.145193 5.494979 4.171292 2.767290 2.225221 35 H 7.367436 6.915526 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758833 2.182964 2.210341 37 H 9.279944 9.328796 7.024324 5.724130 5.842190 38 H 11.210740 10.982411 8.583627 7.380111 7.363790 39 H 13.430768 13.001963 10.606492 9.474497 9.311900 40 H 12.393085 11.380200 9.274819 8.418430 7.924801 41 H 9.920191 8.982591 6.848582 5.939018 5.479311 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731683 4.056137 3.629443 2.650218 22 C 3.091384 4.136466 4.653195 4.583654 3.877044 23 C 4.717550 5.571832 6.311928 6.615656 6.136517 24 C 4.830145 5.572430 6.004045 6.184105 5.776665 25 C 6.089680 6.658322 6.901708 7.105794 6.845836 26 C 7.166575 7.723533 8.080968 8.394288 8.152863 27 C 8.374555 8.828595 9.053198 9.367129 9.217010 28 C 8.649936 9.005336 9.004094 9.227853 9.162677 29 C 7.792796 8.121742 7.972643 8.082330 8.030888 30 C 6.479073 6.906827 6.853438 6.937774 6.789136 31 C 10.017004 10.301081 10.216731 10.444791 10.447332 32 H 5.567987 6.196303 6.874507 6.464345 5.641587 33 H 5.546619 6.151518 6.027431 4.908709 3.894614 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536922 6.333493 7.163362 7.574204 7.140089 38 H 7.219704 7.851046 8.391813 8.768910 8.464190 39 H 9.239506 9.694960 9.991780 10.363441 10.213716 40 H 8.287950 8.528806 8.198526 8.225821 8.250260 41 H 5.925460 6.327783 6.123311 6.072028 5.924721 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721926 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230649 32 H 6.305183 7.330628 9.053271 9.468562 10.898860 33 H 5.003991 6.455423 8.789823 8.599758 9.773833 34 H 2.962808 3.063372 4.266276 4.680915 6.028115 35 H 4.866809 5.269605 6.682026 6.286955 6.999436 36 H 1.085497 2.131482 4.486515 3.911611 4.944732 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156550 5.896934 4.634909 3.406481 41 H 4.471486 3.734009 4.039331 2.676202 2.146871 42 H 2.751452 4.143652 6.478288 6.199565 7.344287 43 H 3.083854 4.111742 6.089260 6.130079 7.404830 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241764 13.624810 12.751716 11.375619 33 H 11.052164 12.175071 12.160362 11.019388 9.770331 34 H 6.958732 8.237792 8.685547 7.971898 6.641759 35 H 8.126985 8.983087 8.853444 7.840513 6.847884 36 H 6.263542 7.328262 7.311892 6.226951 4.936430 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603049 9.718218 9.743297 8.659608 7.392049 43 H 8.494832 9.710466 9.963997 9.061183 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082539 5.538382 6.120269 0.000000 35 H 9.980244 7.909669 7.018561 4.186002 0.000000 36 H 8.631218 6.871822 4.861303 3.973707 5.112440 37 H 6.624392 9.746582 9.767512 4.957662 7.475115 38 H 4.586959 11.773171 11.262451 6.851295 8.501658 39 H 2.673584 14.054984 13.153405 9.021975 9.904747 40 H 2.673909 13.227825 11.204160 8.587554 8.001027 41 H 4.600792 10.747722 8.889154 6.239837 6.156402 42 H 11.051658 5.193964 2.567905 4.797550 6.237048 43 H 11.325479 4.806537 3.519905 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612529 2.250507 0.000000 39 H 8.327206 4.698253 2.460649 0.000000 40 H 6.549921 6.332826 4.958746 4.300927 0.000000 41 H 4.134348 4.786133 4.295675 4.958126 2.483392 42 H 2.487266 7.485554 8.830562 10.684787 8.928124 43 H 3.236235 6.968636 8.521764 10.577337 9.503012 41 42 43 41 H 0.000000 42 H 6.577499 0.000000 43 H 7.124378 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270199 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7322850582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000077 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2845 1357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2308 1643. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000173 -0.000000185 -0.000000945 2 9 -0.000000248 0.000001126 0.000000382 3 9 -0.000000359 0.000001395 0.000000777 4 8 -0.000000025 0.000000906 -0.000000913 5 1 -0.000000085 0.000001322 -0.000001018 6 7 -0.000000412 0.000002746 -0.000000269 7 7 -0.000000224 0.000001997 -0.000000805 8 7 -0.000000237 0.000001814 -0.000000437 9 7 0.000000071 -0.000000692 0.000000061 10 7 0.000000489 -0.000003793 0.000000967 11 6 -0.000000335 0.000002599 -0.000000732 12 6 -0.000000322 0.000002205 -0.000000092 13 6 -0.000000150 0.000001176 -0.000000348 14 6 -0.000000079 0.000000890 -0.000000394 15 6 -0.000000189 0.000000865 0.000000126 16 6 -0.000000150 0.000000897 0.000000064 17 6 -0.000000234 0.000001083 0.000000487 18 6 -0.000000313 0.000000997 0.000001072 19 6 -0.000000281 0.000001127 0.000001166 20 6 -0.000000272 0.000001147 0.000000668 21 6 -0.000000049 0.000000302 -0.000000017 22 6 0.000000080 -0.000000231 -0.000000342 23 6 0.000000283 -0.000000840 -0.000000764 24 6 0.000000193 -0.000001084 -0.000000287 25 6 0.000000295 -0.000001666 -0.000000054 26 6 0.000000400 -0.000002086 -0.000000344 27 6 0.000000446 -0.000002670 -0.000000081 28 6 0.000000393 -0.000002781 0.000000451 29 6 0.000000270 -0.000002346 0.000000778 30 6 0.000000211 -0.000001834 0.000000537 31 6 0.000000454 -0.000003361 0.000000725 32 1 -0.000000345 0.000002903 -0.000000982 33 1 -0.000000393 0.000002121 0.000000247 34 1 -0.000000087 0.000000884 -0.000000382 35 1 -0.000000337 0.000000869 0.000001407 36 1 -0.000000058 0.000000197 0.000000223 37 1 0.000000331 -0.000001150 -0.000001095 38 1 0.000000444 -0.000002072 -0.000000758 39 1 0.000000549 -0.000003026 -0.000000302 40 1 0.000000217 -0.000002417 0.000001206 41 1 0.000000121 -0.000001430 0.000000752 42 1 -0.000000180 0.000001075 0.000000016 43 1 -0.000000056 0.000001019 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003793 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 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 27 28 51 53 119 121 126 DE= -4.41D-11 DEPred=-5.79D-11 R= 7.61D-01 Trust test= 7.61D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00060 0.00214 0.00277 0.00604 0.00832 Eigenvalues --- 0.01138 0.01543 0.01619 0.01700 0.01787 Eigenvalues --- 0.01820 0.01908 0.01967 0.02028 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02193 Eigenvalues --- 0.02201 0.02207 0.02246 0.02268 0.02347 Eigenvalues --- 0.02496 0.02572 0.02575 0.02620 0.03009 Eigenvalues --- 0.03070 0.03571 0.04855 0.05314 0.05702 Eigenvalues --- 0.05946 0.06075 0.06794 0.07065 0.07487 Eigenvalues --- 0.07839 0.08103 0.09161 0.10557 0.12224 Eigenvalues --- 0.12973 0.14255 0.15459 0.15815 0.15889 Eigenvalues --- 0.15974 0.15997 0.16006 0.16020 0.16106 Eigenvalues --- 0.16487 0.17040 0.18385 0.19398 0.21172 Eigenvalues --- 0.21979 0.22228 0.22835 0.23021 0.23832 Eigenvalues --- 0.24001 0.24326 0.24387 0.24784 0.24987 Eigenvalues --- 0.25375 0.25627 0.26062 0.27674 0.28780 Eigenvalues --- 0.29620 0.30436 0.31264 0.32036 0.32507 Eigenvalues --- 0.33046 0.33314 0.34368 0.34704 0.34885 Eigenvalues --- 0.35100 0.35123 0.35312 0.35356 0.35418 Eigenvalues --- 0.35446 0.35466 0.35576 0.35804 0.35970 Eigenvalues --- 0.36132 0.36485 0.38838 0.40213 0.42261 Eigenvalues --- 0.42529 0.44042 0.45525 0.45830 0.46361 Eigenvalues --- 0.46571 0.47836 0.48320 0.49243 0.49921 Eigenvalues --- 0.50498 0.51261 0.52016 0.52143 0.53423 Eigenvalues --- 0.55183 0.55467 0.56864 0.59076 0.60458 Eigenvalues --- 0.64301 0.67310 1.29764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.04394617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85978 0.14022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 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3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32337 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 -0.00000 0.00001 0.00001 -0.12655 D76 3.00201 0.00000 -0.00000 0.00001 0.00001 3.00202 D77 1.19188 0.00000 -0.00000 0.00001 0.00001 1.19188 D78 -1.96274 0.00000 -0.00000 0.00001 0.00001 -1.96273 D79 -2.74185 0.00000 -0.00000 0.00001 0.00001 -2.74185 D80 0.38672 0.00000 -0.00000 0.00001 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00000 0.00000 -3.12682 D84 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01768 0.00000 0.00001 0.00000 0.00001 -3.01766 D86 0.12481 0.00000 0.00001 0.00000 0.00001 0.12483 D87 0.13202 0.00000 0.00001 0.00000 0.00001 0.13204 D88 -3.00867 0.00000 0.00001 0.00000 0.00001 -3.00866 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01696 0.00000 0.00000 0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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=-2.734491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612465 5.315370 7.281418 2 9 0 -1.115666 7.945819 3.831350 3 9 0 3.888870 9.618382 3.864489 4 8 0 3.105082 5.629126 4.901134 5 1 0 3.257133 5.388173 3.965628 6 7 0 5.277074 7.434511 0.956572 7 7 0 4.369501 6.034439 2.467811 8 7 0 4.958080 7.079219 3.088889 9 7 0 2.047204 7.544765 8.477737 10 7 0 -0.367735 9.397631 15.460570 11 6 0 4.583844 6.293991 1.190475 12 6 0 5.490542 7.902961 2.173903 13 6 0 4.934245 7.174459 4.540280 14 6 0 3.530656 6.931660 5.060430 15 6 0 2.415902 8.011408 4.920371 16 6 0 1.057799 7.521394 4.582096 17 6 0 0.114243 8.377794 4.147372 18 6 0 0.348417 9.808793 4.259090 19 6 0 1.637513 10.186845 4.203003 20 6 0 2.661784 9.350706 4.358439 21 6 0 3.062548 7.583971 6.292786 22 6 0 2.279389 6.924845 7.358514 23 6 0 0.980490 5.534071 8.859929 24 6 0 1.311171 6.769200 9.346576 25 6 0 0.950134 7.317847 10.667415 26 6 0 0.332496 6.522198 11.641511 27 6 0 -0.010092 7.052462 12.875036 28 6 0 0.268347 8.396463 13.151360 29 6 0 0.890023 9.200423 12.189998 30 6 0 1.226928 8.659701 10.958134 31 6 0 -0.083998 8.951150 14.430563 32 1 0 4.227296 5.638192 0.409538 33 1 0 6.007583 8.813850 2.438683 34 1 0 0.825958 6.470194 4.700494 35 1 0 -0.477025 10.446124 4.570765 36 1 0 3.689887 8.376068 6.689436 37 1 0 0.405162 4.750915 9.331414 38 1 0 0.122625 5.476836 11.442813 39 1 0 -0.487260 6.433491 13.626307 40 1 0 1.103909 10.240056 12.411308 41 1 0 1.708132 9.272588 10.205372 42 1 0 5.317385 8.152107 4.821929 43 1 0 5.576959 6.395804 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701985 5.067638 4.278315 0.977931 0.000000 6 N 7.610769 7.028009 3.892606 4.851447 4.161980 7 N 5.593668 5.966546 3.876385 2.772020 1.974457 8 N 5.646379 6.180018 2.862186 2.969950 2.553728 9 N 2.567174 5.635025 5.382721 4.192954 5.145284 10 N 9.353319 11.743335 12.354615 11.737281 12.702327 11 C 6.847363 6.495165 4.322605 4.049417 3.206579 12 C 6.915332 6.811090 2.892421 4.277679 3.810846 13 C 4.690871 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915573 16 C 3.529949 2.338312 3.595453 2.806035 3.125337 17 C 4.630914 1.341323 3.983327 4.131398 4.341500 18 C 5.560857 2.407732 3.567461 5.047874 5.299870 19 C 5.762685 3.569359 2.346561 4.838796 5.070184 20 C 5.092034 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862825 3.273876 2.399984 3.205472 22 C 1.743887 5.000967 4.696145 2.898166 3.850846 23 C 1.714327 5.957936 7.077760 4.493882 5.399867 24 C 2.543477 6.139356 6.694450 4.927458 5.886306 25 C 3.989182 7.168937 7.759410 6.383226 7.345735 26 C 4.701613 8.069850 9.094846 7.342853 8.292086 27 C 6.077725 9.154705 10.147700 8.678323 9.634426 28 C 6.764318 9.432982 10.042273 9.152673 10.117327 29 C 6.301565 8.686992 8.859000 8.413571 9.368923 30 C 4.985120 7.535809 7.637068 7.028448 7.982465 31 C 8.197997 10.696651 11.307997 10.583765 11.548714 32 H 7.359640 6.751384 5.281395 4.629675 3.694524 33 H 7.416772 7.309834 2.677524 4.962927 4.650999 34 H 2.934857 2.588973 4.471177 2.437633 2.760690 35 H 6.167516 2.684422 4.499447 6.011996 6.316090 36 H 3.746198 5.607772 3.092453 3.329521 4.066192 37 H 2.445133 6.539956 8.106524 5.261958 6.109950 38 H 4.422997 8.097136 9.421678 7.191092 8.108101 39 H 6.776183 9.930922 11.161861 9.469983 10.413544 40 H 7.129301 9.154546 9.010584 9.037039 9.975302 41 H 4.921202 7.096641 6.714313 6.584924 7.511490 42 H 5.274713 6.512139 2.259935 3.356485 3.552072 43 H 4.719455 6.961879 3.799332 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617655 6.142443 0.000000 10 N 15.687055 14.232507 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488261 2.868857 2.438500 3.775515 11.377231 15 C 4.922482 3.706752 3.268940 3.606736 10.989360 16 C 5.563655 4.201024 4.199687 4.019390 11.130751 17 C 6.142135 5.139986 5.125372 4.814804 11.369293 18 C 6.390266 5.798581 5.483515 5.080225 11.231878 19 C 5.600095 5.264706 4.682387 5.042002 11.461967 20 C 4.699388 4.181913 3.470501 4.539575 11.508149 21 C 5.779416 4.328927 3.756696 2.409662 9.955123 22 C 7.087365 5.392621 5.042708 1.300336 8.874979 23 C 9.194311 7.252236 7.177297 2.307995 7.766162 24 C 9.303935 7.563774 7.249462 1.377726 6.863548 25 C 10.631863 8.976230 8.576399 2.459623 5.388563 26 C 11.808857 10.034545 9.739283 3.741033 4.831527 27 C 13.044151 11.336998 10.975067 4.879658 3.508947 28 C 13.218379 11.684897 11.179536 5.072718 2.596034 29 C 12.188295 10.800516 10.192094 4.226246 3.509628 30 C 10.859835 9.426205 8.851238 2.840475 4.833159 31 C 14.580457 13.093826 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895701 4.210873 4.476897 4.112629 11.214902 35 H 7.432487 6.882891 6.562954 5.482157 10.940710 36 H 6.022577 4.875164 4.031634 2.566611 9.718059 37 H 10.053616 8.029475 8.069645 3.351218 7.730193 38 H 11.847451 9.944724 9.784544 4.095365 5.635198 39 H 13.955350 12.176182 11.878799 5.845187 3.487826 40 H 12.509891 11.279381 10.571330 4.860800 3.489042 41 H 10.082469 8.799906 8.125106 2.466792 5.651722 42 H 3.931610 3.305279 2.069690 4.942457 12.126525 43 H 4.146897 2.792819 2.085987 5.114033 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621687 1.516433 0.000000 15 C 4.643450 4.124107 2.680859 1.558252 0.000000 16 C 5.044066 5.059070 3.892164 2.586815 1.482898 17 C 5.750027 5.746707 4.983454 3.820583 2.455484 18 C 6.301514 5.866997 5.296093 4.364250 2.818222 19 C 5.736768 4.917236 4.478466 3.862046 2.419304 20 C 4.803521 3.856168 3.151696 2.664490 1.473072 21 C 5.478318 4.791879 2.596580 1.470828 1.576190 22 C 6.614620 6.176439 3.879820 2.616659 2.672788 23 C 8.507771 8.405661 6.081317 4.784641 4.870084 24 C 8.801034 8.378532 6.032527 4.829447 4.728087 25 C 10.201202 9.648700 7.309958 6.184377 5.971433 26 C 11.284954 10.869569 8.486991 7.328473 7.192499 27 C 12.578096 12.062112 9.691723 8.580184 8.371482 28 C 12.888237 12.166323 9.869882 8.845985 8.515247 29 C 11.961654 11.098213 8.886982 7.934165 7.522602 30 C 10.595878 9.793557 7.559033 6.563246 6.187772 31 C 14.288078 13.505550 11.231967 10.244191 9.878074 32 H 1.080307 3.136551 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873389 4.068337 4.438791 34 H 5.145191 5.494982 4.171292 2.767290 2.225221 35 H 7.367426 6.915524 6.323492 5.352824 3.797247 36 H 5.947502 4.884284 2.758834 2.182964 2.210341 37 H 9.279944 9.328796 7.024324 5.724130 5.842190 38 H 11.210739 10.982409 8.583622 7.380109 7.363792 39 H 13.430767 13.001962 10.606491 9.474496 9.311901 40 H 12.393082 11.380203 9.274828 8.418432 7.924792 41 H 9.920188 8.982594 6.848592 5.939021 5.479302 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877044 23 C 4.717551 5.571834 6.311931 6.615659 6.136518 24 C 4.830142 5.572427 6.004043 6.184104 5.776663 25 C 6.089675 6.658316 6.901703 7.105791 6.845833 26 C 7.166576 7.723535 8.080971 8.394290 8.152863 27 C 8.374553 8.828595 9.053199 9.367129 9.217009 28 C 8.649929 9.005326 9.004085 9.227847 9.162672 29 C 7.792783 8.121724 7.972626 8.082318 8.030880 30 C 6.479059 6.906810 6.853421 6.937762 6.789129 31 C 10.016996 10.301070 10.216721 10.444784 10.447326 32 H 5.567980 6.196292 6.874494 6.464333 5.641579 33 H 5.546622 6.151522 6.027434 4.908712 3.894618 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536923 6.333496 7.163366 7.574207 7.140090 38 H 7.219711 7.851057 8.391824 8.768918 8.464192 39 H 9.239508 9.694965 9.991785 10.363445 10.213716 40 H 8.287932 8.528781 8.198501 8.225803 8.250250 41 H 5.925441 6.327757 6.123284 6.072008 5.924709 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489214 5.518318 4.953754 3.764739 2.421975 30 C 5.127589 4.132150 3.772633 2.485600 1.400608 31 C 8.831384 7.726926 6.621293 5.705639 4.230648 32 H 6.305181 7.330626 9.053270 9.468560 10.898857 33 H 5.003992 6.455424 8.789824 8.599760 9.773835 34 H 2.962807 3.063370 4.266275 4.680910 6.028108 35 H 4.866811 5.269608 6.682031 6.286954 6.999432 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293326 4.840441 2.722224 2.734420 2.162253 39 H 8.228322 6.868844 5.067703 4.654369 3.406352 40 H 6.951789 6.156550 5.896933 4.634909 3.406481 41 H 4.471488 3.734011 4.039330 2.676202 2.146871 42 H 2.751452 4.143652 6.478288 6.199566 7.344289 43 H 3.083855 4.111743 6.089260 6.130082 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624807 12.751711 11.375615 33 H 11.052164 12.175071 12.160365 11.019392 9.770336 34 H 6.958730 8.237788 8.685538 7.971884 6.641745 35 H 8.126990 8.983089 8.853434 7.840492 6.847865 36 H 6.263541 7.328261 7.311894 6.226956 4.936435 37 H 2.911919 4.245799 5.282113 5.310811 4.312786 38 H 1.084578 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603047 9.718218 9.743301 8.659616 7.392057 43 H 8.494831 9.710468 9.964005 9.061196 7.747573 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082530 5.538378 6.120274 0.000000 35 H 9.980232 7.909656 7.018563 4.186002 0.000000 36 H 8.631220 6.871820 4.861304 3.973706 5.112441 37 H 6.624392 9.746581 9.767512 4.957662 7.475121 38 H 4.586960 11.773170 11.262449 6.851300 8.501674 39 H 2.673584 14.054983 13.153404 9.021975 9.904755 40 H 2.673909 13.227819 11.204166 8.587536 8.000996 41 H 4.600792 10.747716 8.889161 6.239818 6.156371 42 H 11.051663 5.193964 2.567905 4.797551 6.237049 43 H 11.325487 4.806538 3.519903 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612526 2.250510 0.000000 39 H 8.327205 4.698254 2.460649 0.000000 40 H 6.549927 6.332824 4.958746 4.300927 0.000000 41 H 4.134357 4.786131 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830556 10.684785 8.928135 43 H 3.236238 6.968636 8.521758 10.577336 9.503029 41 42 43 41 H 0.000000 42 H 6.577511 0.000000 43 H 7.124396 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325657040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000003 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000158 -0.000000175 -0.000000900 2 9 -0.000000213 0.000001136 0.000000388 3 9 -0.000000314 0.000001412 0.000000733 4 8 -0.000000029 0.000000945 -0.000000873 5 1 -0.000000067 0.000001316 -0.000001043 6 7 -0.000000422 0.000002713 -0.000000288 7 7 -0.000000176 0.000002055 -0.000000848 8 7 -0.000000233 0.000001776 -0.000000387 9 7 0.000000156 -0.000000663 -0.000000106 10 7 0.000000502 -0.000003813 0.000000956 11 6 -0.000000313 0.000002540 -0.000000726 12 6 -0.000000400 0.000002245 -0.000000089 13 6 -0.000000133 0.000001177 -0.000000391 14 6 -0.000000130 0.000000832 -0.000000358 15 6 -0.000000139 0.000000856 0.000000195 16 6 -0.000000178 0.000000956 0.000000031 17 6 -0.000000237 0.000001068 0.000000465 18 6 -0.000000323 0.000001015 0.000001089 19 6 -0.000000413 0.000001157 0.000001132 20 6 -0.000000240 0.000001097 0.000000759 21 6 -0.000000033 0.000000327 -0.000000085 22 6 0.000000042 -0.000000145 -0.000000268 23 6 0.000000220 -0.000000966 -0.000000833 24 6 0.000000237 -0.000001118 -0.000000303 25 6 0.000000274 -0.000001677 -0.000000026 26 6 0.000000326 -0.000002156 -0.000000254 27 6 0.000000447 -0.000002558 -0.000000068 28 6 0.000000380 -0.000002750 0.000000556 29 6 0.000000251 -0.000002411 0.000000897 30 6 0.000000253 -0.000001712 0.000000555 31 6 0.000000485 -0.000003406 0.000000558 32 1 -0.000000330 0.000002891 -0.000000985 33 1 -0.000000383 0.000002153 0.000000259 34 1 -0.000000086 0.000000862 -0.000000386 35 1 -0.000000311 0.000000838 0.000001400 36 1 -0.000000058 0.000000168 0.000000235 37 1 0.000000327 -0.000001137 -0.000001083 38 1 0.000000400 -0.000002056 -0.000000788 39 1 0.000000506 -0.000003016 -0.000000350 40 1 0.000000274 -0.000002440 0.000001204 41 1 0.000000175 -0.000001447 0.000000747 42 1 -0.000000174 0.000001074 0.000000027 43 1 -0.000000076 0.000001035 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003813 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 0.000000233 RMS 0.000000053 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 28 51 53 119 121 127 DE= -2.27D-11 DEPred=-2.73D-12 R= 8.32D+00 Trust test= 8.32D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00057 0.00197 0.00285 0.00594 0.00826 Eigenvalues --- 0.01104 0.01543 0.01636 0.01701 0.01805 Eigenvalues --- 0.01819 0.01906 0.01966 0.02018 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02187 0.02197 Eigenvalues --- 0.02206 0.02207 0.02246 0.02268 0.02348 Eigenvalues --- 0.02497 0.02564 0.02583 0.02616 0.03004 Eigenvalues --- 0.03083 0.03537 0.04828 0.05312 0.05709 Eigenvalues --- 0.06010 0.06134 0.06798 0.07010 0.07495 Eigenvalues --- 0.07847 0.08106 0.09157 0.10635 0.12312 Eigenvalues --- 0.12985 0.14216 0.15402 0.15774 0.15889 Eigenvalues --- 0.15973 0.15997 0.16006 0.16021 0.16102 Eigenvalues --- 0.16475 0.17138 0.18377 0.19392 0.21179 Eigenvalues --- 0.21950 0.22223 0.22687 0.22970 0.23832 Eigenvalues --- 0.23989 0.24327 0.24352 0.24785 0.24987 Eigenvalues --- 0.25376 0.25589 0.26074 0.27646 0.28925 Eigenvalues --- 0.29273 0.29881 0.31095 0.31804 0.32090 Eigenvalues --- 0.32617 0.33313 0.34353 0.34718 0.34867 Eigenvalues --- 0.35077 0.35121 0.35310 0.35357 0.35419 Eigenvalues --- 0.35451 0.35463 0.35570 0.35798 0.35969 Eigenvalues --- 0.36111 0.36256 0.39136 0.40178 0.42193 Eigenvalues --- 0.42531 0.43421 0.45424 0.45791 0.46366 Eigenvalues --- 0.46515 0.47859 0.48230 0.49173 0.49642 Eigenvalues --- 0.50569 0.51555 0.52090 0.52270 0.53946 Eigenvalues --- 0.55432 0.55986 0.56823 0.59363 0.60331 Eigenvalues --- 0.64306 0.67180 1.29579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.05375182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14437 0.85563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64576 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 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0.00000 0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 -0.00001 0.00000 -0.00000 -0.12656 D76 3.00202 -0.00000 -0.00001 0.00000 -0.00000 3.00202 D77 1.19188 -0.00000 -0.00001 0.00000 -0.00000 1.19188 D78 -1.96273 -0.00000 -0.00000 0.00000 -0.00000 -1.96273 D79 -2.74185 -0.00000 -0.00000 0.00000 -0.00000 -2.74185 D80 0.38673 -0.00000 -0.00000 0.00000 -0.00000 0.38672 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 -0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 -0.00000 -0.00000 -0.00000 -3.12682 D84 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D85 -3.01766 -0.00000 -0.00001 -0.00000 -0.00001 -3.01768 D86 0.12483 -0.00000 -0.00001 -0.00000 -0.00001 0.12481 D87 0.13204 -0.00000 -0.00001 -0.00000 -0.00001 0.13203 D88 -3.00866 -0.00000 -0.00001 -0.00000 -0.00001 -3.00867 D89 -3.13357 0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01696 -0.00000 -0.00000 0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.218335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612466 5.315370 7.281418 2 9 0 -1.115667 7.945812 3.831348 3 9 0 3.888866 9.618384 3.864488 4 8 0 3.105084 5.629127 4.901135 5 1 0 3.257138 5.388173 3.965630 6 7 0 5.277073 7.434512 0.956572 7 7 0 4.369507 6.034438 2.467813 8 7 0 4.958080 7.079221 3.088890 9 7 0 2.047204 7.544766 8.477737 10 7 0 -0.367732 9.397631 15.460572 11 6 0 4.583848 6.293990 1.190476 12 6 0 5.490539 7.902964 2.173903 13 6 0 4.934245 7.174463 4.540280 14 6 0 3.530656 6.931662 5.060430 15 6 0 2.415900 8.011408 4.920370 16 6 0 1.057799 7.521392 4.582095 17 6 0 0.114241 8.377789 4.147370 18 6 0 0.348412 9.808788 4.259088 19 6 0 1.637508 10.186843 4.203002 20 6 0 2.661781 9.350705 4.358438 21 6 0 3.062547 7.583973 6.292786 22 6 0 2.279389 6.924846 7.358514 23 6 0 0.980491 5.534071 8.859929 24 6 0 1.311171 6.769200 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332485 6.522202 11.641507 27 6 0 -0.010103 7.052466 12.875032 28 6 0 0.268349 8.396463 13.151360 29 6 0 0.890037 9.200419 12.190004 30 6 0 1.226941 8.659697 10.958139 31 6 0 -0.083995 8.951150 14.430564 32 1 0 4.227303 5.638187 0.409540 33 1 0 6.007576 8.813856 2.438682 34 1 0 0.825959 6.470191 4.700493 35 1 0 -0.477031 10.446118 4.570762 36 1 0 3.689884 8.376071 6.689436 37 1 0 0.405164 4.750915 9.331414 38 1 0 0.122602 5.476843 11.442805 39 1 0 -0.487281 6.433498 13.626299 40 1 0 1.103932 10.240049 12.411318 41 1 0 1.708154 9.272581 10.205381 42 1 0 5.317383 8.152112 4.821928 43 1 0 5.576960 6.395809 4.960060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701986 5.067639 4.278316 0.977931 0.000000 6 N 7.610768 7.028008 3.892607 4.851446 4.161979 7 N 5.593669 5.966549 3.876388 2.772021 1.974456 8 N 5.646379 6.180018 2.862187 2.969950 2.553727 9 N 2.567174 5.635026 5.382721 4.192954 5.145284 10 N 9.353319 11.743339 12.354615 11.737281 12.702327 11 C 6.847363 6.495167 4.322607 4.049417 3.206578 12 C 6.915331 6.811088 2.892420 4.277678 3.810845 13 C 4.690872 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672693 3.696247 2.422166 2.480042 2.915574 16 C 3.529948 2.338312 3.595453 2.806034 3.125339 17 C 4.630912 1.341323 3.983327 4.131398 4.341501 18 C 5.560856 2.407732 3.567461 5.047874 5.299871 19 C 5.762684 3.569359 2.346562 4.838796 5.070185 20 C 5.092033 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000967 4.696145 2.898167 3.850846 23 C 1.714327 5.957935 7.077760 4.493882 5.399867 24 C 2.543477 6.139357 6.694450 4.927458 5.886307 25 C 3.989182 7.168939 7.759410 6.383226 7.345736 26 C 4.701613 8.069844 9.094846 7.342854 8.292087 27 C 6.077725 9.154701 10.147699 8.678324 9.634426 28 C 6.764318 9.432985 10.042273 9.152673 10.117327 29 C 6.301565 8.687002 8.859001 8.413571 9.368923 30 C 4.985121 7.535821 7.637069 7.028448 7.982465 31 C 8.197997 10.696655 11.307997 10.583765 11.548715 32 H 7.359640 6.751387 5.281398 4.629674 3.694523 33 H 7.416771 7.309829 2.677521 4.962926 4.650998 34 H 2.934856 2.588973 4.471177 2.437633 2.760691 35 H 6.167514 2.684422 4.499447 6.011996 6.316091 36 H 3.746198 5.607772 3.092453 3.329521 4.066193 37 H 2.445132 6.539956 8.106524 5.261958 6.109951 38 H 4.422997 8.097122 9.421677 7.191094 8.108102 39 H 6.776183 9.930913 11.161861 9.469984 10.413545 40 H 7.129301 9.154563 9.010584 9.037038 9.975301 41 H 4.921203 7.096659 6.714314 6.584922 7.511490 42 H 5.274714 6.512138 2.259935 3.356485 3.552072 43 H 4.719456 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142443 0.000000 10 N 15.687054 14.232508 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420323 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896498 12.341239 14 C 4.488261 2.868858 2.438500 3.775515 11.377230 15 C 4.922481 3.706754 3.268941 3.606737 10.989361 16 C 5.563653 4.201027 4.199687 4.019391 11.130753 17 C 6.142133 5.139990 5.125372 4.814806 11.369296 18 C 6.390266 5.798585 5.483515 5.080226 11.231881 19 C 5.600095 5.264709 4.682388 5.042002 11.461968 20 C 4.699388 4.181916 3.470502 4.539576 11.508150 21 C 5.779415 4.328928 3.756696 2.409662 9.955123 22 C 7.087364 5.392622 5.042708 1.300336 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303935 7.563774 7.249462 1.377726 6.863548 25 C 10.631862 8.976231 8.576399 2.459623 5.388563 26 C 11.808857 10.034546 9.739284 3.741034 4.831527 27 C 13.044151 11.337000 10.975068 4.879658 3.508947 28 C 13.218379 11.684898 11.179536 5.072718 2.596034 29 C 12.188294 10.800516 10.192092 4.226245 3.509628 30 C 10.859834 9.426205 8.851237 2.840475 4.833159 31 C 14.580456 13.093827 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895700 4.210875 4.476897 4.112630 11.214905 35 H 7.432486 6.882895 6.562954 5.482159 10.940714 36 H 6.022577 4.875165 4.031634 2.566610 9.718058 37 H 10.053615 8.029475 8.069645 3.351218 7.730194 38 H 11.847452 9.944727 9.784547 4.095366 5.635198 39 H 13.955350 12.176184 11.878801 5.845188 3.487826 40 H 12.509890 11.279381 10.571327 4.860799 3.489042 41 H 10.082468 8.799906 8.125103 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126524 43 H 4.146897 2.792818 2.085987 5.114033 12.434268 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621686 1.516433 0.000000 15 C 4.643451 4.124106 2.680859 1.558252 0.000000 16 C 5.044068 5.059068 3.892164 2.586814 1.482898 17 C 5.750029 5.746704 4.983453 3.820583 2.455484 18 C 6.301516 5.866995 5.296093 4.364250 2.818222 19 C 5.736771 4.917234 4.478467 3.862046 2.419304 20 C 4.803524 3.856167 3.151696 2.664490 1.473072 21 C 5.478319 4.791878 2.596580 1.470828 1.576190 22 C 6.614620 6.176438 3.879820 2.616659 2.672788 23 C 8.507771 8.405660 6.081317 4.784641 4.870084 24 C 8.801035 8.378531 6.032527 4.829447 4.728087 25 C 10.201203 9.648699 7.309957 6.184377 5.971434 26 C 11.284955 10.869570 8.486993 7.328474 7.192498 27 C 12.578096 12.062113 9.691725 8.580184 8.371481 28 C 12.888238 12.166322 9.869882 8.845984 8.515247 29 C 11.961655 11.098211 8.886978 7.934164 7.522604 30 C 10.595878 9.793555 7.559030 6.563245 6.187775 31 C 14.288078 13.505549 11.231966 10.244191 9.878075 32 H 1.080307 3.136552 4.463511 4.877415 5.409339 33 H 3.151943 1.080351 2.873389 4.068335 4.438788 34 H 5.145192 5.494979 4.171292 2.767290 2.225221 35 H 7.367428 6.915522 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758834 2.182964 2.210341 37 H 9.279944 9.328796 7.024324 5.724130 5.842190 38 H 11.210740 10.982411 8.583628 7.380111 7.363789 39 H 13.430767 13.001963 10.606494 9.474497 9.311899 40 H 12.393082 11.380200 9.274823 8.418430 7.924796 41 H 9.920189 8.982591 6.848586 5.939019 5.479307 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877044 23 C 4.717550 5.571833 6.311930 6.615658 6.136518 24 C 4.830142 5.572427 6.004044 6.184104 5.776663 25 C 6.089676 6.658317 6.901704 7.105791 6.845834 26 C 7.166572 7.723530 8.080966 8.394286 8.152861 27 C 8.374551 8.828591 9.053194 9.367126 9.217007 28 C 8.649930 9.005328 9.004087 9.227848 9.162673 29 C 7.792789 8.121732 7.972634 8.082323 8.030883 30 C 6.479066 6.906819 6.853431 6.937768 6.789132 31 C 10.016998 10.301073 10.216724 10.444785 10.447327 32 H 5.567983 6.196295 6.874498 6.464338 5.641582 33 H 5.546618 6.151517 6.027429 4.908707 3.894614 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536923 6.333496 7.163365 7.574207 7.140090 38 H 7.219703 7.851046 8.391813 8.768911 8.464189 39 H 9.239503 9.694957 9.991778 10.363439 10.213713 40 H 8.287941 8.528794 8.198515 8.225812 8.250254 41 H 5.925452 6.327773 6.123301 6.072020 5.924715 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721926 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772633 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330627 9.053270 9.468561 10.898858 33 H 5.003991 6.455423 8.789823 8.599759 9.773833 34 H 2.962808 3.063371 4.266275 4.680911 6.028109 35 H 4.866811 5.269608 6.682030 6.286954 6.999433 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868844 5.067703 4.654369 3.406352 40 H 6.951788 6.156550 5.896934 4.634909 3.406481 41 H 4.471486 3.734010 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199566 7.344289 43 H 3.083855 4.111743 6.089260 6.130082 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624808 12.751713 11.375616 33 H 11.052164 12.175071 12.160363 11.019388 9.770332 34 H 6.958728 8.237786 8.685540 7.971890 6.641751 35 H 8.126984 8.983083 8.853437 7.840503 6.847876 36 H 6.263543 7.328262 7.311893 6.226953 4.936432 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084578 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603050 9.718220 9.743300 8.659612 7.392053 43 H 8.494835 9.710471 9.964003 9.061190 7.747568 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082532 5.538380 6.120270 0.000000 35 H 9.980235 7.909660 7.018559 4.186002 0.000000 36 H 8.631219 6.871821 4.861303 3.973706 5.112441 37 H 6.624392 9.746581 9.767511 4.957662 7.475120 38 H 4.586959 11.773170 11.262451 6.851293 8.501660 39 H 2.673584 14.054983 13.153405 9.021971 9.904746 40 H 2.673909 13.227821 11.204161 8.587544 8.001014 41 H 4.600792 10.747718 8.889155 6.239828 6.156391 42 H 11.051662 5.193964 2.567905 4.797551 6.237049 43 H 11.325485 4.806537 3.519905 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612529 2.250507 0.000000 39 H 8.327207 4.698253 2.460649 0.000000 40 H 6.549923 6.332826 4.958746 4.300927 0.000000 41 H 4.134351 4.786133 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830562 10.684789 8.928129 43 H 3.236237 6.968636 8.521766 10.577341 9.503020 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124386 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325096235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000007 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3018 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2870 574. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000161 -0.000000208 -0.000000916 2 9 -0.000000219 0.000001139 0.000000389 3 9 -0.000000311 0.000001399 0.000000738 4 8 -0.000000026 0.000000906 -0.000000902 5 1 -0.000000083 0.000001330 -0.000001008 6 7 -0.000000403 0.000002726 -0.000000318 7 7 -0.000000235 0.000002062 -0.000000828 8 7 -0.000000230 0.000001769 -0.000000401 9 7 0.000000109 -0.000000648 -0.000000058 10 7 0.000000487 -0.000003803 0.000000941 11 6 -0.000000331 0.000002588 -0.000000707 12 6 -0.000000351 0.000002199 -0.000000097 13 6 -0.000000121 0.000001177 -0.000000380 14 6 -0.000000113 0.000000856 -0.000000365 15 6 -0.000000129 0.000000865 0.000000162 16 6 -0.000000162 0.000000950 0.000000042 17 6 -0.000000258 0.000001063 0.000000472 18 6 -0.000000309 0.000001035 0.000001090 19 6 -0.000000373 0.000001149 0.000001140 20 6 -0.000000289 0.000001104 0.000000742 21 6 -0.000000030 0.000000319 -0.000000086 22 6 0.000000057 -0.000000160 -0.000000264 23 6 0.000000237 -0.000000949 -0.000000813 24 6 0.000000245 -0.000001099 -0.000000303 25 6 0.000000270 -0.000001680 -0.000000020 26 6 0.000000406 -0.000002168 -0.000000307 27 6 0.000000461 -0.000002703 -0.000000066 28 6 0.000000385 -0.000002773 0.000000486 29 6 0.000000258 -0.000002306 0.000000772 30 6 0.000000210 -0.000001755 0.000000507 31 6 0.000000450 -0.000003347 0.000000750 32 1 -0.000000350 0.000002905 -0.000000976 33 1 -0.000000366 0.000002137 0.000000263 34 1 -0.000000088 0.000000862 -0.000000383 35 1 -0.000000318 0.000000836 0.000001401 36 1 -0.000000058 0.000000167 0.000000233 37 1 0.000000335 -0.000001130 -0.000001093 38 1 0.000000455 -0.000002051 -0.000000753 39 1 0.000000547 -0.000003031 -0.000000306 40 1 0.000000217 -0.000002408 0.000001200 41 1 0.000000121 -0.000001433 0.000000747 42 1 -0.000000179 0.000001070 0.000000023 43 1 -0.000000078 0.000001039 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003803 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 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 51 53 119 121 128 DE= 1.55D-11 DEPred=-1.22D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00210 0.00291 0.00621 0.00849 Eigenvalues --- 0.01139 0.01541 0.01612 0.01701 0.01780 Eigenvalues --- 0.01821 0.01909 0.01967 0.02031 0.02090 Eigenvalues --- 0.02109 0.02143 0.02154 0.02184 0.02189 Eigenvalues --- 0.02200 0.02206 0.02247 0.02270 0.02348 Eigenvalues --- 0.02493 0.02567 0.02575 0.02616 0.03008 Eigenvalues --- 0.03057 0.03572 0.04854 0.05326 0.05711 Eigenvalues --- 0.05914 0.06061 0.06792 0.07096 0.07482 Eigenvalues --- 0.07840 0.08120 0.09166 0.10458 0.12201 Eigenvalues --- 0.12957 0.14279 0.15468 0.15807 0.15890 Eigenvalues --- 0.15975 0.15997 0.16006 0.16021 0.16106 Eigenvalues --- 0.16480 0.17003 0.18386 0.19412 0.21167 Eigenvalues --- 0.21980 0.22227 0.22833 0.23038 0.23811 Eigenvalues --- 0.24001 0.24333 0.24390 0.24783 0.24986 Eigenvalues --- 0.25377 0.25623 0.26056 0.27654 0.28707 Eigenvalues --- 0.29633 0.30527 0.31313 0.32013 0.32519 Eigenvalues --- 0.33198 0.33320 0.34375 0.34697 0.34899 Eigenvalues --- 0.35102 0.35131 0.35310 0.35355 0.35416 Eigenvalues --- 0.35443 0.35463 0.35582 0.35805 0.35971 Eigenvalues --- 0.36132 0.36508 0.38677 0.40216 0.42261 Eigenvalues --- 0.42527 0.43970 0.45500 0.45820 0.46365 Eigenvalues --- 0.46579 0.47820 0.48320 0.49297 0.49913 Eigenvalues --- 0.50350 0.51068 0.51958 0.52157 0.53263 Eigenvalues --- 0.55071 0.55494 0.56879 0.59027 0.60492 Eigenvalues --- 0.64303 0.67510 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.34781209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66727 0.33273 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 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 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D55 -2.46939 0.00000 -0.00000 0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 -0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32337 0.00000 0.00000 -0.00000 -0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 0.00000 0.00000 0.00000 3.00202 D77 1.19188 0.00000 0.00000 0.00000 0.00000 1.19188 D78 -1.96273 0.00000 0.00000 0.00000 0.00000 -1.96273 D79 -2.74185 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38672 0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01768 0.00000 0.00000 -0.00000 0.00000 -3.01767 D86 0.12481 0.00000 0.00000 0.00000 0.00000 0.12482 D87 0.13203 0.00000 0.00000 0.00000 0.00000 0.13203 D88 -3.00867 0.00000 0.00000 0.00000 0.00000 -3.00867 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01696 0.00000 0.00000 -0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-3.405512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612470 5.315368 7.281420 2 9 0 -1.115666 7.945816 3.831353 3 9 0 3.888869 9.618383 3.864489 4 8 0 3.105083 5.629126 4.901134 5 1 0 3.257135 5.388173 3.965628 6 7 0 5.277071 7.434512 0.956570 7 7 0 4.369501 6.034440 2.467810 8 7 0 4.958079 7.079220 3.088888 9 7 0 2.047205 7.544765 8.477737 10 7 0 -0.367738 9.397633 15.460568 11 6 0 4.583843 6.293992 1.190474 12 6 0 5.490540 7.902963 2.173902 13 6 0 4.934245 7.174461 4.540279 14 6 0 3.530657 6.931660 5.060430 15 6 0 2.415902 8.011408 4.920372 16 6 0 1.057800 7.521393 4.582097 17 6 0 0.114242 8.377792 4.147374 18 6 0 0.348415 9.808791 4.259093 19 6 0 1.637512 10.186844 4.203005 20 6 0 2.661783 9.350705 4.358440 21 6 0 3.062549 7.583971 6.292786 22 6 0 2.279391 6.924844 7.358514 23 6 0 0.980494 5.534069 8.859930 24 6 0 1.311173 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332489 6.522200 11.641508 27 6 0 -0.010100 7.052465 12.875032 28 6 0 0.268346 8.396464 13.151358 29 6 0 0.890029 9.200421 12.190000 30 6 0 1.226935 8.659699 10.958136 31 6 0 -0.084000 8.951152 14.430561 32 1 0 4.227295 5.638192 0.409537 33 1 0 6.007580 8.813852 2.438681 34 1 0 0.825959 6.470192 4.700495 35 1 0 -0.477027 10.446121 4.570768 36 1 0 3.689888 8.376068 6.689436 37 1 0 0.405167 4.750913 9.331416 38 1 0 0.122612 5.476839 11.442809 39 1 0 -0.487274 6.433496 13.626302 40 1 0 1.103920 10.240053 12.411312 41 1 0 1.708144 9.272584 10.205376 42 1 0 5.317385 8.152109 4.821928 43 1 0 5.576960 6.395806 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701986 5.067638 4.278316 0.977931 0.000000 6 N 7.610769 7.028008 3.892606 4.851447 4.161980 7 N 5.593668 5.966546 3.876385 2.772020 1.974456 8 N 5.646379 6.180018 2.862187 2.969950 2.553727 9 N 2.567174 5.635023 5.382720 4.192955 5.145284 10 N 9.353319 11.743330 12.354614 11.737281 12.702327 11 C 6.847364 6.495165 4.322605 4.049417 3.206578 12 C 6.915332 6.811089 2.892421 4.277678 3.810846 13 C 4.690871 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915573 16 C 3.529951 2.338312 3.595453 2.806035 3.125338 17 C 4.630915 1.341323 3.983327 4.131398 4.341500 18 C 5.560858 2.407732 3.567461 5.047874 5.299870 19 C 5.762686 3.569359 2.346562 4.838796 5.070184 20 C 5.092035 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205472 22 C 1.743887 5.000966 4.696145 2.898167 3.850846 23 C 1.714327 5.957935 7.077760 4.493882 5.399867 24 C 2.543477 6.139354 6.694449 4.927458 5.886307 25 C 3.989182 7.168935 7.759409 6.383226 7.345736 26 C 4.701613 8.069843 9.094845 7.342854 8.292087 27 C 6.077725 9.154698 10.147698 8.678324 9.634426 28 C 6.764318 9.432978 10.042271 9.152674 10.117327 29 C 6.301565 8.686992 8.858999 8.413571 9.368923 30 C 4.985121 7.535811 7.637067 7.028448 7.982465 31 C 8.197997 10.696646 11.307995 10.583765 11.548715 32 H 7.359640 6.751384 5.281396 4.629674 3.694524 33 H 7.416772 7.309833 2.677524 4.962927 4.650999 34 H 2.934858 2.588973 4.471177 2.437633 2.760690 35 H 6.167517 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092453 3.329521 4.066192 37 H 2.445132 6.539957 8.106524 5.261958 6.109951 38 H 4.422997 8.097125 9.421677 7.191094 8.108102 39 H 6.776183 9.930912 11.161860 9.469984 10.413545 40 H 7.129301 9.154549 9.010582 9.037039 9.975301 41 H 4.921202 7.096647 6.714312 6.584923 7.511489 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719454 6.961878 3.799332 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617655 6.142444 0.000000 10 N 15.687054 14.232507 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896499 12.341241 14 C 4.488261 2.868857 2.438500 3.775515 11.377231 15 C 4.922481 3.706752 3.268940 3.606736 10.989359 16 C 5.563654 4.201025 4.199687 4.019388 11.130748 17 C 6.142134 5.139987 5.125372 4.814803 11.369289 18 C 6.390266 5.798582 5.483515 5.080223 11.231873 19 C 5.600095 5.264706 4.682388 5.042000 11.461963 20 C 4.699388 4.181914 3.470502 4.539574 11.508146 21 C 5.779416 4.328927 3.756696 2.409662 9.955123 22 C 7.087364 5.392621 5.042708 1.300336 8.874979 23 C 9.194311 7.252236 7.177297 2.307995 7.766162 24 C 9.303935 7.563774 7.249462 1.377726 6.863548 25 C 10.631862 8.976231 8.576399 2.459623 5.388563 26 C 11.808857 10.034546 9.739284 3.741034 4.831527 27 C 13.044151 11.336999 10.975069 4.879658 3.508947 28 C 13.218379 11.684898 11.179536 5.072718 2.596034 29 C 12.188294 10.800516 10.192093 4.226245 3.509628 30 C 10.859834 9.426205 8.851238 2.840475 4.833159 31 C 14.580456 13.093826 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179656 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895701 4.210873 4.476897 4.112627 11.214900 35 H 7.432486 6.882892 6.562954 5.482155 10.940705 36 H 6.022577 4.875164 4.031634 2.566611 9.718059 37 H 10.053616 8.029475 8.069645 3.351218 7.730194 38 H 11.847452 9.944726 9.784546 4.095366 5.635198 39 H 13.955351 12.176184 11.878801 5.845188 3.487826 40 H 12.509890 11.279380 10.571328 4.860800 3.489042 41 H 10.082468 8.799905 8.125105 2.466791 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126526 43 H 4.146897 2.792819 2.085987 5.114034 12.434272 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643450 4.124107 2.680859 1.558252 0.000000 16 C 5.044066 5.059069 3.892164 2.586814 1.482898 17 C 5.750027 5.746706 4.983453 3.820583 2.455484 18 C 6.301514 5.866996 5.296093 4.364250 2.818222 19 C 5.736768 4.917235 4.478467 3.862046 2.419304 20 C 4.803522 3.856168 3.151696 2.664490 1.473072 21 C 5.478318 4.791879 2.596580 1.470828 1.576190 22 C 6.614620 6.176439 3.879821 2.616659 2.672787 23 C 8.507771 8.405661 6.081317 4.784641 4.870084 24 C 8.801034 8.378532 6.032528 4.829447 4.728086 25 C 10.201202 9.648700 7.309958 6.184377 5.971432 26 C 11.284955 10.869570 8.486993 7.328474 7.192498 27 C 12.578096 12.062113 9.691726 8.580184 8.371480 28 C 12.888237 12.166323 9.869883 8.845985 8.515245 29 C 11.961654 11.098212 8.886981 7.934164 7.522601 30 C 10.595878 9.793556 7.559032 6.563245 6.187772 31 C 14.288077 13.505550 11.231967 10.244191 9.878073 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873389 4.068336 4.438790 34 H 5.145191 5.494981 4.171292 2.767290 2.225221 35 H 7.367426 6.915524 6.323492 5.352824 3.797247 36 H 5.947502 4.884284 2.758834 2.182964 2.210341 37 H 9.279944 9.328796 7.024324 5.724130 5.842191 38 H 11.210740 10.982411 8.583627 7.380111 7.363789 39 H 13.430767 13.001964 10.606494 9.474497 9.311898 40 H 12.393081 11.380202 9.274826 8.418431 7.924792 41 H 9.920187 8.982592 6.848590 5.939019 5.479303 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091383 4.136465 4.653195 4.583655 3.877044 23 C 4.717551 5.571834 6.311931 6.615658 6.136518 24 C 4.830141 5.572425 6.004042 6.184103 5.776662 25 C 6.089673 6.658313 6.901700 7.105788 6.845832 26 C 7.166572 7.723529 8.080965 8.394286 8.152860 27 C 8.374549 8.828588 9.053192 9.367124 9.217006 28 C 8.649926 9.005322 9.004081 9.227844 9.162670 29 C 7.792783 8.121724 7.972625 8.082317 8.030879 30 C 6.479060 6.906811 6.853422 6.937762 6.789128 31 C 10.016993 10.301067 10.216716 10.444780 10.447324 32 H 5.567980 6.196292 6.874495 6.464334 5.641580 33 H 5.546621 6.151521 6.027433 4.908711 3.894617 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536923 6.333497 7.163366 7.574208 7.140091 38 H 7.219705 7.851048 8.391815 8.768912 8.464189 39 H 9.239503 9.694956 9.991777 10.363438 10.213713 40 H 8.287933 8.528783 8.198503 8.225804 8.250249 41 H 5.925444 6.327762 6.123289 6.072011 5.924710 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772633 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305181 7.330626 9.053270 9.468560 10.898857 33 H 5.003992 6.455424 8.789824 8.599760 9.773835 34 H 2.962807 3.063370 4.266275 4.680909 6.028107 35 H 4.866811 5.269607 6.682030 6.286952 6.999428 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293327 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868844 5.067703 4.654369 3.406352 40 H 6.951788 6.156550 5.896934 4.634909 3.406481 41 H 4.471486 3.734010 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199567 7.344290 43 H 3.083855 4.111744 6.089260 6.130083 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624806 12.751711 11.375614 33 H 11.052165 12.175072 12.160365 11.019391 9.770335 34 H 6.958727 8.237785 8.685536 7.971884 6.641746 35 H 8.126983 8.983080 8.853429 7.840492 6.847866 36 H 6.263543 7.328262 7.311894 6.226955 4.936434 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603050 9.718220 9.743301 8.659615 7.392055 43 H 8.494836 9.710472 9.964007 9.061195 7.747572 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082527 5.538378 6.120273 0.000000 35 H 9.980227 7.909656 7.018562 4.186002 0.000000 36 H 8.631220 6.871820 4.861304 3.973706 5.112441 37 H 6.624392 9.746581 9.767512 4.957662 7.475121 38 H 4.586959 11.773170 11.262451 6.851295 8.501663 39 H 2.673584 14.054983 13.153406 9.021970 9.904744 40 H 2.673909 13.227819 11.204164 8.587537 8.000999 41 H 4.600792 10.747716 8.889158 6.239821 6.156377 42 H 11.051663 5.193964 2.567905 4.797551 6.237049 43 H 11.325489 4.806538 3.519904 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612528 2.250508 0.000000 39 H 8.327207 4.698253 2.460649 0.000000 40 H 6.549926 6.332825 4.958746 4.300927 0.000000 41 H 4.134354 4.786133 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830560 10.684788 8.928133 43 H 3.236237 6.968636 8.521764 10.577341 9.503027 41 42 43 41 H 0.000000 42 H 6.577508 0.000000 43 H 7.124392 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326067423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000205 -0.000000938 2 9 -0.000000211 0.000001130 0.000000386 3 9 -0.000000318 0.000001409 0.000000753 4 8 -0.000000036 0.000000923 -0.000000887 5 1 -0.000000070 0.000001316 -0.000001034 6 7 -0.000000420 0.000002733 -0.000000279 7 7 -0.000000173 0.000002012 -0.000000814 8 7 -0.000000247 0.000001789 -0.000000429 9 7 0.000000120 -0.000000700 0.000000016 10 7 0.000000516 -0.000003823 0.000000929 11 6 -0.000000307 0.000002571 -0.000000717 12 6 -0.000000388 0.000002245 -0.000000095 13 6 -0.000000135 0.000001180 -0.000000383 14 6 -0.000000110 0.000000832 -0.000000364 15 6 -0.000000125 0.000000892 0.000000182 16 6 -0.000000175 0.000000927 0.000000050 17 6 -0.000000276 0.000001082 0.000000465 18 6 -0.000000295 0.000001029 0.000001062 19 6 -0.000000327 0.000001085 0.000001165 20 6 -0.000000314 0.000001152 0.000000701 21 6 -0.000000027 0.000000330 -0.000000091 22 6 0.000000049 -0.000000171 -0.000000280 23 6 0.000000254 -0.000000880 -0.000000789 24 6 0.000000205 -0.000001090 -0.000000298 25 6 0.000000271 -0.000001677 -0.000000032 26 6 0.000000378 -0.000002113 -0.000000362 27 6 0.000000409 -0.000002783 -0.000000130 28 6 0.000000414 -0.000002812 0.000000414 29 6 0.000000354 -0.000002291 0.000000705 30 6 0.000000244 -0.000001819 0.000000507 31 6 0.000000381 -0.000003253 0.000000928 32 1 -0.000000332 0.000002894 -0.000000980 33 1 -0.000000393 0.000002137 0.000000251 34 1 -0.000000088 0.000000847 -0.000000380 35 1 -0.000000332 0.000000851 0.000001405 36 1 -0.000000058 0.000000184 0.000000236 37 1 0.000000336 -0.000001131 -0.000001094 38 1 0.000000414 -0.000002044 -0.000000766 39 1 0.000000505 -0.000003020 -0.000000298 40 1 0.000000258 -0.000002403 0.000001234 41 1 0.000000150 -0.000001445 0.000000772 42 1 -0.000000174 0.000001078 0.000000023 43 1 -0.000000072 0.000001031 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 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 0.000000187 RMS 0.000000041 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 51 53 119 121 129 DE= -1.27D-11 DEPred=-3.41D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00056 0.00212 0.00283 0.00600 0.00832 Eigenvalues --- 0.01114 0.01541 0.01636 0.01702 0.01799 Eigenvalues --- 0.01819 0.01906 0.01966 0.02023 0.02090 Eigenvalues --- 0.02109 0.02144 0.02154 0.02187 0.02196 Eigenvalues --- 0.02202 0.02206 0.02246 0.02268 0.02348 Eigenvalues --- 0.02500 0.02567 0.02581 0.02620 0.03003 Eigenvalues --- 0.03072 0.03546 0.04835 0.05313 0.05713 Eigenvalues --- 0.06016 0.06124 0.06796 0.07023 0.07492 Eigenvalues --- 0.07848 0.08108 0.09157 0.10664 0.12321 Eigenvalues --- 0.12991 0.14228 0.15426 0.15778 0.15889 Eigenvalues --- 0.15973 0.15997 0.16006 0.16021 0.16103 Eigenvalues --- 0.16485 0.17109 0.18379 0.19395 0.21178 Eigenvalues --- 0.21962 0.22223 0.22745 0.22984 0.23835 Eigenvalues --- 0.24000 0.24332 0.24357 0.24785 0.24986 Eigenvalues --- 0.25378 0.25598 0.26072 0.27653 0.28917 Eigenvalues --- 0.29473 0.30046 0.31141 0.31977 0.32158 Eigenvalues --- 0.32639 0.33309 0.34355 0.34721 0.34873 Eigenvalues --- 0.35073 0.35120 0.35308 0.35355 0.35419 Eigenvalues --- 0.35446 0.35456 0.35571 0.35799 0.35969 Eigenvalues --- 0.36124 0.36281 0.38959 0.40228 0.42256 Eigenvalues --- 0.42533 0.43704 0.45462 0.45793 0.46365 Eigenvalues --- 0.46516 0.47823 0.48243 0.49176 0.49700 Eigenvalues --- 0.50537 0.51481 0.52087 0.52270 0.53820 Eigenvalues --- 0.55420 0.55860 0.56824 0.59274 0.60350 Eigenvalues --- 0.64308 0.67179 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.88209269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41473 0.58527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 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0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32337 -0.00000 0.00000 -0.00000 0.00000 2.32337 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 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-0.00000 -0.00000 -0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.235024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612468 5.315369 7.281419 2 9 0 -1.115666 7.945813 3.831349 3 9 0 3.888868 9.618383 3.864490 4 8 0 3.105084 5.629126 4.901135 5 1 0 3.257137 5.388173 3.965629 6 7 0 5.277071 7.434513 0.956571 7 7 0 4.369505 6.034438 2.467812 8 7 0 4.958080 7.079221 3.088889 9 7 0 2.047204 7.544765 8.477737 10 7 0 -0.367734 9.397632 15.460570 11 6 0 4.583846 6.293990 1.190475 12 6 0 5.490538 7.902964 2.173902 13 6 0 4.934245 7.174462 4.540280 14 6 0 3.530656 6.931661 5.060430 15 6 0 2.415901 8.011408 4.920371 16 6 0 1.057799 7.521392 4.582095 17 6 0 0.114242 8.377791 4.147371 18 6 0 0.348414 9.808789 4.259089 19 6 0 1.637510 10.186844 4.203003 20 6 0 2.661782 9.350706 4.358439 21 6 0 3.062548 7.583972 6.292786 22 6 0 2.279390 6.924845 7.358514 23 6 0 0.980492 5.534070 8.859929 24 6 0 1.311172 6.769200 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332487 6.522201 11.641507 27 6 0 -0.010101 7.052466 12.875032 28 6 0 0.268348 8.396463 13.151360 29 6 0 0.890034 9.200420 12.190002 30 6 0 1.226938 8.659698 10.958138 31 6 0 -0.083997 8.951150 14.430563 32 1 0 4.227300 5.638189 0.409539 33 1 0 6.007575 8.813856 2.438681 34 1 0 0.825959 6.470192 4.700494 35 1 0 -0.477029 10.446119 4.570762 36 1 0 3.689886 8.376070 6.689436 37 1 0 0.405165 4.750914 9.331415 38 1 0 0.122607 5.476841 11.442807 39 1 0 -0.487278 6.433497 13.626301 40 1 0 1.103927 10.240051 12.411315 41 1 0 1.708149 9.272583 10.205379 42 1 0 5.317384 8.152110 4.821928 43 1 0 5.576960 6.395807 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067638 4.278316 0.977931 0.000000 6 N 7.610768 7.028005 3.892607 4.851446 4.161979 7 N 5.593669 5.966548 3.876388 2.772021 1.974456 8 N 5.646379 6.180017 2.862187 2.969950 2.553727 9 N 2.567174 5.635026 5.382720 4.192955 5.145284 10 N 9.353319 11.743337 12.354614 11.737281 12.702327 11 C 6.847363 6.495165 4.322607 4.049417 3.206578 12 C 6.915331 6.811086 2.892420 4.277678 3.810845 13 C 4.690871 6.139950 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915574 16 C 3.529950 2.338312 3.595453 2.806034 3.125338 17 C 4.630914 1.341323 3.983327 4.131398 4.341501 18 C 5.560858 2.407732 3.567461 5.047874 5.299871 19 C 5.762685 3.569359 2.346562 4.838796 5.070185 20 C 5.092034 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000967 4.696145 2.898167 3.850846 23 C 1.714327 5.957936 7.077760 4.493882 5.399867 24 C 2.543477 6.139357 6.694449 4.927458 5.886307 25 C 3.989182 7.168939 7.759409 6.383226 7.345736 26 C 4.701613 8.069845 9.094845 7.342854 8.292087 27 C 6.077725 9.154701 10.147698 8.678324 9.634426 28 C 6.764318 9.432984 10.042271 9.152674 10.117327 29 C 6.301565 8.686999 8.858999 8.413571 9.368923 30 C 4.985121 7.535818 7.637067 7.028448 7.982465 31 C 8.197997 10.696653 11.307996 10.583765 11.548715 32 H 7.359640 6.751385 5.281399 4.629674 3.694523 33 H 7.416771 7.309828 2.677520 4.962926 4.650998 34 H 2.934857 2.588973 4.471177 2.437633 2.760691 35 H 6.167516 2.684422 4.499447 6.011996 6.316090 36 H 3.746198 5.607773 3.092452 3.329521 4.066192 37 H 2.445132 6.539957 8.106523 5.261958 6.109951 38 H 4.422997 8.097125 9.421676 7.191094 8.108102 39 H 6.776183 9.930914 11.161860 9.469984 10.413545 40 H 7.129301 9.154559 9.010583 9.037038 9.975302 41 H 4.921202 7.096655 6.714313 6.584923 7.511490 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719455 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142443 0.000000 10 N 15.687054 14.232508 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488260 2.868858 2.438500 3.775515 11.377231 15 C 4.922480 3.706754 3.268940 3.606736 10.989360 16 C 5.563652 4.201026 4.199686 4.019390 11.130752 17 C 6.142131 5.139989 5.125371 4.814805 11.369295 18 C 6.390264 5.798584 5.483514 5.080225 11.231879 19 C 5.600093 5.264709 4.682388 5.042002 11.461967 20 C 4.699387 4.181916 3.470502 4.539575 11.508148 21 C 5.779415 4.328928 3.756696 2.409662 9.955123 22 C 7.087364 5.392622 5.042708 1.300336 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563774 7.249462 1.377726 6.863548 25 C 10.631862 8.976231 8.576399 2.459623 5.388563 26 C 11.808856 10.034546 9.739284 3.741034 4.831527 27 C 13.044150 11.337000 10.975069 4.879658 3.508947 28 C 13.218378 11.684898 11.179536 5.072718 2.596034 29 C 12.188294 10.800516 10.192092 4.226245 3.509628 30 C 10.859834 9.426205 8.851237 2.840475 4.833159 31 C 14.580456 13.093827 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179657 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895699 4.210875 4.476897 4.112629 11.214903 35 H 7.432484 6.882894 6.562954 5.482158 10.940713 36 H 6.022577 4.875165 4.031634 2.566611 9.718058 37 H 10.053615 8.029475 8.069645 3.351218 7.730194 38 H 11.847452 9.944727 9.784547 4.095366 5.635198 39 H 13.955350 12.176184 11.878801 5.845188 3.487826 40 H 12.509890 11.279381 10.571328 4.860799 3.489042 41 H 10.082468 8.799906 8.125104 2.466791 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126525 43 H 4.146897 2.792818 2.085987 5.114034 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643450 4.124105 2.680859 1.558252 0.000000 16 C 5.044066 5.059067 3.892164 2.586814 1.482898 17 C 5.750027 5.746703 4.983453 3.820583 2.455484 18 C 6.301514 5.866993 5.296093 4.364250 2.818222 19 C 5.736769 4.917232 4.478467 3.862046 2.419304 20 C 4.803523 3.856166 3.151697 2.664490 1.473072 21 C 5.478318 4.791878 2.596580 1.470828 1.576190 22 C 6.614620 6.176438 3.879821 2.616659 2.672788 23 C 8.507770 8.405660 6.081317 4.784641 4.870084 24 C 8.801035 8.378531 6.032527 4.829447 4.728087 25 C 10.201202 9.648699 7.309958 6.184377 5.971433 26 C 11.284955 10.869570 8.486993 7.328474 7.192498 27 C 12.578096 12.062112 9.691725 8.580184 8.371481 28 C 12.888238 12.166322 9.869882 8.845985 8.515247 29 C 11.961654 11.098211 8.886980 7.934164 7.522603 30 C 10.595878 9.793555 7.559031 6.563245 6.187773 31 C 14.288078 13.505549 11.231966 10.244191 9.878074 32 H 1.080307 3.136552 4.463511 4.877414 5.409339 33 H 3.151943 1.080351 2.873390 4.068335 4.438787 34 H 5.145191 5.494979 4.171292 2.767290 2.225221 35 H 7.367426 6.915521 6.323493 5.352825 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279944 9.328795 7.024324 5.724130 5.842191 38 H 11.210740 10.982411 8.583627 7.380111 7.363789 39 H 13.430767 13.001963 10.606494 9.474497 9.311899 40 H 12.393082 11.380200 9.274825 8.418430 7.924795 41 H 9.920188 8.982591 6.848588 5.939019 5.479305 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877044 23 C 4.717551 5.571835 6.311932 6.615659 6.136518 24 C 4.830142 5.572427 6.004044 6.184104 5.776663 25 C 6.089675 6.658316 6.901704 7.105791 6.845833 26 C 7.166572 7.723531 8.080967 8.394287 8.152861 27 C 8.374551 8.828591 9.053195 9.367126 9.217007 28 C 8.649929 9.005327 9.004086 9.227847 9.162672 29 C 7.792787 8.121730 7.972632 8.082321 8.030881 30 C 6.479064 6.906816 6.853428 6.937766 6.789130 31 C 10.016997 10.301072 10.216722 10.444784 10.447326 32 H 5.567981 6.196293 6.874496 6.464336 5.641582 33 H 5.546618 6.151516 6.027427 4.908706 3.894613 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727720 37 H 5.536923 6.333497 7.163367 7.574208 7.140090 38 H 7.219705 7.851048 8.391816 8.768912 8.464189 39 H 9.239504 9.694958 9.991779 10.363440 10.213713 40 H 8.287938 8.528791 8.198511 8.225809 8.250252 41 H 5.925449 6.327769 6.123297 6.072017 5.924713 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772633 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230649 32 H 6.305181 7.330627 9.053270 9.468560 10.898857 33 H 5.003991 6.455423 8.789823 8.599758 9.773833 34 H 2.962807 3.063370 4.266275 4.680910 6.028108 35 H 4.866812 5.269608 6.682032 6.286955 6.999433 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293327 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868844 5.067703 4.654369 3.406352 40 H 6.951788 6.156550 5.896934 4.634909 3.406481 41 H 4.471486 3.734010 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199567 7.344289 43 H 3.083855 4.111744 6.089260 6.130082 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624807 12.751712 11.375615 33 H 11.052164 12.175071 12.160363 11.019389 9.770332 34 H 6.958728 8.237786 8.685539 7.971887 6.641749 35 H 8.126985 8.983084 8.853436 7.840500 6.847874 36 H 6.263543 7.328262 7.311894 6.226954 4.936433 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603050 9.718220 9.743301 8.659613 7.392054 43 H 8.494835 9.710471 9.964005 9.061193 7.747570 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082530 5.538379 6.120269 0.000000 35 H 9.980234 7.909658 7.018557 4.186002 0.000000 36 H 8.631219 6.871820 4.861302 3.973706 5.112442 37 H 6.624392 9.746581 9.767511 4.957662 7.475122 38 H 4.586960 11.773170 11.262451 6.851294 8.501663 39 H 2.673584 14.054983 13.153405 9.021971 9.904747 40 H 2.673909 13.227820 11.204161 8.587541 8.001010 41 H 4.600792 10.747717 8.889156 6.239825 6.156387 42 H 11.051663 5.193964 2.567905 4.797551 6.237050 43 H 11.325487 4.806537 3.519905 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612529 2.250507 0.000000 39 H 8.327207 4.698253 2.460649 0.000000 40 H 6.549924 6.332825 4.958746 4.300927 0.000000 41 H 4.134352 4.786133 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830561 10.684789 8.928131 43 H 3.236238 6.968636 8.521765 10.577341 9.503023 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124389 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325345522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1961 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3335 3255. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000171 -0.000000189 -0.000000932 2 9 -0.000000237 0.000001133 0.000000384 3 9 -0.000000337 0.000001399 0.000000744 4 8 -0.000000021 0.000000917 -0.000000904 5 1 -0.000000084 0.000001322 -0.000001018 6 7 -0.000000402 0.000002728 -0.000000288 7 7 -0.000000237 0.000002044 -0.000000817 8 7 -0.000000230 0.000001781 -0.000000418 9 7 0.000000106 -0.000000670 -0.000000032 10 7 0.000000479 -0.000003794 0.000000959 11 6 -0.000000339 0.000002588 -0.000000720 12 6 -0.000000335 0.000002214 -0.000000090 13 6 -0.000000136 0.000001180 -0.000000369 14 6 -0.000000112 0.000000854 -0.000000369 15 6 -0.000000147 0.000000879 0.000000158 16 6 -0.000000156 0.000000932 0.000000045 17 6 -0.000000244 0.000001052 0.000000486 18 6 -0.000000319 0.000001033 0.000001081 19 6 -0.000000323 0.000001131 0.000001151 20 6 -0.000000281 0.000001114 0.000000716 21 6 -0.000000044 0.000000318 -0.000000075 22 6 0.000000070 -0.000000185 -0.000000292 23 6 0.000000262 -0.000000912 -0.000000801 24 6 0.000000210 -0.000001099 -0.000000287 25 6 0.000000282 -0.000001675 -0.000000031 26 6 0.000000384 -0.000002135 -0.000000302 27 6 0.000000454 -0.000002618 -0.000000063 28 6 0.000000378 -0.000002765 0.000000507 29 6 0.000000246 -0.000002363 0.000000826 30 6 0.000000222 -0.000001766 0.000000539 31 6 0.000000485 -0.000003395 0.000000636 32 1 -0.000000346 0.000002903 -0.000000980 33 1 -0.000000377 0.000002128 0.000000255 34 1 -0.000000088 0.000000873 -0.000000385 35 1 -0.000000329 0.000000850 0.000001412 36 1 -0.000000058 0.000000176 0.000000233 37 1 0.000000330 -0.000001138 -0.000001087 38 1 0.000000438 -0.000002063 -0.000000766 39 1 0.000000537 -0.000003024 -0.000000323 40 1 0.000000232 -0.000002425 0.000001200 41 1 0.000000138 -0.000001436 0.000000749 42 1 -0.000000177 0.000001072 0.000000020 43 1 -0.000000068 0.000001031 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003794 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000015 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 51 53 119 121 130 DE= -9.55D-12 DEPred=-3.24D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 9.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00213 0.00293 0.00614 0.00840 Eigenvalues --- 0.01127 0.01542 0.01626 0.01700 0.01787 Eigenvalues --- 0.01821 0.01907 0.01967 0.02031 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02196 Eigenvalues --- 0.02204 0.02207 0.02245 0.02269 0.02348 Eigenvalues --- 0.02498 0.02572 0.02575 0.02620 0.03001 Eigenvalues --- 0.03073 0.03557 0.04865 0.05316 0.05713 Eigenvalues --- 0.05968 0.06076 0.06794 0.07069 0.07487 Eigenvalues --- 0.07844 0.08107 0.09162 0.10554 0.12234 Eigenvalues --- 0.12984 0.14247 0.15455 0.15792 0.15889 Eigenvalues --- 0.15973 0.15997 0.16006 0.16020 0.16104 Eigenvalues --- 0.16490 0.17036 0.18385 0.19408 0.21171 Eigenvalues --- 0.21973 0.22224 0.22802 0.23017 0.23820 Eigenvalues --- 0.24003 0.24331 0.24374 0.24782 0.24985 Eigenvalues --- 0.25377 0.25612 0.26056 0.27645 0.28790 Eigenvalues --- 0.29585 0.30373 0.31243 0.32010 0.32463 Eigenvalues --- 0.32867 0.33311 0.34364 0.34712 0.34888 Eigenvalues --- 0.35077 0.35123 0.35309 0.35355 0.35417 Eigenvalues --- 0.35440 0.35458 0.35575 0.35801 0.35968 Eigenvalues --- 0.36132 0.36368 0.38796 0.40214 0.42251 Eigenvalues --- 0.42529 0.43952 0.45514 0.45815 0.46365 Eigenvalues --- 0.46544 0.47818 0.48294 0.49229 0.49813 Eigenvalues --- 0.50470 0.51282 0.52027 0.52169 0.53401 Eigenvalues --- 0.55263 0.55463 0.56853 0.59095 0.60426 Eigenvalues --- 0.64305 0.67222 1.29721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.39409449D-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= 5.42908123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 -0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 -0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12687 -0.00000 0.00000 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0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 -0.00000 -0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 0.00000 0.00000 0.07751 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12654 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19188 0.00000 0.00000 0.00001 0.00001 1.19189 D78 -1.96273 0.00000 0.00000 0.00001 0.00001 -1.96272 D79 -2.74184 0.00000 0.00000 0.00001 0.00001 -2.74184 D80 0.38673 0.00000 0.00000 0.00001 0.00001 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D84 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01767 -0.00000 0.00000 -0.00002 -0.00002 -3.01769 D86 0.12482 -0.00000 0.00000 -0.00002 -0.00002 0.12480 D87 0.13203 -0.00000 0.00000 -0.00002 -0.00002 0.13201 D88 -3.00867 0.00000 0.00000 -0.00002 -0.00002 -3.00868 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01696 0.00000 0.00000 -0.00000 -0.00000 0.01696 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.018661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315359 7.281427 2 9 0 -1.115668 7.945811 3.831375 3 9 0 3.888866 9.618381 3.864486 4 8 0 3.105090 5.629124 4.901134 5 1 0 3.257135 5.388174 3.965627 6 7 0 5.277063 7.434518 0.956564 7 7 0 4.369491 6.034447 2.467804 8 7 0 4.958076 7.079223 3.088882 9 7 0 2.047211 7.544763 8.477737 10 7 0 -0.367760 9.397644 15.460555 11 6 0 4.583830 6.294000 1.190468 12 6 0 5.490538 7.902964 2.173895 13 6 0 4.934248 7.174461 4.540273 14 6 0 3.530662 6.931659 5.060429 15 6 0 2.415906 8.011405 4.920376 16 6 0 1.057802 7.521389 4.582107 17 6 0 0.114242 8.377788 4.147390 18 6 0 0.348414 9.808787 4.259109 19 6 0 1.637510 10.186841 4.203015 20 6 0 2.661783 9.350703 4.358444 21 6 0 3.062558 7.583968 6.292787 22 6 0 2.279403 6.924840 7.358517 23 6 0 0.980512 5.534062 8.859935 24 6 0 1.311182 6.769196 9.346578 25 6 0 0.950137 7.317846 10.667414 26 6 0 0.332474 6.522205 11.641501 27 6 0 -0.010121 7.052473 12.875022 28 6 0 0.268336 8.396469 13.151351 29 6 0 0.890036 9.200420 12.189999 30 6 0 1.226948 8.659695 10.958138 31 6 0 -0.084016 8.951159 14.430551 32 1 0 4.227276 5.638203 0.409531 33 1 0 6.007584 8.813851 2.438675 34 1 0 0.825963 6.470189 4.700506 35 1 0 -0.477026 10.446116 4.570789 36 1 0 3.689897 8.376065 6.689436 37 1 0 0.405191 4.750903 9.331423 38 1 0 0.122587 5.476848 11.442798 39 1 0 -0.487309 6.433509 13.626286 40 1 0 1.103935 10.240050 12.411313 41 1 0 1.708170 9.272576 10.205383 42 1 0 5.317388 8.152109 4.821922 43 1 0 5.576965 6.395806 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195607 0.000000 5 H 3.701984 5.067637 4.278314 0.977931 0.000000 6 N 7.610769 7.028013 3.892604 4.851448 4.161982 7 N 5.593666 5.966541 3.876378 2.772019 1.974456 8 N 5.646378 6.180020 2.862184 2.969950 2.553728 9 N 2.567174 5.635009 5.382720 4.192955 5.145283 10 N 9.353319 11.743297 12.354611 11.737283 12.702327 11 C 6.847363 6.495163 4.322598 4.049417 3.206579 12 C 6.915332 6.811096 2.892422 4.277680 3.810848 13 C 4.690869 6.139952 2.742674 2.421592 2.516694 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915572 16 C 3.529955 2.338313 3.595452 2.806035 3.125336 17 C 4.630919 1.341323 3.983327 4.131399 4.341499 18 C 5.560863 2.407732 3.567461 5.047874 5.299869 19 C 5.762689 3.569359 2.346562 4.838796 5.070183 20 C 5.092037 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862824 3.273877 2.399984 3.205472 22 C 1.743887 5.000962 4.696146 2.898167 3.850845 23 C 1.714327 5.957930 7.077761 4.493882 5.399866 24 C 2.543478 6.139340 6.694449 4.927458 5.886306 25 C 3.989182 7.168913 7.759408 6.383227 7.345735 26 C 4.701613 8.069810 9.094844 7.342856 8.292087 27 C 6.077725 9.154662 10.147696 8.678326 9.634427 28 C 6.764318 9.432949 10.042269 9.152675 10.117327 29 C 6.301565 8.686973 8.858998 8.413571 9.368921 30 C 4.985121 7.535797 7.637066 7.028448 7.982464 31 C 8.197997 10.696614 11.307993 10.583766 11.548714 32 H 7.359639 6.751379 5.281387 4.629674 3.694523 33 H 7.416773 7.309844 2.677531 4.962929 4.651001 34 H 2.934862 2.588973 4.471176 2.437634 2.760689 35 H 6.167521 2.684422 4.499447 6.011996 6.316088 36 H 3.746197 5.607771 3.092456 3.329522 4.066192 37 H 2.445132 6.539953 8.106525 5.261957 6.109949 38 H 4.422997 8.097087 9.421676 7.191097 8.108104 39 H 6.776183 9.930870 11.161858 9.469987 10.413546 40 H 7.129302 9.154535 9.010581 9.037038 9.975299 41 H 4.921203 7.096643 6.714313 6.584921 7.511487 42 H 5.274711 6.512139 2.259937 3.356485 3.552073 43 H 4.719451 6.961879 3.799332 2.588714 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617654 6.142445 0.000000 10 N 15.687054 14.232506 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191887 14.597570 13 C 3.609449 2.431812 1.454708 4.896502 12.341248 14 C 4.488262 2.868855 2.438500 3.775516 11.377232 15 C 4.922482 3.706747 3.268939 3.606731 10.989351 16 C 5.563657 4.201019 4.199687 4.019379 11.130732 17 C 6.142138 5.139981 5.125372 4.814791 11.369263 18 C 6.390269 5.798575 5.483515 5.080211 11.231845 19 C 5.600096 5.264699 4.682387 5.041992 11.461944 20 C 4.699388 4.181907 3.470500 4.539570 11.508137 21 C 5.779416 4.328925 3.756696 2.409663 9.955123 22 C 7.087365 5.392619 5.042708 1.300335 8.874979 23 C 9.194311 7.252234 7.177297 2.307995 7.766163 24 C 9.303935 7.563772 7.249463 1.377726 6.863548 25 C 10.631863 8.976229 8.576401 2.459623 5.388563 26 C 11.808859 10.034546 9.739289 3.741035 4.831527 27 C 13.044153 11.337000 10.975073 4.879659 3.508947 28 C 13.218379 11.684896 11.179539 5.072718 2.596034 29 C 12.188293 10.800513 10.192093 4.226244 3.509627 30 C 10.859833 9.426202 8.851237 2.840474 4.833159 31 C 14.580456 13.093825 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572258 16.179650 33 H 2.152411 3.226342 2.129124 7.332490 14.510520 34 H 5.895704 4.210869 4.476898 4.112619 11.214884 35 H 7.432489 6.882885 6.562954 5.482141 10.940669 36 H 6.022577 4.875162 4.031634 2.566613 9.718062 37 H 10.053616 8.029473 8.069644 3.351218 7.730195 38 H 11.847456 9.944729 9.784553 4.095368 5.635198 39 H 13.955353 12.176185 11.878807 5.845189 3.487826 40 H 12.509888 11.279376 10.571327 4.860798 3.489042 41 H 10.082466 8.799900 8.125102 2.466789 5.651722 42 H 3.931610 3.305279 2.069690 4.942461 12.126533 43 H 4.146896 2.792822 2.085988 5.114040 12.434285 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621688 1.516433 0.000000 15 C 4.643446 4.124109 2.680859 1.558252 0.000000 16 C 5.044063 5.059074 3.892164 2.586815 1.482898 17 C 5.750024 5.746712 4.983454 3.820583 2.455484 18 C 6.301510 5.867002 5.296093 4.364250 2.818222 19 C 5.736763 4.917239 4.478466 3.862046 2.419303 20 C 4.803516 3.856171 3.151696 2.664490 1.473072 21 C 5.478317 4.791880 2.596580 1.470828 1.576190 22 C 6.614618 6.176440 3.879821 2.616659 2.672787 23 C 8.507769 8.405662 6.081317 4.784641 4.870083 24 C 8.801033 8.378534 6.032530 4.829447 4.728083 25 C 10.201200 9.648702 7.309962 6.184378 5.971427 26 C 11.284954 10.869575 8.487001 7.328476 7.192490 27 C 12.578095 12.062118 9.691734 8.580187 8.371472 28 C 12.888235 12.166326 9.869889 8.845986 8.515238 29 C 11.961651 11.098213 8.886983 7.934164 7.522596 30 C 10.595874 9.793557 7.559033 6.563245 6.187768 31 C 14.288075 13.505553 11.231973 10.244192 9.878065 32 H 1.080307 3.136552 4.463511 4.877412 5.409332 33 H 3.151943 1.080351 2.873389 4.068339 4.438796 34 H 5.145189 5.494985 4.171292 2.767290 2.225221 35 H 7.367422 6.915529 6.323492 5.352824 3.797247 36 H 5.947501 4.884285 2.758834 2.182964 2.210341 37 H 9.279943 9.328797 7.024323 5.724130 5.842190 38 H 11.210741 10.982418 8.583637 7.380114 7.363782 39 H 13.430767 13.001969 10.606504 9.474500 9.311890 40 H 12.393077 11.380201 9.274827 8.418430 7.924788 41 H 9.920183 8.982591 6.848587 5.939017 5.479301 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168855 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136462 4.653192 4.583653 3.877043 23 C 4.717548 5.571830 6.311927 6.615657 6.136517 24 C 4.830133 5.572414 6.004031 6.184096 5.776659 25 C 6.089661 6.658296 6.901683 7.105777 6.845826 26 C 7.166555 7.723503 8.080939 8.394269 8.152852 27 C 8.374531 8.828561 9.053164 9.367105 9.216997 28 C 8.649911 9.005299 9.004057 9.227827 9.162662 29 C 7.792773 8.121708 7.972609 8.082305 8.030873 30 C 6.479052 6.906799 6.853410 6.937754 6.789124 31 C 10.016977 10.301041 10.216690 10.444762 10.447315 32 H 5.567975 6.196286 6.874488 6.464326 5.641572 33 H 5.546629 6.151531 6.027443 4.908721 3.894625 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536922 6.333494 7.163365 7.574207 7.140091 38 H 7.219685 7.851019 8.391787 8.768894 8.464180 39 H 9.239482 9.694924 9.991744 10.363417 10.213702 40 H 8.287926 8.528771 8.198490 8.225795 8.250244 41 H 5.925442 6.327759 6.123286 6.072009 5.924709 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305178 7.330624 9.053267 9.468557 10.898853 33 H 5.003996 6.455427 8.789826 8.599764 9.773839 34 H 2.962806 3.063367 4.266271 4.680900 6.028095 35 H 4.866809 5.269603 6.682026 6.286939 6.999407 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293330 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734008 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199569 7.344294 43 H 3.083856 4.111745 6.089261 6.130088 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241758 13.624802 12.751705 11.375609 33 H 11.052172 12.175079 12.160370 11.019394 9.770337 34 H 6.958710 8.237767 8.685522 7.971874 6.641738 35 H 8.126951 8.983045 8.853399 7.840471 6.847850 36 H 6.263547 7.328267 7.311897 6.226955 4.936434 37 H 2.911917 4.245798 5.282114 5.310813 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603058 9.718229 9.743307 8.659617 7.392056 43 H 8.494850 9.710487 9.964017 9.061201 7.747576 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451079 4.167932 0.000000 34 H 10.082512 5.538375 6.120280 0.000000 35 H 9.980193 7.909649 7.018573 4.186002 0.000000 36 H 8.631223 6.871818 4.861307 3.973705 5.112439 37 H 6.624393 9.746579 9.767514 4.957660 7.475119 38 H 4.586959 11.773168 11.262461 6.851275 8.501628 39 H 2.673584 14.054979 13.153414 9.021950 9.904704 40 H 2.673909 13.227813 11.204166 8.587530 8.000983 41 H 4.600791 10.747710 8.889159 6.239819 6.156373 42 H 11.051670 5.193964 2.567905 4.797551 6.237049 43 H 11.325501 4.806540 3.519900 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612535 2.250503 0.000000 39 H 8.327212 4.698251 2.460649 0.000000 40 H 6.549925 6.332827 4.958746 4.300927 0.000000 41 H 4.134351 4.786135 4.295675 4.958126 2.483392 42 H 2.487267 7.485552 8.830572 10.684799 8.928133 43 H 3.236238 6.968635 8.521783 10.577359 9.503029 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124389 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330416687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000026 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2346 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2834 1311. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000172 -0.000000158 -0.000000944 2 9 -0.000000334 0.000001115 0.000000360 3 9 -0.000000397 0.000001419 0.000000783 4 8 -0.000000029 0.000000958 -0.000000861 5 1 -0.000000062 0.000001307 -0.000001065 6 7 -0.000000431 0.000002711 -0.000000227 7 7 -0.000000202 0.000001998 -0.000000851 8 7 -0.000000181 0.000001827 -0.000000380 9 7 0.000000127 -0.000000748 -0.000000007 10 7 0.000000514 -0.000003818 0.000000964 11 6 -0.000000288 0.000002573 -0.000000764 12 6 -0.000000413 0.000002247 -0.000000140 13 6 -0.000000163 0.000001185 -0.000000355 14 6 -0.000000141 0.000000860 -0.000000370 15 6 -0.000000254 0.000000896 0.000000135 16 6 -0.000000100 0.000000941 0.000000088 17 6 -0.000000092 0.000000958 0.000000512 18 6 -0.000000392 0.000001034 0.000001042 19 6 -0.000000249 0.000001211 0.000001147 20 6 -0.000000191 0.000001012 0.000000724 21 6 -0.000000026 0.000000332 -0.000000080 22 6 0.000000055 -0.000000176 -0.000000330 23 6 0.000000231 -0.000000855 -0.000000795 24 6 0.000000205 -0.000001057 -0.000000203 25 6 0.000000274 -0.000001679 -0.000000044 26 6 0.000000429 -0.000002090 -0.000000389 27 6 0.000000451 -0.000002759 -0.000000111 28 6 0.000000408 -0.000002777 0.000000478 29 6 0.000000307 -0.000002312 0.000000705 30 6 0.000000196 -0.000001852 0.000000505 31 6 0.000000398 -0.000003286 0.000000812 32 1 -0.000000330 0.000002894 -0.000000978 33 1 -0.000000398 0.000002128 0.000000254 34 1 -0.000000089 0.000000922 -0.000000395 35 1 -0.000000353 0.000000874 0.000001405 36 1 -0.000000067 0.000000171 0.000000238 37 1 0.000000322 -0.000001152 -0.000001079 38 1 0.000000439 -0.000002062 -0.000000752 39 1 0.000000533 -0.000003032 -0.000000286 40 1 0.000000231 -0.000002402 0.000001222 41 1 0.000000126 -0.000001433 0.000000757 42 1 -0.000000178 0.000001061 0.000000018 43 1 -0.000000058 0.000001015 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 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 0.000000101 RMS 0.000000031 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 51 53 119 121 131 DE= 2.09D-11 DEPred=-2.02D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00225 0.00293 0.00613 0.00838 Eigenvalues --- 0.01134 0.01541 0.01621 0.01703 0.01782 Eigenvalues --- 0.01820 0.01909 0.01967 0.02030 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02189 Eigenvalues --- 0.02200 0.02206 0.02246 0.02269 0.02348 Eigenvalues --- 0.02498 0.02572 0.02574 0.02621 0.03003 Eigenvalues --- 0.03059 0.03556 0.04859 0.05317 0.05715 Eigenvalues --- 0.05961 0.06070 0.06792 0.07071 0.07485 Eigenvalues --- 0.07845 0.08109 0.09162 0.10618 0.12267 Eigenvalues --- 0.12975 0.14274 0.15460 0.15803 0.15890 Eigenvalues --- 0.15974 0.15997 0.16006 0.16021 0.16106 Eigenvalues --- 0.16491 0.17022 0.18385 0.19409 0.21173 Eigenvalues --- 0.21975 0.22229 0.22817 0.23011 0.23817 Eigenvalues --- 0.24003 0.24334 0.24387 0.24783 0.24986 Eigenvalues --- 0.25378 0.25632 0.26064 0.27647 0.28767 Eigenvalues --- 0.29619 0.30397 0.31249 0.32010 0.32474 Eigenvalues --- 0.33026 0.33309 0.34369 0.34699 0.34884 Eigenvalues --- 0.35083 0.35123 0.35310 0.35355 0.35416 Eigenvalues --- 0.35443 0.35462 0.35574 0.35801 0.35969 Eigenvalues --- 0.36131 0.36410 0.38739 0.40243 0.42302 Eigenvalues --- 0.42530 0.44032 0.45548 0.45833 0.46365 Eigenvalues --- 0.46570 0.47800 0.48293 0.49264 0.49922 Eigenvalues --- 0.50437 0.51273 0.52004 0.52147 0.53336 Eigenvalues --- 0.55216 0.55462 0.56864 0.59063 0.60438 Eigenvalues --- 0.64309 0.67240 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.69213409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.48753098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 -0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11666 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 -0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01048 D4 3.12687 0.00000 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-0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00001 0.00001 -2.87809 D48 0.27821 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00001 0.00001 2.28820 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 -0.00001 -0.00001 0.07751 D54 3.07447 -0.00000 0.00000 -0.00000 -0.00000 3.07446 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46940 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 0.00000 -0.00001 -0.00001 1.24706 D58 -2.03916 -0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20820 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00002 -0.00002 -0.12657 D76 3.00203 -0.00000 0.00000 -0.00002 -0.00002 3.00200 D77 1.19189 -0.00000 0.00000 -0.00002 -0.00002 1.19187 D78 -1.96272 -0.00000 0.00000 -0.00002 -0.00002 -1.96274 D79 -2.74184 -0.00000 0.00000 -0.00002 -0.00002 -2.74185 D80 0.38674 -0.00000 0.00000 -0.00002 -0.00002 0.38671 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 0.00001 0.00001 -3.12681 D84 0.00699 0.00000 0.00000 0.00001 0.00001 0.00700 D85 -3.01769 0.00000 0.00000 0.00007 0.00007 -3.01762 D86 0.12480 0.00000 0.00000 0.00006 0.00006 0.12486 D87 0.13201 0.00000 0.00000 0.00007 0.00007 0.13208 D88 -3.00868 -0.00000 0.00000 0.00007 0.00007 -3.00862 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01696 -0.00000 0.00000 0.00001 0.00001 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00001 0.00001 -3.12552 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D97 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00001 -0.00001 3.12910 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14048 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.131649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612431 5.315382 7.281408 2 9 0 -1.115661 7.945832 3.831318 3 9 0 3.888880 9.618383 3.864498 4 8 0 3.105069 5.629128 4.901133 5 1 0 3.257129 5.388173 3.965630 6 7 0 5.277083 7.434504 0.956581 7 7 0 4.369515 6.034427 2.467819 8 7 0 4.958083 7.079212 3.088898 9 7 0 2.047196 7.544767 8.477737 10 7 0 -0.367706 9.397616 15.460587 11 6 0 4.583862 6.293980 1.190483 12 6 0 5.490542 7.902958 2.173913 13 6 0 4.934241 7.174454 4.540288 14 6 0 3.530648 6.931661 5.060431 15 6 0 2.415898 8.011413 4.920367 16 6 0 1.057797 7.521403 4.582081 17 6 0 0.114247 8.377804 4.147348 18 6 0 0.348423 9.808802 4.259066 19 6 0 1.637521 10.186852 4.202991 20 6 0 2.661789 9.350709 4.358437 21 6 0 3.062536 7.583974 6.292784 22 6 0 2.279371 6.924850 7.358510 23 6 0 0.980461 5.534082 8.859921 24 6 0 1.311158 6.769204 9.346575 25 6 0 0.950131 7.317847 10.667417 26 6 0 0.332530 6.522186 11.641527 27 6 0 -0.010050 7.052447 12.875056 28 6 0 0.268360 8.396455 13.151369 29 6 0 0.890000 9.200427 12.189995 30 6 0 1.226898 8.659708 10.958126 31 6 0 -0.083976 8.951139 14.430577 32 1 0 4.227322 5.638176 0.409545 33 1 0 6.007575 8.813851 2.438693 34 1 0 0.825952 6.470203 4.700479 35 1 0 -0.477020 10.446136 4.570732 36 1 0 3.689876 8.376068 6.689438 37 1 0 0.405123 4.750931 9.331402 38 1 0 0.122685 5.476817 11.442838 39 1 0 -0.487189 6.433467 13.626338 40 1 0 1.103864 10.240066 12.411297 41 1 0 1.708074 9.272604 10.205354 42 1 0 5.317383 8.152101 4.821939 43 1 0 5.576950 6.395797 4.960071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124927 0.000000 3 F 5.947547 5.276738 0.000000 4 O 2.827032 4.932158 4.195608 0.000000 5 H 3.701988 5.067638 4.278319 0.977931 0.000000 6 N 7.610768 7.027997 3.892611 4.851445 4.161978 7 N 5.593673 5.966553 3.876398 2.772023 1.974458 8 N 5.646381 6.180015 2.862191 2.969950 2.553726 9 N 2.567174 5.635045 5.382719 4.192954 5.145285 10 N 9.353318 11.743382 12.354617 11.737280 12.702328 11 C 6.847366 6.495166 4.322617 4.049417 3.206578 12 C 6.915330 6.811075 2.892418 4.277676 3.810843 13 C 4.690874 6.139949 2.742674 2.421592 2.516691 14 C 3.350321 4.911970 2.962611 1.379523 1.912003 15 C 3.672691 3.696246 2.422166 2.480042 2.915576 16 C 3.529945 2.338312 3.595453 2.806033 3.125339 17 C 4.630909 1.341323 3.983327 4.131396 4.341501 18 C 5.560853 2.407731 3.567461 5.047873 5.299872 19 C 5.762682 3.569359 2.346561 4.838796 5.070187 20 C 5.092031 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862827 3.273872 2.399984 3.205473 22 C 1.743887 5.000973 4.696142 2.898167 3.850847 23 C 1.714327 5.957945 7.077758 4.493883 5.399870 24 C 2.543477 6.139378 6.694448 4.927458 5.886308 25 C 3.989181 7.168969 7.759409 6.383225 7.345737 26 C 4.701613 8.069907 9.094847 7.342849 8.292085 27 C 6.077725 9.154764 10.147701 8.678320 9.634425 28 C 6.764317 9.433024 10.042273 9.152672 10.117328 29 C 6.301563 8.687011 8.858999 8.413573 9.368925 30 C 4.985119 7.535821 7.637066 7.028450 7.982468 31 C 8.197996 10.696696 11.307998 10.583764 11.548715 32 H 7.359643 6.751390 5.281411 4.629676 3.694524 33 H 7.416768 7.309812 2.677510 4.962923 4.650995 34 H 2.934852 2.588973 4.471178 2.437632 2.760692 35 H 6.167512 2.684421 4.499447 6.011996 6.316091 36 H 3.746199 5.607775 3.092448 3.329521 4.066192 37 H 2.445133 6.539962 8.106522 5.261960 6.109954 38 H 4.422997 8.097208 9.421679 7.191086 8.108097 39 H 6.776183 9.930994 11.161864 9.469978 10.413542 40 H 7.129300 9.154553 9.010581 9.037042 9.975305 41 H 4.921201 7.096629 6.714308 6.584928 7.511494 42 H 5.274716 6.512137 2.259933 3.356485 3.552071 43 H 4.719460 6.961877 3.799332 2.588715 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617659 6.142442 0.000000 10 N 15.687054 14.232510 13.667397 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420327 12 C 1.321707 2.198747 1.341367 7.191880 14.597561 13 C 3.609450 2.431812 1.454707 4.896495 12.341233 14 C 4.488259 2.868861 2.438501 3.775515 11.377230 15 C 4.922479 3.706762 3.268942 3.606742 10.989371 16 C 5.563648 4.201034 4.199686 4.019402 11.130774 17 C 6.142124 5.139995 5.125369 4.814822 11.369330 18 C 6.390257 5.798591 5.483513 5.080244 11.231919 19 C 5.600090 5.264717 4.682388 5.042014 11.461994 20 C 4.699386 4.181925 3.470504 4.539580 11.508162 21 C 5.779414 4.328932 3.756697 2.409662 9.955123 22 C 7.087363 5.392626 5.042708 1.300336 8.874979 23 C 9.194310 7.252241 7.177298 2.307995 7.766161 24 C 9.303934 7.563778 7.249461 1.377726 6.863548 25 C 10.631861 8.976234 8.576397 2.459623 5.388563 26 C 11.808853 10.034545 9.739275 3.741031 4.831527 27 C 13.044147 11.336999 10.975060 4.879657 3.508947 28 C 13.218378 11.684901 11.179533 5.072718 2.596034 29 C 12.188296 10.800523 10.192095 4.226247 3.509628 30 C 10.859836 9.426212 8.851241 2.840478 4.833159 31 C 14.580456 13.093829 12.552296 6.477351 1.157915 32 H 2.151289 2.100886 3.128823 8.572267 16.179665 33 H 2.152411 3.226342 2.129124 7.332477 14.510503 34 H 5.895695 4.210881 4.476896 4.112640 11.214923 35 H 7.432477 6.882901 6.562953 5.482180 10.940763 36 H 6.022576 4.875168 4.031634 2.566608 9.718055 37 H 10.053616 8.029480 8.069647 3.351218 7.730191 38 H 11.847444 9.944721 9.784531 4.095361 5.635198 39 H 13.955345 12.176181 11.878789 5.845185 3.487826 40 H 12.509894 11.279390 10.571335 4.860803 3.489042 41 H 10.082472 8.799916 8.125114 2.466797 5.651722 42 H 3.931610 3.305280 2.069690 4.942453 12.126516 43 H 4.146899 2.792814 2.085987 5.114026 12.434255 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621683 1.516433 0.000000 15 C 4.643455 4.124100 2.680860 1.558252 0.000000 16 C 5.044070 5.059060 3.892163 2.586814 1.482898 17 C 5.750029 5.746692 4.983452 3.820582 2.455483 18 C 6.301517 5.866983 5.296092 4.364251 2.818223 19 C 5.736775 4.917225 4.478467 3.862046 2.419304 20 C 4.803529 3.856161 3.151697 2.664491 1.473072 21 C 5.478321 4.791875 2.596580 1.470828 1.576190 22 C 6.614622 6.176435 3.879820 2.616659 2.672789 23 C 8.507774 8.405659 6.081317 4.784642 4.870086 24 C 8.801038 8.378528 6.032524 4.829447 4.728092 25 C 10.201206 9.648695 7.309952 6.184376 5.971440 26 C 11.284956 10.869560 8.486977 7.328469 7.192511 27 C 12.578098 12.062103 9.691710 8.580180 8.371494 28 C 12.888241 12.166317 9.869875 8.845984 8.515256 29 C 11.961660 11.098212 8.886982 7.934166 7.522607 30 C 10.595883 9.793556 7.559035 6.563248 6.187775 31 C 14.288082 13.505545 11.231959 10.244190 9.878084 32 H 1.080307 3.136551 4.463511 4.877417 5.409346 33 H 3.151943 1.080351 2.873390 4.068331 4.438778 34 H 5.145193 5.494972 4.171291 2.767289 2.225221 35 H 7.367429 6.915511 6.323493 5.352826 3.797248 36 H 5.947505 4.884281 2.758834 2.182964 2.210341 37 H 9.279948 9.328795 7.024325 5.724132 5.842191 38 H 11.210737 10.982396 8.583602 7.380101 7.363806 39 H 13.430768 13.001951 10.606473 9.474491 9.311916 40 H 12.393089 11.380205 9.274834 8.418436 7.924795 41 H 9.920195 8.982597 6.848603 5.939026 5.479299 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899537 3.168861 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731685 4.056141 3.629446 2.650218 22 C 3.091387 4.136472 4.653202 4.583658 3.877044 23 C 4.717556 5.571842 6.311939 6.615662 6.136519 24 C 4.830154 5.572445 6.004062 6.184115 5.776668 25 C 6.089691 6.658342 6.901730 7.105808 6.845841 26 C 7.166604 7.723580 8.081017 8.394319 8.152876 27 C 8.374583 8.828641 9.053247 9.367160 9.217024 28 C 8.649949 9.005359 9.004121 9.227871 9.162683 29 C 7.792793 8.121740 7.972644 8.082329 8.030885 30 C 6.479065 6.906820 6.853433 6.937769 6.789131 31 C 10.017018 10.301106 10.216760 10.444809 10.447338 32 H 5.567988 6.196299 6.874503 6.464345 5.641591 33 H 5.546606 6.151500 6.027411 4.908690 3.894601 34 H 1.082954 2.109838 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478397 4.387180 4.373184 3.697771 2.727720 37 H 5.536926 6.333501 7.163370 7.574209 7.140090 38 H 7.219747 7.851112 8.391879 8.768953 8.464209 39 H 9.239544 9.695021 9.991843 10.363482 10.213734 40 H 8.287935 8.528787 8.198509 8.225808 8.250251 41 H 5.925434 6.327748 6.123275 6.072000 5.924704 42 H 4.312700 5.251537 5.268021 4.250257 2.950199 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098309 4.721924 3.022168 2.507097 1.401213 27 C 7.283516 5.974112 4.405435 3.778359 2.421993 28 C 7.450351 6.306109 5.207380 4.267533 2.792530 29 C 6.489216 5.518319 4.953752 3.764739 2.421975 30 C 5.127591 4.132152 3.772630 2.485600 1.400608 31 C 8.831384 7.726926 6.621292 5.705639 4.230648 32 H 6.305185 7.330631 9.053275 9.468565 10.898863 33 H 5.003985 6.455418 8.789819 8.599752 9.773825 34 H 2.962808 3.063374 4.266281 4.680922 6.028124 35 H 4.866816 5.269616 6.682041 6.286977 6.999466 36 H 1.085497 2.131482 4.486514 3.911609 4.944730 37 H 4.931650 3.482964 1.080108 2.212364 2.944661 38 H 6.293321 4.840437 2.722227 2.734420 2.162252 39 H 8.228319 6.868842 5.067705 4.654369 3.406352 40 H 6.951793 6.156552 5.896931 4.634909 3.406481 41 H 4.471493 3.734013 4.039327 2.676202 2.146871 42 H 2.751452 4.143652 6.478288 6.199562 7.344283 43 H 3.083855 4.111742 6.089259 6.130075 7.404825 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920918 13.241769 13.624814 12.751719 11.375622 33 H 11.052149 12.175057 12.160355 11.019387 9.770331 34 H 6.958758 8.237816 8.685557 7.971892 6.641750 35 H 8.127047 8.983150 8.853481 7.840517 6.847881 36 H 6.263532 7.328253 7.311891 6.226957 4.936438 37 H 2.911922 4.245800 5.282111 5.310806 4.312781 38 H 1.084578 2.133419 3.385940 3.874569 3.403679 39 H 2.149253 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603032 9.718203 9.743293 8.659616 7.392059 43 H 8.494808 9.710444 9.963991 9.061194 7.747575 31 32 33 34 35 31 C 0.000000 32 H 15.038362 0.000000 33 H 13.451063 4.167932 0.000000 34 H 10.082550 5.538384 6.120259 0.000000 35 H 9.980282 7.909664 7.018540 4.186001 0.000000 36 H 8.631216 6.871823 4.861297 3.973706 5.112447 37 H 6.624390 9.746586 9.767508 4.957665 7.475126 38 H 4.586960 11.773174 11.262430 6.851336 8.501742 39 H 2.673584 14.054989 13.153387 9.022009 9.904828 40 H 2.673909 13.227828 11.204164 8.587538 8.001008 41 H 4.600792 10.747724 8.889161 6.239811 6.156361 42 H 11.051654 5.193965 2.567905 4.797550 6.237051 43 H 11.325472 4.806534 3.519911 4.758666 7.294339 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612512 2.250520 0.000000 39 H 8.327194 4.698257 2.460650 0.000000 40 H 6.549933 6.332818 4.958746 4.300927 0.000000 41 H 4.134366 4.786126 4.295675 4.958126 2.483392 42 H 2.487266 7.485554 8.830534 10.684766 8.928141 43 H 3.236237 6.968638 8.521724 10.577305 9.503034 41 42 43 41 H 0.000000 42 H 6.577523 0.000000 43 H 7.124410 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270195 0.0637332 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7319327782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000078 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2547 1766. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000133 -0.000000196 -0.000000946 2 9 -0.000000142 0.000001129 0.000000362 3 9 -0.000000265 0.000001365 0.000000729 4 8 -0.000000011 0.000000872 -0.000001028 5 1 -0.000000100 0.000001305 -0.000000920 6 7 -0.000000398 0.000002750 -0.000000306 7 7 -0.000000190 0.000001988 -0.000000770 8 7 -0.000000348 0.000001806 -0.000000453 9 7 0.000000084 -0.000000565 -0.000000104 10 7 0.000000478 -0.000003800 0.000000901 11 6 -0.000000436 0.000002547 -0.000000680 12 6 -0.000000203 0.000002245 -0.000000009 13 6 -0.000000132 0.000001170 -0.000000363 14 6 -0.000000045 0.000000943 -0.000000350 15 6 -0.000000091 0.000000878 0.000000148 16 6 -0.000000188 0.000000933 0.000000017 17 6 -0.000000400 0.000001260 0.000000488 18 6 -0.000000226 0.000000921 0.000001164 19 6 -0.000000477 0.000001140 0.000001082 20 6 -0.000000345 0.000001139 0.000000751 21 6 -0.000000066 0.000000250 -0.000000037 22 6 0.000000152 -0.000000183 -0.000000215 23 6 0.000000300 -0.000001021 -0.000000790 24 6 0.000000221 -0.000001126 -0.000000400 25 6 0.000000280 -0.000001670 -0.000000005 26 6 0.000000328 -0.000002190 -0.000000257 27 6 0.000000421 -0.000002635 -0.000000061 28 6 0.000000375 -0.000002807 0.000000435 29 6 0.000000284 -0.000002325 0.000000834 30 6 0.000000270 -0.000001700 0.000000533 31 6 0.000000479 -0.000003370 0.000000779 32 1 -0.000000356 0.000002902 -0.000000988 33 1 -0.000000378 0.000002157 0.000000256 34 1 -0.000000101 0.000000801 -0.000000367 35 1 -0.000000285 0.000000825 0.000001389 36 1 -0.000000058 0.000000173 0.000000206 37 1 0.000000338 -0.000001122 -0.000001106 38 1 0.000000419 -0.000002044 -0.000000775 39 1 0.000000521 -0.000003019 -0.000000337 40 1 0.000000250 -0.000002422 0.000001204 41 1 0.000000155 -0.000001439 0.000000759 42 1 -0.000000160 0.000001081 0.000000011 43 1 -0.000000090 0.000001053 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003800 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 0.000000196 RMS 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 53 119 121 132 DE= 3.77D-11 DEPred=-1.13D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00060 0.00220 0.00297 0.00608 0.00832 Eigenvalues --- 0.01126 0.01543 0.01634 0.01702 0.01798 Eigenvalues --- 0.01820 0.01908 0.01967 0.02027 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02187 0.02196 Eigenvalues --- 0.02206 0.02209 0.02246 0.02268 0.02348 Eigenvalues --- 0.02500 0.02570 0.02580 0.02619 0.02998 Eigenvalues --- 0.03104 0.03544 0.04851 0.05314 0.05713 Eigenvalues --- 0.05998 0.06111 0.06796 0.07041 0.07491 Eigenvalues --- 0.07848 0.08108 0.09159 0.10625 0.12282 Eigenvalues --- 0.13002 0.14252 0.15438 0.15795 0.15889 Eigenvalues --- 0.15973 0.15997 0.16006 0.16021 0.16105 Eigenvalues --- 0.16487 0.17087 0.18382 0.19412 0.21174 Eigenvalues --- 0.21967 0.22226 0.22774 0.22994 0.23840 Eigenvalues --- 0.23996 0.24335 0.24371 0.24783 0.24985 Eigenvalues --- 0.25378 0.25612 0.26060 0.27660 0.28877 Eigenvalues --- 0.29547 0.30196 0.31197 0.32031 0.32281 Eigenvalues --- 0.32692 0.33314 0.34360 0.34720 0.34878 Eigenvalues --- 0.35077 0.35121 0.35309 0.35357 0.35420 Eigenvalues --- 0.35450 0.35466 0.35573 0.35797 0.35969 Eigenvalues --- 0.36126 0.36317 0.38987 0.40232 0.42273 Eigenvalues --- 0.42532 0.43772 0.45486 0.45807 0.46364 Eigenvalues --- 0.46536 0.47864 0.48252 0.49239 0.49775 Eigenvalues --- 0.50548 0.51451 0.52069 0.52214 0.53678 Eigenvalues --- 0.55442 0.55564 0.56841 0.59212 0.60381 Eigenvalues --- 0.64312 0.67152 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.25755681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22276 0.77724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 -0.00000 1.55333 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 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0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12552 -0.00000 -0.00001 -0.00000 -0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12910 0.00000 0.00001 0.00000 0.00001 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14048 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.755316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612464 5.315372 7.281418 2 9 0 -1.115665 7.945809 3.831338 3 9 0 3.888868 9.618386 3.864493 4 8 0 3.105083 5.629128 4.901136 5 1 0 3.257141 5.388173 3.965632 6 7 0 5.277068 7.434513 0.956573 7 7 0 4.369514 6.034434 2.467816 8 7 0 4.958080 7.079221 3.088892 9 7 0 2.047202 7.544767 8.477738 10 7 0 -0.367725 9.397628 15.460576 11 6 0 4.583852 6.293986 1.190479 12 6 0 5.490531 7.902968 2.173903 13 6 0 4.934244 7.174464 4.540282 14 6 0 3.530655 6.931663 5.060431 15 6 0 2.415899 8.011409 4.920370 16 6 0 1.057799 7.521392 4.582092 17 6 0 0.114242 8.377788 4.147363 18 6 0 0.348412 9.808787 4.259078 19 6 0 1.637508 10.186844 4.202996 20 6 0 2.661780 9.350706 4.358438 21 6 0 3.062545 7.583974 6.292786 22 6 0 2.279386 6.924847 7.358513 23 6 0 0.980489 5.534072 8.859929 24 6 0 1.311170 6.769201 9.346577 25 6 0 0.950134 7.317847 10.667416 26 6 0 0.332481 6.522202 11.641506 27 6 0 -0.010105 7.052466 12.875032 28 6 0 0.268352 8.396461 13.151363 29 6 0 0.890044 9.200417 12.190008 30 6 0 1.226946 8.659696 10.958143 31 6 0 -0.083990 8.951148 14.430567 32 1 0 4.227311 5.638181 0.409543 33 1 0 6.007562 8.813864 2.438681 34 1 0 0.825959 6.470191 4.700492 35 1 0 -0.477033 10.446117 4.570748 36 1 0 3.689882 8.376073 6.689436 37 1 0 0.405162 4.750915 9.331414 38 1 0 0.122594 5.476845 11.442802 39 1 0 -0.487286 6.433499 13.626298 40 1 0 1.103943 10.240046 12.411324 41 1 0 1.708161 9.272579 10.205386 42 1 0 5.317383 8.152113 4.821930 43 1 0 5.576959 6.395810 4.960062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947547 5.276738 0.000000 4 O 2.827030 4.932159 4.195607 0.000000 5 H 3.701986 5.067639 4.278318 0.977931 0.000000 6 N 7.610766 7.027997 3.892608 4.851444 4.161977 7 N 5.593670 5.966551 3.876395 2.772022 1.974457 8 N 5.646379 6.180015 2.862190 2.969949 2.553726 9 N 2.567174 5.635032 5.382718 4.192954 5.145284 10 N 9.353319 11.743353 12.354612 11.737281 12.702327 11 C 6.847363 6.495164 4.322614 4.049416 3.206577 12 C 6.915329 6.811076 2.892417 4.277676 3.810843 13 C 4.690872 6.139949 2.742673 2.421592 2.516691 14 C 3.350319 4.911970 2.962611 1.379523 1.912004 15 C 3.672693 3.696246 2.422166 2.480042 2.915576 16 C 3.529949 2.338313 3.595453 2.806034 3.125340 17 C 4.630914 1.341323 3.983328 4.131397 4.341502 18 C 5.560859 2.407731 3.567461 5.047873 5.299872 19 C 5.762686 3.569359 2.346561 4.838796 5.070187 20 C 5.092033 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862827 3.273873 2.399984 3.205473 22 C 1.743887 5.000970 4.696143 2.898166 3.850846 23 C 1.714327 5.957940 7.077758 4.493882 5.399868 24 C 2.543477 6.139364 6.694447 4.927458 5.886307 25 C 3.989182 7.168949 7.759407 6.383226 7.345736 26 C 4.701613 8.069851 9.094843 7.342853 8.292087 27 C 6.077725 9.154710 10.147696 8.678324 9.634427 28 C 6.764318 9.432998 10.042270 9.152673 10.117328 29 C 6.301565 8.687017 8.858998 8.413570 9.368923 30 C 4.985121 7.535834 7.637066 7.028447 7.982466 31 C 8.197997 10.696668 11.307994 10.583764 11.548715 32 H 7.359640 6.751387 5.281407 4.629674 3.694523 33 H 7.416768 7.309814 2.677510 4.962924 4.650995 34 H 2.934855 2.588973 4.471178 2.437632 2.760693 35 H 6.167518 2.684421 4.499447 6.011996 6.316092 36 H 3.746198 5.607774 3.092449 3.329521 4.066192 37 H 2.445132 6.539961 8.106522 5.261958 6.109951 38 H 4.422997 8.097126 9.421674 7.191094 8.108103 39 H 6.776183 9.930920 11.161858 9.469983 10.413545 40 H 7.129301 9.154580 9.010581 9.037037 9.975302 41 H 4.921203 7.096675 6.714312 6.584922 7.511490 42 H 5.274714 6.512138 2.259933 3.356485 3.552071 43 H 4.719456 6.961877 3.799331 2.588715 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142443 0.000000 10 N 15.687052 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420324 12 C 1.321707 2.198747 1.341367 7.191881 14.597563 13 C 3.609449 2.431811 1.454707 4.896498 12.341238 14 C 4.488259 2.868860 2.438500 3.775515 11.377230 15 C 4.922478 3.706760 3.268941 3.606738 10.989363 16 C 5.563647 4.201031 4.199686 4.019393 11.130758 17 C 6.142124 5.139993 5.125369 4.814811 11.369307 18 C 6.390256 5.798588 5.483513 5.080233 11.231894 19 C 5.600088 5.264714 4.682387 5.042007 11.461977 20 C 4.699384 4.181922 3.470503 4.539576 11.508152 21 C 5.779413 4.328931 3.756696 2.409662 9.955123 22 C 7.087362 5.392624 5.042708 1.300336 8.874979 23 C 9.194308 7.252238 7.177297 2.307995 7.766163 24 C 9.303933 7.563776 7.249462 1.377726 6.863548 25 C 10.631860 8.976233 8.576399 2.459623 5.388563 26 C 11.808855 10.034548 9.739284 3.741034 4.831527 27 C 13.044149 11.337001 10.975068 4.879659 3.508947 28 C 13.218377 11.684900 11.179535 5.072718 2.596034 29 C 12.188292 10.800518 10.192091 4.226245 3.509628 30 C 10.859832 9.426207 8.851236 2.840474 4.833159 31 C 14.580454 13.093828 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179660 33 H 2.152411 3.226342 2.129124 7.332480 14.510507 34 H 5.895695 4.210879 4.476896 4.112631 11.214908 35 H 7.432476 6.882898 6.562952 5.482168 10.940733 36 H 6.022576 4.875167 4.031634 2.566610 9.718057 37 H 10.053613 8.029476 8.069645 3.351218 7.730195 38 H 11.847450 9.944728 9.784547 4.095367 5.635198 39 H 13.955348 12.176185 11.878801 5.845188 3.487826 40 H 12.509888 11.279383 10.571326 4.860799 3.489042 41 H 10.082466 8.799908 8.125102 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126522 43 H 4.146899 2.792814 2.085987 5.114032 12.434266 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621683 1.516433 0.000000 15 C 4.643453 4.124101 2.680860 1.558252 0.000000 16 C 5.044068 5.059061 3.892164 2.586814 1.482898 17 C 5.750027 5.746694 4.983452 3.820582 2.455483 18 C 6.301515 5.866984 5.296092 4.364250 2.818222 19 C 5.736771 4.917224 4.478467 3.862046 2.419304 20 C 4.803526 3.856160 3.151697 2.664490 1.473072 21 C 5.478319 4.791875 2.596580 1.470828 1.576190 22 C 6.614620 6.176435 3.879820 2.616659 2.672788 23 C 8.507771 8.405658 6.081317 4.784641 4.870084 24 C 8.801035 8.378529 6.032527 4.829447 4.728088 25 C 10.201203 9.648696 7.309957 6.184376 5.971435 26 C 11.284955 10.869568 8.486993 7.328474 7.192499 27 C 12.578097 12.062110 9.691725 8.580184 8.371482 28 C 12.888239 12.166319 9.869880 8.845984 8.515249 29 C 11.961656 11.098208 8.886977 7.934163 7.522607 30 C 10.595879 9.793552 7.559028 6.563244 6.187777 31 C 14.288079 13.505546 11.231964 10.244190 9.878077 32 H 1.080307 3.136552 4.463510 4.877416 5.409343 33 H 3.151943 1.080351 2.873390 4.068332 4.438779 34 H 5.145192 5.494973 4.171291 2.767289 2.225221 35 H 7.367426 6.915511 6.323493 5.352825 3.797248 36 H 5.947504 4.884281 2.758834 2.182964 2.210341 37 H 9.279944 9.328793 7.024324 5.724130 5.842191 38 H 11.210740 10.982409 8.583628 7.380111 7.363789 39 H 13.430768 13.001961 10.606494 9.474497 9.311899 40 H 12.393084 11.380196 9.274821 8.418429 7.924799 41 H 9.920190 8.982587 6.848584 5.939018 5.479309 42 H 4.144652 2.665352 1.087160 2.176873 2.906561 43 H 3.899537 3.168861 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731684 4.056140 3.629446 2.650218 22 C 3.091384 4.136469 4.653200 4.583658 3.877044 23 C 4.717552 5.571838 6.311936 6.615661 6.136518 24 C 4.830145 5.572433 6.004051 6.184109 5.776664 25 C 6.089679 6.658325 6.901713 7.105797 6.845835 26 C 7.166574 7.723536 8.080973 8.394291 8.152861 27 C 8.374554 8.828598 9.053203 9.367131 9.217009 28 C 8.649935 9.005338 9.004099 9.227856 9.162675 29 C 7.792795 8.121744 7.972649 8.082333 8.030886 30 C 6.479071 6.906830 6.853444 6.937777 6.789134 31 C 10.017003 10.301084 10.216736 10.444793 10.447329 32 H 5.567985 6.196296 6.874499 6.464341 5.641587 33 H 5.546608 6.151502 6.027413 4.908692 3.894602 34 H 1.082954 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373183 3.697772 2.727720 37 H 5.536925 6.333501 7.163371 7.574211 7.140091 38 H 7.219704 7.851049 8.391818 8.768914 8.464189 39 H 9.239505 9.694963 9.991785 10.363444 10.213714 40 H 8.287948 8.528808 8.198532 8.225823 8.250258 41 H 5.925459 6.327786 6.123317 6.072030 5.924719 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230649 32 H 6.305183 7.330628 9.053271 9.468562 10.898859 33 H 5.003986 6.455419 8.789819 8.599754 9.773829 34 H 2.962807 3.063371 4.266276 4.680912 6.028111 35 H 4.866815 5.269614 6.682038 6.286965 6.999446 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751453 4.143653 6.478288 6.199566 7.344288 43 H 3.083855 4.111743 6.089260 6.130081 7.404833 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241764 13.624810 12.751715 11.375618 33 H 11.052160 12.175067 12.160358 11.019383 9.770327 34 H 6.958728 8.237788 8.685543 7.971894 6.641755 35 H 8.126995 8.983096 8.853454 7.840523 6.847895 36 H 6.263543 7.328262 7.311893 6.226952 4.936431 37 H 2.911917 4.245799 5.282114 5.310813 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603050 9.718220 9.743299 8.659610 7.392051 43 H 8.494835 9.710470 9.964001 9.061187 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451066 4.167932 0.000000 34 H 10.082535 5.538382 6.120261 0.000000 35 H 9.980253 7.909660 7.018542 4.186001 0.000000 36 H 8.631218 6.871822 4.861299 3.973705 5.112446 37 H 6.624393 9.746581 9.767508 4.957663 7.475128 38 H 4.586959 11.773170 11.262449 6.851292 8.501668 39 H 2.673584 14.054984 13.153402 9.021972 9.904757 40 H 2.673909 13.227824 11.204154 8.587549 8.001037 41 H 4.600792 10.747721 8.889149 6.239833 6.156412 42 H 11.051660 5.193965 2.567905 4.797551 6.237051 43 H 11.325483 4.806535 3.519910 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612530 2.250506 0.000000 39 H 8.327207 4.698252 2.460649 0.000000 40 H 6.549922 6.332826 4.958746 4.300927 0.000000 41 H 4.134349 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830563 10.684789 8.928126 43 H 3.236238 6.968635 8.521767 10.577341 9.503016 41 42 43 41 H 0.000000 42 H 6.577501 0.000000 43 H 7.124382 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270200 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323656507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000051 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2101 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2669 608. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000144 -0.000000208 -0.000000951 2 9 -0.000000197 0.000001132 0.000000390 3 9 -0.000000314 0.000001392 0.000000732 4 8 -0.000000010 0.000000895 -0.000000911 5 1 -0.000000088 0.000001331 -0.000001015 6 7 -0.000000398 0.000002744 -0.000000307 7 7 -0.000000219 0.000002022 -0.000000796 8 7 -0.000000290 0.000001785 -0.000000430 9 7 0.000000084 -0.000000655 0.000000051 10 7 0.000000487 -0.000003795 0.000000948 11 6 -0.000000347 0.000002602 -0.000000702 12 6 -0.000000298 0.000002189 -0.000000075 13 6 -0.000000129 0.000001167 -0.000000369 14 6 -0.000000077 0.000000857 -0.000000409 15 6 -0.000000131 0.000000839 0.000000178 16 6 -0.000000208 0.000000919 0.000000029 17 6 -0.000000278 0.000001113 0.000000474 18 6 -0.000000269 0.000001021 0.000001087 19 6 -0.000000396 0.000001081 0.000001160 20 6 -0.000000277 0.000001210 0.000000694 21 6 -0.000000055 0.000000311 -0.000000039 22 6 0.000000063 -0.000000233 -0.000000284 23 6 0.000000286 -0.000000875 -0.000000788 24 6 0.000000220 -0.000001100 -0.000000328 25 6 0.000000289 -0.000001675 -0.000000039 26 6 0.000000392 -0.000002117 -0.000000327 27 6 0.000000445 -0.000002636 -0.000000066 28 6 0.000000383 -0.000002785 0.000000464 29 6 0.000000266 -0.000002348 0.000000801 30 6 0.000000218 -0.000001794 0.000000531 31 6 0.000000462 -0.000003374 0.000000724 32 1 -0.000000343 0.000002901 -0.000000984 33 1 -0.000000386 0.000002140 0.000000250 34 1 -0.000000092 0.000000839 -0.000000379 35 1 -0.000000317 0.000000846 0.000001408 36 1 -0.000000044 0.000000204 0.000000235 37 1 0.000000331 -0.000001132 -0.000001102 38 1 0.000000442 -0.000002064 -0.000000763 39 1 0.000000543 -0.000003024 -0.000000312 40 1 0.000000224 -0.000002420 0.000001204 41 1 0.000000130 -0.000001432 0.000000747 42 1 -0.000000180 0.000001089 0.000000021 43 1 -0.000000066 0.000001035 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003795 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 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 51 53 119 121 133 DE= -3.73D-11 DEPred=-2.76D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00219 0.00295 0.00614 0.00836 Eigenvalues --- 0.01134 0.01542 0.01626 0.01701 0.01786 Eigenvalues --- 0.01820 0.01909 0.01967 0.02030 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02186 0.02195 Eigenvalues --- 0.02203 0.02207 0.02246 0.02269 0.02348 Eigenvalues --- 0.02498 0.02573 0.02575 0.02622 0.02997 Eigenvalues --- 0.03083 0.03551 0.04857 0.05317 0.05715 Eigenvalues --- 0.05972 0.06082 0.06794 0.07069 0.07488 Eigenvalues --- 0.07847 0.08111 0.09162 0.10575 0.12248 Eigenvalues --- 0.12984 0.14280 0.15459 0.15809 0.15890 Eigenvalues --- 0.15974 0.15997 0.16006 0.16021 0.16106 Eigenvalues --- 0.16488 0.17034 0.18383 0.19417 0.21171 Eigenvalues --- 0.21975 0.22227 0.22818 0.23018 0.23829 Eigenvalues --- 0.24002 0.24335 0.24387 0.24782 0.24985 Eigenvalues --- 0.25379 0.25629 0.26058 0.27653 0.28800 Eigenvalues --- 0.29621 0.30398 0.31244 0.32026 0.32486 Eigenvalues --- 0.33000 0.33312 0.34367 0.34711 0.34885 Eigenvalues --- 0.35088 0.35123 0.35311 0.35356 0.35419 Eigenvalues --- 0.35447 0.35467 0.35575 0.35800 0.35970 Eigenvalues --- 0.36132 0.36423 0.38811 0.40235 0.42283 Eigenvalues --- 0.42529 0.44029 0.45544 0.45838 0.46365 Eigenvalues --- 0.46571 0.47829 0.48304 0.49268 0.49917 Eigenvalues --- 0.50470 0.51287 0.52030 0.52166 0.53424 Eigenvalues --- 0.55273 0.55462 0.56858 0.59098 0.60436 Eigenvalues --- 0.64306 0.67255 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.27165699D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93424 0.06576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 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0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13853 D3 -0.01047 0.00000 -0.00000 0.00000 0.00000 -0.01047 D4 3.12687 -0.00000 -0.00000 -0.00000 -0.00000 3.12687 D5 -0.89312 -0.00000 -0.00000 -0.00000 -0.00000 -0.89313 D6 1.65300 0.00000 0.00000 -0.00000 -0.00000 1.65300 D7 2.87283 -0.00000 -0.00000 -0.00000 -0.00000 2.87283 D8 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00702 D9 3.13433 0.00000 -0.00000 0.00000 0.00000 3.13433 D10 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 0.00000 -0.00000 0.00000 0.00000 -3.12955 D12 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D13 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D14 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D15 -3.13625 0.00000 -0.00000 0.00000 0.00000 -3.13625 D16 -0.00327 0.00000 -0.00000 0.00000 0.00000 -0.00327 D17 3.13253 -0.00000 0.00000 -0.00000 -0.00000 3.13253 D18 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0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.361384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612472 5.315367 7.281420 2 9 0 -1.115666 7.945814 3.831355 3 9 0 3.888868 9.618383 3.864489 4 8 0 3.105085 5.629126 4.901135 5 1 0 3.257137 5.388173 3.965629 6 7 0 5.277068 7.434514 0.956569 7 7 0 4.369503 6.034439 2.467811 8 7 0 4.958079 7.079221 3.088888 9 7 0 2.047206 7.544765 8.477737 10 7 0 -0.367739 9.397634 15.460567 11 6 0 4.583843 6.293992 1.190474 12 6 0 5.490536 7.902964 2.173901 13 6 0 4.934246 7.174461 4.540278 14 6 0 3.530658 6.931661 5.060430 15 6 0 2.415902 8.011408 4.920372 16 6 0 1.057800 7.521392 4.582098 17 6 0 0.114243 8.377791 4.147375 18 6 0 0.348415 9.808789 4.259093 19 6 0 1.637511 10.186844 4.203006 20 6 0 2.661783 9.350705 4.358441 21 6 0 3.062550 7.583971 6.292786 22 6 0 2.279392 6.924844 7.358514 23 6 0 0.980496 5.534069 8.859930 24 6 0 1.311173 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332485 6.522201 11.641506 27 6 0 -0.010104 7.052467 12.875030 28 6 0 0.268345 8.396464 13.151358 29 6 0 0.890032 9.200420 12.190001 30 6 0 1.226939 8.659698 10.958137 31 6 0 -0.084001 8.951152 14.430560 32 1 0 4.227295 5.638190 0.409538 33 1 0 6.007575 8.813856 2.438679 34 1 0 0.825960 6.470192 4.700497 35 1 0 -0.477027 10.446120 4.570768 36 1 0 3.689889 8.376068 6.689437 37 1 0 0.405169 4.750912 9.331416 38 1 0 0.122605 5.476842 11.442806 39 1 0 -0.487282 6.433498 13.626299 40 1 0 1.103926 10.240051 12.411314 41 1 0 1.708151 9.272582 10.205379 42 1 0 5.317386 8.152109 4.821927 43 1 0 5.576961 6.395806 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932161 4.195607 0.000000 5 H 3.701986 5.067639 4.278316 0.977931 0.000000 6 N 7.610768 7.028006 3.892606 4.851446 4.161979 7 N 5.593668 5.966548 3.876387 2.772021 1.974456 8 N 5.646379 6.180018 2.862187 2.969950 2.553727 9 N 2.567174 5.635022 5.382720 4.192955 5.145284 10 N 9.353319 11.743328 12.354613 11.737281 12.702327 11 C 6.847363 6.495165 4.322606 4.049417 3.206578 12 C 6.915331 6.811087 2.892420 4.277678 3.810845 13 C 4.690871 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915574 16 C 3.529950 2.338313 3.595453 2.806035 3.125338 17 C 4.630914 1.341323 3.983327 4.131398 4.341501 18 C 5.560858 2.407732 3.567461 5.047874 5.299871 19 C 5.762686 3.569359 2.346561 4.838796 5.070185 20 C 5.092035 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000966 4.696145 2.898167 3.850846 23 C 1.714327 5.957934 7.077760 4.493882 5.399867 24 C 2.543477 6.139353 6.694449 4.927458 5.886307 25 C 3.989182 7.168933 7.759408 6.383226 7.345736 26 C 4.701613 8.069838 9.094845 7.342854 8.292087 27 C 6.077725 9.154693 10.147698 8.678324 9.634426 28 C 6.764318 9.432976 10.042271 9.152674 10.117327 29 C 6.301565 8.686992 8.858999 8.413571 9.368923 30 C 4.985121 7.535812 7.637067 7.028448 7.982465 31 C 8.197997 10.696644 11.307995 10.583765 11.548715 32 H 7.359639 6.751385 5.281397 4.629674 3.694523 33 H 7.416771 7.309829 2.677520 4.962926 4.650998 34 H 2.934857 2.588973 4.471177 2.437633 2.760691 35 H 6.167517 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092453 3.329521 4.066192 37 H 2.445132 6.539955 8.106523 5.261958 6.109950 38 H 4.422997 8.097118 9.421676 7.191094 8.108102 39 H 6.776183 9.930906 11.161859 9.469984 10.413545 40 H 7.129301 9.154551 9.010582 9.037038 9.975301 41 H 4.921203 7.096650 6.714312 6.584923 7.511489 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719455 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142444 0.000000 10 N 15.687053 14.232508 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896500 12.341242 14 C 4.488260 2.868858 2.438500 3.775515 11.377231 15 C 4.922480 3.706754 3.268940 3.606735 10.989358 16 C 5.563652 4.201026 4.199687 4.019387 11.130747 17 C 6.142131 5.139988 5.125371 4.814802 11.369287 18 C 6.390264 5.798583 5.483514 5.080222 11.231872 19 C 5.600093 5.264708 4.682387 5.042000 11.461962 20 C 4.699386 4.181915 3.470502 4.539574 11.508146 21 C 5.779415 4.328928 3.756696 2.409662 9.955123 22 C 7.087364 5.392622 5.042708 1.300336 8.874979 23 C 9.194310 7.252236 7.177297 2.307995 7.766163 24 C 9.303934 7.563774 7.249462 1.377726 6.863548 25 C 10.631862 8.976231 8.576400 2.459623 5.388563 26 C 11.808856 10.034546 9.739285 3.741034 4.831527 27 C 13.044150 11.337000 10.975069 4.879658 3.508947 28 C 13.218378 11.684898 11.179537 5.072718 2.596034 29 C 12.188293 10.800516 10.192093 4.226245 3.509628 30 C 10.859833 9.426205 8.851237 2.840475 4.833159 31 C 14.580455 13.093827 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179655 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895699 4.210875 4.476897 4.112626 11.214899 35 H 7.432484 6.882893 6.562954 5.482155 10.940703 36 H 6.022577 4.875165 4.031634 2.566611 9.718059 37 H 10.053615 8.029475 8.069645 3.351218 7.730194 38 H 11.847452 9.944727 9.784547 4.095366 5.635198 39 H 13.955350 12.176184 11.878802 5.845188 3.487826 40 H 12.509889 11.279381 10.571328 4.860799 3.489042 41 H 10.082467 8.799905 8.125104 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126527 43 H 4.146898 2.792818 2.085987 5.114035 12.434273 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643450 4.124105 2.680859 1.558252 0.000000 16 C 5.044066 5.059067 3.892164 2.586814 1.482898 17 C 5.750027 5.746703 4.983453 3.820583 2.455483 18 C 6.301514 5.866993 5.296092 4.364250 2.818222 19 C 5.736769 4.917233 4.478466 3.862046 2.419304 20 C 4.803522 3.856166 3.151696 2.664490 1.473072 21 C 5.478318 4.791878 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879821 2.616659 2.672787 23 C 8.507770 8.405660 6.081317 4.784641 4.870084 24 C 8.801034 8.378531 6.032528 4.829447 4.728086 25 C 10.201202 9.648699 7.309959 6.184377 5.971432 26 C 11.284955 10.869570 8.486995 7.328474 7.192496 27 C 12.578096 12.062113 9.691727 8.580185 8.371479 28 C 12.888237 12.166322 9.869884 8.845985 8.515245 29 C 11.961654 11.098211 8.886981 7.934164 7.522601 30 C 10.595877 9.793555 7.559032 6.563245 6.187772 31 C 14.288077 13.505550 11.231968 10.244191 9.878072 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873389 4.068335 4.438787 34 H 5.145191 5.494979 4.171292 2.767290 2.225221 35 H 7.367426 6.915521 6.323492 5.352825 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328795 7.024324 5.724130 5.842190 38 H 11.210740 10.982411 8.583629 7.380111 7.363788 39 H 13.430767 13.001964 10.606496 9.474498 9.311897 40 H 12.393081 11.380200 9.274826 8.418430 7.924793 41 H 9.920187 8.982591 6.848588 5.939019 5.479303 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091382 4.136465 4.653195 4.583655 3.877044 23 C 4.717550 5.571833 6.311930 6.615658 6.136517 24 C 4.830140 5.572424 6.004041 6.184102 5.776662 25 C 6.089672 6.658312 6.901699 7.105788 6.845831 26 C 7.166569 7.723525 8.080962 8.394283 8.152859 27 C 8.374547 8.828585 9.053189 9.367122 9.217005 28 C 8.649925 9.005321 9.004080 9.227843 9.162670 29 C 7.792783 8.121724 7.972626 8.082317 8.030879 30 C 6.479060 6.906811 6.853423 6.937763 6.789128 31 C 10.016992 10.301065 10.216715 10.444779 10.447323 32 H 5.567981 6.196293 6.874495 6.464335 5.641581 33 H 5.546618 6.151517 6.027428 4.908706 3.894613 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333496 7.163365 7.574207 7.140090 38 H 7.219701 7.851043 8.391811 8.768909 8.464187 39 H 9.239500 9.694952 9.991772 10.363436 10.213711 40 H 8.287934 8.528785 8.198505 8.225805 8.250250 41 H 5.925446 6.327764 6.123293 6.072014 5.924711 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721926 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772633 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305181 7.330626 9.053269 9.468560 10.898857 33 H 5.003991 6.455423 8.789823 8.599759 9.773834 34 H 2.962807 3.063369 4.266274 4.680908 6.028105 35 H 4.866811 5.269607 6.682030 6.286951 6.999427 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868844 5.067703 4.654369 3.406352 40 H 6.951788 6.156550 5.896934 4.634909 3.406481 41 H 4.471486 3.734010 4.039331 2.676202 2.146871 42 H 2.751453 4.143653 6.478288 6.199567 7.344290 43 H 3.083855 4.111744 6.089261 6.130084 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624806 12.751711 11.375614 33 H 11.052165 12.175072 12.160364 11.019389 9.770333 34 H 6.958724 8.237782 8.685535 7.971884 6.641745 35 H 8.126979 8.983077 8.853428 7.840493 6.847867 36 H 6.263543 7.328263 7.311895 6.226954 4.936433 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603052 9.718222 9.743302 8.659615 7.392055 43 H 8.494838 9.710474 9.964008 9.061195 7.747572 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082526 5.538379 6.120270 0.000000 35 H 9.980225 7.909657 7.018558 4.186002 0.000000 36 H 8.631220 6.871820 4.861303 3.973705 5.112442 37 H 6.624392 9.746580 9.767511 4.957661 7.475121 38 H 4.586959 11.773170 11.262452 6.851290 8.501658 39 H 2.673584 14.054982 13.153406 9.021967 9.904740 40 H 2.673909 13.227819 11.204162 8.587538 8.001002 41 H 4.600792 10.747716 8.889156 6.239822 6.156381 42 H 11.051664 5.193964 2.567905 4.797551 6.237049 43 H 11.325490 4.806538 3.519905 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612529 2.250507 0.000000 39 H 8.327208 4.698253 2.460649 0.000000 40 H 6.549925 6.332826 4.958746 4.300927 0.000000 41 H 4.134353 4.786133 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830563 10.684791 8.928132 43 H 3.236238 6.968636 8.521768 10.577344 9.503026 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124390 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326799420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3014 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3400 2642. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 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 0.000000151 -0.000000178 -0.000000910 2 9 -0.000000210 0.000001129 0.000000381 3 9 -0.000000313 0.000001412 0.000000761 4 8 -0.000000033 0.000000929 -0.000000901 5 1 -0.000000070 0.000001316 -0.000001020 6 7 -0.000000424 0.000002732 -0.000000291 7 7 -0.000000162 0.000002023 -0.000000829 8 7 -0.000000232 0.000001789 -0.000000409 9 7 0.000000153 -0.000000667 -0.000000075 10 7 0.000000503 -0.000003815 0.000000961 11 6 -0.000000313 0.000002558 -0.000000716 12 6 -0.000000403 0.000002243 -0.000000089 13 6 -0.000000143 0.000001179 -0.000000391 14 6 -0.000000096 0.000000843 -0.000000344 15 6 -0.000000145 0.000000904 0.000000175 16 6 -0.000000159 0.000000928 0.000000058 17 6 -0.000000277 0.000001097 0.000000463 18 6 -0.000000309 0.000001006 0.000001067 19 6 -0.000000341 0.000001131 0.000001140 20 6 -0.000000314 0.000001096 0.000000735 21 6 -0.000000021 0.000000316 -0.000000075 22 6 0.000000053 -0.000000155 -0.000000284 23 6 0.000000232 -0.000000953 -0.000000815 24 6 0.000000223 -0.000001112 -0.000000314 25 6 0.000000268 -0.000001676 -0.000000025 26 6 0.000000345 -0.000002159 -0.000000270 27 6 0.000000456 -0.000002583 -0.000000060 28 6 0.000000380 -0.000002767 0.000000535 29 6 0.000000248 -0.000002385 0.000000864 30 6 0.000000242 -0.000001722 0.000000544 31 6 0.000000474 -0.000003385 0.000000601 32 1 -0.000000331 0.000002892 -0.000000981 33 1 -0.000000390 0.000002148 0.000000258 34 1 -0.000000089 0.000000866 -0.000000384 35 1 -0.000000325 0.000000844 0.000001393 36 1 -0.000000071 0.000000170 0.000000226 37 1 0.000000334 -0.000001137 -0.000001085 38 1 0.000000421 -0.000002056 -0.000000779 39 1 0.000000525 -0.000003023 -0.000000337 40 1 0.000000256 -0.000002432 0.000001201 41 1 0.000000156 -0.000001444 0.000000746 42 1 -0.000000179 0.000001070 0.000000023 43 1 -0.000000071 0.000001028 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001121 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 0.000000035 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 51 53 119 121 134 DE= -2.27D-11 DEPred=-1.36D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00058 0.00225 0.00288 0.00602 0.00825 Eigenvalues --- 0.01122 0.01541 0.01634 0.01703 0.01795 Eigenvalues --- 0.01819 0.01908 0.01966 0.02023 0.02091 Eigenvalues --- 0.02108 0.02144 0.02154 0.02187 0.02195 Eigenvalues --- 0.02202 0.02206 0.02245 0.02268 0.02348 Eigenvalues --- 0.02501 0.02570 0.02581 0.02622 0.02996 Eigenvalues --- 0.03077 0.03536 0.04833 0.05312 0.05717 Eigenvalues --- 0.06009 0.06123 0.06795 0.07017 0.07491 Eigenvalues --- 0.07854 0.08106 0.09158 0.10676 0.12333 Eigenvalues --- 0.12997 0.14251 0.15433 0.15794 0.15889 Eigenvalues --- 0.15973 0.15996 0.16006 0.16022 0.16105 Eigenvalues --- 0.16483 0.17088 0.18378 0.19412 0.21177 Eigenvalues --- 0.21965 0.22227 0.22759 0.22983 0.23840 Eigenvalues --- 0.24002 0.24335 0.24370 0.24783 0.24985 Eigenvalues --- 0.25379 0.25615 0.26065 0.27647 0.28886 Eigenvalues --- 0.29538 0.30091 0.31161 0.32013 0.32244 Eigenvalues --- 0.32685 0.33309 0.34356 0.34721 0.34873 Eigenvalues --- 0.35077 0.35121 0.35310 0.35357 0.35419 Eigenvalues --- 0.35450 0.35465 0.35570 0.35796 0.35969 Eigenvalues --- 0.36127 0.36309 0.38978 0.40207 0.42242 Eigenvalues --- 0.42529 0.43806 0.45509 0.45816 0.46368 Eigenvalues --- 0.46535 0.47836 0.48249 0.49221 0.49779 Eigenvalues --- 0.50531 0.51475 0.52084 0.52240 0.53754 Eigenvalues --- 0.55414 0.55692 0.56827 0.59223 0.60363 Eigenvalues --- 0.64311 0.67119 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.28001931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09980 0.90020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.991194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612472 5.315368 7.281420 2 9 0 -1.115666 7.945810 3.831352 3 9 0 3.888867 9.618384 3.864489 4 8 0 3.105086 5.629126 4.901135 5 1 0 3.257139 5.388173 3.965630 6 7 0 5.277067 7.434514 0.956570 7 7 0 4.369507 6.034437 2.467812 8 7 0 4.958079 7.079222 3.088888 9 7 0 2.047205 7.544765 8.477738 10 7 0 -0.367736 9.397633 15.460569 11 6 0 4.583845 6.293990 1.190475 12 6 0 5.490534 7.902966 2.173901 13 6 0 4.934246 7.174463 4.540279 14 6 0 3.530658 6.931661 5.060430 15 6 0 2.415901 8.011408 4.920372 16 6 0 1.057800 7.521391 4.582097 17 6 0 0.114242 8.377788 4.147373 18 6 0 0.348413 9.808787 4.259090 19 6 0 1.637509 10.186843 4.203004 20 6 0 2.661781 9.350705 4.358440 21 6 0 3.062549 7.583972 6.292786 22 6 0 2.279392 6.924845 7.358514 23 6 0 0.980495 5.534069 8.859930 24 6 0 1.311173 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332480 6.522203 11.641504 27 6 0 -0.010109 7.052468 12.875029 28 6 0 0.268347 8.396464 13.151359 29 6 0 0.890040 9.200418 12.190004 30 6 0 1.226945 8.659696 10.958140 31 6 0 -0.083999 8.951151 14.430562 32 1 0 4.227300 5.638188 0.409539 33 1 0 6.007570 8.813859 2.438679 34 1 0 0.825961 6.470190 4.700496 35 1 0 -0.477030 10.446117 4.570764 36 1 0 3.689887 8.376070 6.689436 37 1 0 0.405170 4.750912 9.331416 38 1 0 0.122594 5.476845 11.442802 39 1 0 -0.487291 6.433501 13.626295 40 1 0 1.103938 10.240048 12.411319 41 1 0 1.708161 9.272579 10.205383 42 1 0 5.317385 8.152112 4.821927 43 1 0 5.576961 6.395809 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067639 4.278317 0.977931 0.000000 6 N 7.610767 7.028004 3.892606 4.851446 4.161978 7 N 5.593669 5.966549 3.876389 2.772021 1.974456 8 N 5.646379 6.180017 2.862188 2.969949 2.553726 9 N 2.567174 5.635024 5.382720 4.192955 5.145284 10 N 9.353319 11.743333 12.354613 11.737281 12.702327 11 C 6.847363 6.495165 4.322608 4.049416 3.206577 12 C 6.915330 6.811084 2.892419 4.277677 3.810844 13 C 4.690871 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962611 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915574 16 C 3.529950 2.338312 3.595453 2.806034 3.125339 17 C 4.630914 1.341323 3.983327 4.131398 4.341501 18 C 5.560858 2.407732 3.567461 5.047874 5.299872 19 C 5.762686 3.569359 2.346561 4.838796 5.070186 20 C 5.092034 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000966 4.696145 2.898167 3.850846 23 C 1.714327 5.957935 7.077759 4.493882 5.399867 24 C 2.543477 6.139354 6.694449 4.927458 5.886307 25 C 3.989182 7.168935 7.759408 6.383226 7.345736 26 C 4.701613 8.069837 9.094844 7.342854 8.292087 27 C 6.077725 9.154693 10.147697 8.678325 9.634427 28 C 6.764318 9.432980 10.042271 9.152674 10.117327 29 C 6.301565 8.687000 8.858999 8.413571 9.368923 30 C 4.985121 7.535819 7.637067 7.028447 7.982465 31 C 8.197997 10.696649 11.307995 10.583765 11.548715 32 H 7.359639 6.751386 5.281400 4.629674 3.694523 33 H 7.416770 7.309825 2.677517 4.962925 4.650997 34 H 2.934857 2.588973 4.471177 2.437633 2.760692 35 H 6.167517 2.684422 4.499447 6.011996 6.316091 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539956 8.106523 5.261958 6.109951 38 H 4.422997 8.097113 9.421676 7.191095 8.108103 39 H 6.776183 9.930904 11.161859 9.469984 10.413545 40 H 7.129301 9.154562 9.010582 9.037038 9.975301 41 H 4.921203 7.096661 6.714313 6.584922 7.511489 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719455 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142444 0.000000 10 N 15.687053 14.232508 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896499 12.341241 14 C 4.488260 2.868858 2.438500 3.775515 11.377230 15 C 4.922479 3.706755 3.268940 3.606736 10.989359 16 C 5.563651 4.201028 4.199686 4.019388 11.130749 17 C 6.142130 5.139990 5.125371 4.814803 11.369291 18 C 6.390262 5.798585 5.483514 5.080224 11.231876 19 C 5.600092 5.264710 4.682387 5.042001 11.461965 20 C 4.699386 4.181917 3.470502 4.539574 11.508147 21 C 5.779414 4.328929 3.756696 2.409662 9.955122 22 C 7.087363 5.392622 5.042708 1.300336 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563775 7.249462 1.377726 6.863548 25 C 10.631861 8.976232 8.576399 2.459623 5.388563 26 C 11.808856 10.034547 9.739286 3.741034 4.831527 27 C 13.044150 11.337001 10.975070 4.879659 3.508947 28 C 13.218378 11.684899 11.179536 5.072718 2.596034 29 C 12.188293 10.800516 10.192092 4.226245 3.509628 30 C 10.859833 9.426205 8.851236 2.840474 4.833159 31 C 14.580455 13.093827 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895698 4.210876 4.476897 4.112627 11.214900 35 H 7.432482 6.882895 6.562953 5.482157 10.940709 36 H 6.022576 4.875165 4.031634 2.566611 9.718059 37 H 10.053614 8.029475 8.069645 3.351218 7.730195 38 H 11.847452 9.944728 9.784549 4.095367 5.635198 39 H 13.955350 12.176185 11.878803 5.845188 3.487826 40 H 12.509888 11.279381 10.571326 4.860799 3.489042 41 H 10.082466 8.799905 8.125102 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126526 43 H 4.146898 2.792817 2.085987 5.114035 12.434272 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643451 4.124104 2.680859 1.558252 0.000000 16 C 5.044067 5.059065 3.892164 2.586814 1.482898 17 C 5.750027 5.746701 4.983453 3.820583 2.455483 18 C 6.301515 5.866991 5.296092 4.364250 2.818222 19 C 5.736770 4.917230 4.478467 3.862046 2.419304 20 C 4.803523 3.856164 3.151696 2.664490 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507770 8.405660 6.081317 4.784641 4.870084 24 C 8.801034 8.378530 6.032528 4.829447 4.728086 25 C 10.201202 9.648698 7.309959 6.184377 5.971432 26 C 11.284955 10.869570 8.486996 7.328474 7.192496 27 C 12.578096 12.062113 9.691727 8.580185 8.371479 28 C 12.888237 12.166321 9.869883 8.845985 8.515245 29 C 11.961654 11.098210 8.886979 7.934163 7.522603 30 C 10.595878 9.793554 7.559030 6.563244 6.187773 31 C 14.288078 13.505549 11.231967 10.244191 9.878073 32 H 1.080307 3.136552 4.463511 4.877415 5.409339 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145191 5.494977 4.171292 2.767290 2.225221 35 H 7.367426 6.915518 6.323492 5.352825 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328795 7.024324 5.724130 5.842190 38 H 11.210740 10.982412 8.583631 7.380112 7.363787 39 H 13.430767 13.001964 10.606497 9.474498 9.311896 40 H 12.393081 11.380198 9.274823 8.418430 7.924795 41 H 9.920188 8.982589 6.848585 5.939018 5.479306 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877044 23 C 4.717550 5.571833 6.311931 6.615658 6.136517 24 C 4.830141 5.572425 6.004042 6.184103 5.776662 25 C 6.089673 6.658314 6.901701 7.105789 6.845832 26 C 7.166568 7.723524 8.080961 8.394283 8.152858 27 C 8.374547 8.828585 9.053189 9.367122 9.217005 28 C 8.649927 9.005324 9.004083 9.227845 9.162670 29 C 7.792787 8.121730 7.972632 8.082322 8.030881 30 C 6.479064 6.906817 6.853430 6.937767 6.789130 31 C 10.016994 10.301068 10.216719 10.444782 10.447324 32 H 5.567982 6.196294 6.874497 6.464337 5.641583 33 H 5.546615 6.151513 6.027424 4.908702 3.894610 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727721 37 H 5.536922 6.333496 7.163366 7.574208 7.140090 38 H 7.219698 7.851039 8.391807 8.768907 8.464186 39 H 9.239498 9.694950 9.991771 10.363434 10.213710 40 H 8.287939 8.528793 8.198514 8.225811 8.250253 41 H 5.925452 6.327774 6.123303 6.072021 5.924715 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330627 9.053269 9.468560 10.898857 33 H 5.003990 6.455422 8.789822 8.599758 9.773832 34 H 2.962807 3.063370 4.266274 4.680908 6.028106 35 H 4.866812 5.269608 6.682031 6.286953 6.999430 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199567 7.344290 43 H 3.083855 4.111744 6.089261 6.130083 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241762 13.624807 12.751712 11.375615 33 H 11.052164 12.175071 12.160362 11.019387 9.770331 34 H 6.958723 8.237781 8.685536 7.971887 6.641749 35 H 8.126978 8.983077 8.853433 7.840501 6.847876 36 H 6.263544 7.328263 7.311894 6.226953 4.936432 37 H 2.911917 4.245799 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603053 9.718223 9.743302 8.659613 7.392053 43 H 8.494839 9.710475 9.964006 9.061192 7.747569 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082528 5.538380 6.120267 0.000000 35 H 9.980230 7.909659 7.018553 4.186002 0.000000 36 H 8.631220 6.871821 4.861301 3.973705 5.112442 37 H 6.624393 9.746580 9.767510 4.957661 7.475121 38 H 4.586959 11.773170 11.262452 6.851288 8.501653 39 H 2.673584 14.054982 13.153406 9.021965 9.904738 40 H 2.673909 13.227820 11.204159 8.587542 8.001014 41 H 4.600792 10.747717 8.889153 6.239827 6.156394 42 H 11.051663 5.193964 2.567905 4.797551 6.237050 43 H 11.325488 4.806537 3.519907 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250506 0.000000 39 H 8.327208 4.698252 2.460649 0.000000 40 H 6.549923 6.332826 4.958746 4.300927 0.000000 41 H 4.134350 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830565 10.684792 8.928129 43 H 3.236238 6.968636 8.521771 10.577346 9.503021 41 42 43 41 H 0.000000 42 H 6.577503 0.000000 43 H 7.124385 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326273318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000173 -0.000000154 -0.000000899 2 9 -0.000000237 0.000001136 0.000000390 3 9 -0.000000342 0.000001405 0.000000746 4 8 -0.000000022 0.000000923 -0.000000909 5 1 -0.000000088 0.000001323 -0.000001014 6 7 -0.000000389 0.000002713 -0.000000317 7 7 -0.000000249 0.000002099 -0.000000824 8 7 -0.000000226 0.000001754 -0.000000417 9 7 0.000000168 -0.000000638 -0.000000139 10 7 0.000000470 -0.000003789 0.000000973 11 6 -0.000000346 0.000002583 -0.000000709 12 6 -0.000000338 0.000002196 -0.000000066 13 6 -0.000000140 0.000001176 -0.000000381 14 6 -0.000000101 0.000000867 -0.000000342 15 6 -0.000000159 0.000000885 0.000000149 16 6 -0.000000143 0.000000942 0.000000039 17 6 -0.000000240 0.000001064 0.000000482 18 6 -0.000000354 0.000001006 0.000001085 19 6 -0.000000330 0.000001189 0.000001144 20 6 -0.000000264 0.000001043 0.000000738 21 6 -0.000000032 0.000000307 -0.000000054 22 6 0.000000069 -0.000000162 -0.000000280 23 6 0.000000228 -0.000001001 -0.000000834 24 6 0.000000226 -0.000001126 -0.000000319 25 6 0.000000276 -0.000001674 -0.000000021 26 6 0.000000354 -0.000002206 -0.000000185 27 6 0.000000518 -0.000002437 0.000000002 28 6 0.000000348 -0.000002728 0.000000611 29 6 0.000000125 -0.000002451 0.000000965 30 6 0.000000216 -0.000001637 0.000000563 31 6 0.000000558 -0.000003505 0.000000376 32 1 -0.000000352 0.000002906 -0.000000983 33 1 -0.000000361 0.000002136 0.000000259 34 1 -0.000000088 0.000000884 -0.000000389 35 1 -0.000000316 0.000000843 0.000001406 36 1 -0.000000075 0.000000161 0.000000221 37 1 0.000000326 -0.000001140 -0.000001078 38 1 0.000000463 -0.000002079 -0.000000778 39 1 0.000000569 -0.000003034 -0.000000356 40 1 0.000000220 -0.000002443 0.000001159 41 1 0.000000132 -0.000001436 0.000000713 42 1 -0.000000180 0.000001065 0.000000021 43 1 -0.000000068 0.000001033 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003789 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 0.000000381 RMS 0.000000051 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 51 53 119 121 135 DE= 2.05D-11 DEPred=-3.99D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00060 0.00214 0.00303 0.00624 0.00847 Eigenvalues --- 0.01158 0.01541 0.01609 0.01701 0.01781 Eigenvalues --- 0.01821 0.01911 0.01967 0.02033 0.02091 Eigenvalues --- 0.02109 0.02143 0.02154 0.02182 0.02189 Eigenvalues --- 0.02200 0.02206 0.02248 0.02270 0.02348 Eigenvalues --- 0.02492 0.02566 0.02577 0.02615 0.03008 Eigenvalues --- 0.03081 0.03572 0.04827 0.05331 0.05715 Eigenvalues --- 0.05907 0.06066 0.06791 0.07107 0.07482 Eigenvalues --- 0.07849 0.08138 0.09167 0.10410 0.12203 Eigenvalues --- 0.12957 0.14327 0.15481 0.15832 0.15895 Eigenvalues --- 0.15977 0.15999 0.16007 0.16022 0.16108 Eigenvalues --- 0.16472 0.17011 0.18384 0.19432 0.21164 Eigenvalues --- 0.21986 0.22230 0.22871 0.23063 0.23822 Eigenvalues --- 0.24004 0.24341 0.24407 0.24784 0.24983 Eigenvalues --- 0.25379 0.25642 0.26047 0.27680 0.28731 Eigenvalues --- 0.29695 0.30577 0.31348 0.32059 0.32541 Eigenvalues --- 0.33318 0.33422 0.34389 0.34697 0.34910 Eigenvalues --- 0.35114 0.35170 0.35312 0.35357 0.35418 Eigenvalues --- 0.35449 0.35483 0.35585 0.35806 0.35974 Eigenvalues --- 0.36131 0.36707 0.38766 0.40187 0.42225 Eigenvalues --- 0.42524 0.43983 0.45513 0.45849 0.46367 Eigenvalues --- 0.46660 0.47855 0.48324 0.49352 0.49957 Eigenvalues --- 0.50485 0.51062 0.51973 0.52168 0.53352 Eigenvalues --- 0.55103 0.55514 0.56895 0.59033 0.60531 Eigenvalues --- 0.64308 0.67754 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.84612877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44211 0.55789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46940 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 0.00000 0.00000 -0.00000 -0.00000 1.24706 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32337 0.00000 -0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20820 D65 -0.02114 0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D76 3.00202 0.00000 0.00000 -0.00000 -0.00000 3.00202 D77 1.19188 0.00000 0.00000 -0.00000 0.00000 1.19188 D78 -1.96273 0.00000 0.00000 -0.00000 -0.00000 -1.96273 D79 -2.74184 0.00000 0.00000 -0.00000 -0.00000 -2.74184 D80 0.38673 0.00000 0.00000 -0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 -0.00000 0.00000 -3.12682 D84 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01768 0.00000 0.00000 0.00000 0.00000 -3.01768 D86 0.12481 0.00000 0.00000 0.00000 0.00000 0.12481 D87 0.13202 0.00000 0.00000 0.00000 0.00000 0.13202 D88 -3.00868 0.00000 0.00000 0.00000 0.00000 -3.00867 D89 -3.13357 0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01696 0.00000 0.00000 -0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-1.647134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612469 5.315369 7.281420 2 9 0 -1.115664 7.945812 3.831345 3 9 0 3.888870 9.618384 3.864495 4 8 0 3.105084 5.629127 4.901135 5 1 0 3.257138 5.388173 3.965630 6 7 0 5.277066 7.434515 0.956571 7 7 0 4.369507 6.034437 2.467813 8 7 0 4.958079 7.079221 3.088889 9 7 0 2.047204 7.544765 8.477738 10 7 0 -0.367734 9.397632 15.460570 11 6 0 4.583845 6.293991 1.190476 12 6 0 5.490533 7.902967 2.173902 13 6 0 4.934245 7.174462 4.540280 14 6 0 3.530657 6.931661 5.060431 15 6 0 2.415901 8.011408 4.920372 16 6 0 1.057800 7.521392 4.582095 17 6 0 0.114243 8.377789 4.147368 18 6 0 0.348415 9.808788 4.259084 19 6 0 1.637511 10.186844 4.203001 20 6 0 2.661782 9.350706 4.358441 21 6 0 3.062548 7.583972 6.292786 22 6 0 2.279390 6.924845 7.358514 23 6 0 0.980493 5.534070 8.859930 24 6 0 1.311172 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667416 26 6 0 0.332484 6.522202 11.641507 27 6 0 -0.010104 7.052467 12.875032 28 6 0 0.268348 8.396463 13.151360 29 6 0 0.890037 9.200419 12.190004 30 6 0 1.226941 8.659697 10.958139 31 6 0 -0.083996 8.951151 14.430563 32 1 0 4.227301 5.638188 0.409540 33 1 0 6.007567 8.813860 2.438681 34 1 0 0.825960 6.470192 4.700495 35 1 0 -0.477029 10.446118 4.570755 36 1 0 3.689886 8.376069 6.689437 37 1 0 0.405167 4.750913 9.331416 38 1 0 0.122601 5.476843 11.442805 39 1 0 -0.487283 6.433499 13.626299 40 1 0 1.103932 10.240049 12.411318 41 1 0 1.708154 9.272581 10.205381 42 1 0 5.317385 8.152109 4.821929 43 1 0 5.576960 6.395806 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947548 5.276738 0.000000 4 O 2.827030 4.932159 4.195608 0.000000 5 H 3.701986 5.067637 4.278318 0.977931 0.000000 6 N 7.610767 7.027997 3.892607 4.851445 4.161978 7 N 5.593669 5.966547 3.876392 2.772021 1.974457 8 N 5.646379 6.180014 2.862188 2.969949 2.553726 9 N 2.567174 5.635028 5.382717 4.192954 5.145284 10 N 9.353319 11.743342 12.354610 11.737281 12.702327 11 C 6.847363 6.495161 4.322611 4.049416 3.206577 12 C 6.915330 6.811078 2.892418 4.277677 3.810844 13 C 4.690871 6.139949 2.742673 2.421592 2.516692 14 C 3.350319 4.911970 2.962611 1.379523 1.912003 15 C 3.672694 3.696246 2.422166 2.480042 2.915575 16 C 3.529951 2.338312 3.595453 2.806034 3.125339 17 C 4.630916 1.341323 3.983328 4.131397 4.341500 18 C 5.560860 2.407731 3.567461 5.047873 5.299871 19 C 5.762687 3.569359 2.346561 4.838796 5.070186 20 C 5.092034 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862827 3.273873 2.399984 3.205473 22 C 1.743887 5.000969 4.696143 2.898167 3.850846 23 C 1.714327 5.957940 7.077758 4.493882 5.399868 24 C 2.543477 6.139360 6.694446 4.927458 5.886307 25 C 3.989182 7.168942 7.759406 6.383226 7.345736 26 C 4.701613 8.069847 9.094842 7.342854 8.292087 27 C 6.077725 9.154704 10.147695 8.678325 9.634427 28 C 6.764318 9.432988 10.042268 9.152674 10.117327 29 C 6.301565 8.687005 8.858996 8.413571 9.368923 30 C 4.985121 7.535824 7.637064 7.028448 7.982466 31 C 8.197997 10.696657 11.307991 10.583764 11.548715 32 H 7.359640 6.751381 5.281403 4.629674 3.694523 33 H 7.416769 7.309819 2.677514 4.962925 4.650997 34 H 2.934857 2.588973 4.471178 2.437633 2.760692 35 H 6.167520 2.684421 4.499447 6.011996 6.316090 36 H 3.746198 5.607774 3.092449 3.329521 4.066192 37 H 2.445132 6.539961 8.106522 5.261958 6.109951 38 H 4.422997 8.097125 9.421674 7.191095 8.108103 39 H 6.776183 9.930916 11.161856 9.469984 10.413545 40 H 7.129301 9.154566 9.010579 9.037038 9.975301 41 H 4.921203 7.096662 6.714309 6.584922 7.511490 42 H 5.274713 6.512138 2.259933 3.356485 3.552071 43 H 4.719455 6.961877 3.799331 2.588714 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142443 0.000000 10 N 15.687051 14.232508 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488259 2.868859 2.438500 3.775515 11.377230 15 C 4.922478 3.706756 3.268940 3.606736 10.989359 16 C 5.563648 4.201028 4.199685 4.019390 11.130752 17 C 6.142124 5.139988 5.125368 4.814807 11.369298 18 C 6.390256 5.798584 5.483512 5.080229 11.231884 19 C 5.600087 5.264710 4.682386 5.042004 11.461969 20 C 4.699384 4.181918 3.470501 4.539575 11.508147 21 C 5.779414 4.328929 3.756696 2.409662 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194309 7.252238 7.177297 2.307995 7.766162 24 C 9.303933 7.563775 7.249462 1.377726 6.863548 25 C 10.631860 8.976232 8.576399 2.459623 5.388563 26 C 11.808855 10.034547 9.739285 3.741034 4.831526 27 C 13.044149 11.337001 10.975069 4.879659 3.508947 28 C 13.218377 11.684899 11.179536 5.072718 2.596034 29 C 12.188292 10.800517 10.192092 4.226245 3.509627 30 C 10.859832 9.426206 8.851236 2.840475 4.833158 31 C 14.580454 13.093827 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179657 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895696 4.210877 4.476896 4.112628 11.214902 35 H 7.432475 6.882893 6.562951 5.482164 10.940720 36 H 6.022575 4.875166 4.031634 2.566611 9.718058 37 H 10.053614 8.029476 8.069645 3.351218 7.730194 38 H 11.847451 9.944728 9.784548 4.095366 5.635197 39 H 13.955349 12.176185 11.878801 5.845188 3.487826 40 H 12.509887 11.279382 10.571327 4.860799 3.489041 41 H 10.082465 8.799906 8.125103 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126524 43 H 4.146898 2.792816 2.085987 5.114035 12.434271 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124102 2.680859 1.558252 0.000000 16 C 5.044065 5.059062 3.892164 2.586814 1.482898 17 C 5.750024 5.746696 4.983452 3.820583 2.455483 18 C 6.301511 5.866985 5.296092 4.364250 2.818222 19 C 5.736767 4.917226 4.478467 3.862047 2.419304 20 C 4.803523 3.856162 3.151697 2.664490 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672788 23 C 8.507770 8.405659 6.081317 4.784641 4.870084 24 C 8.801034 8.378529 6.032528 4.829447 4.728087 25 C 10.201202 9.648697 7.309958 6.184377 5.971433 26 C 11.284955 10.869569 8.486994 7.328474 7.192497 27 C 12.578096 12.062111 9.691726 8.580185 8.371480 28 C 12.888237 12.166320 9.869883 8.845984 8.515246 29 C 11.961654 11.098209 8.886979 7.934164 7.522603 30 C 10.595878 9.793553 7.559031 6.563245 6.187773 31 C 14.288077 13.505547 11.231966 10.244190 9.878073 32 H 1.080307 3.136552 4.463511 4.877415 5.409339 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145190 5.494975 4.171291 2.767290 2.225221 35 H 7.367422 6.915513 6.323493 5.352825 3.797248 36 H 5.947503 4.884282 2.758834 2.182964 2.210341 37 H 9.279944 9.328794 7.024324 5.724130 5.842191 38 H 11.210740 10.982410 8.583629 7.380111 7.363789 39 H 13.430767 13.001962 10.606495 9.474498 9.311898 40 H 12.393081 11.380197 9.274824 8.418430 7.924795 41 H 9.920188 8.982588 6.848587 5.939018 5.479305 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899538 3.168859 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731684 4.056140 3.629446 2.650218 22 C 3.091384 4.136468 4.653199 4.583657 3.877044 23 C 4.717552 5.571837 6.311935 6.615661 6.136518 24 C 4.830143 5.572430 6.004048 6.184107 5.776663 25 C 6.089676 6.658319 6.901708 7.105793 6.845833 26 C 7.166572 7.723532 8.080970 8.394288 8.152860 27 C 8.374551 8.828593 9.053198 9.367127 9.217006 28 C 8.649930 9.005330 9.004090 9.227850 9.162671 29 C 7.792788 8.121734 7.972638 8.082325 8.030881 30 C 6.479065 6.906821 6.853434 6.937770 6.789130 31 C 10.016997 10.301075 10.216726 10.444786 10.447325 32 H 5.567981 6.196291 6.874493 6.464335 5.641583 33 H 5.546611 6.151507 6.027417 4.908697 3.894606 34 H 1.082955 2.109839 3.401341 3.836616 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373183 3.697772 2.727720 37 H 5.536925 6.333500 7.163370 7.574210 7.140091 38 H 7.219704 7.851049 8.391817 8.768913 8.464188 39 H 9.239503 9.694959 9.991781 10.363441 10.213712 40 H 8.287940 8.528796 8.198518 8.225813 8.250252 41 H 5.925451 6.327775 6.123305 6.072021 5.924713 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022167 2.507098 1.401213 27 C 7.283518 5.974113 4.405435 3.778360 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330627 9.053270 9.468560 10.898858 33 H 5.003988 6.455420 8.789820 8.599756 9.773830 34 H 2.962807 3.063370 4.266275 4.680910 6.028108 35 H 4.866815 5.269613 6.682037 6.286961 6.999440 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896934 4.634909 3.406481 41 H 4.471486 3.734009 4.039331 2.676202 2.146871 42 H 2.751453 4.143653 6.478288 6.199567 7.344289 43 H 3.083856 4.111744 6.089261 6.130083 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920913 13.241763 13.624808 12.751712 11.375616 33 H 11.052162 12.175068 12.160360 11.019385 9.770329 34 H 6.958726 8.237785 8.685538 7.971888 6.641749 35 H 8.126990 8.983090 8.853443 7.840510 6.847883 36 H 6.263543 7.328262 7.311894 6.226953 4.936432 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084578 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603051 9.718221 9.743301 8.659613 7.392054 43 H 8.494837 9.710473 9.964006 9.061193 7.747570 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082529 5.538379 6.120265 0.000000 35 H 9.980241 7.909654 7.018547 4.186001 0.000000 36 H 8.631219 6.871821 4.861300 3.973705 5.112446 37 H 6.624392 9.746581 9.767509 4.957662 7.475127 38 H 4.586959 11.773170 11.262450 6.851292 8.501667 39 H 2.673584 14.054983 13.153403 9.021969 9.904752 40 H 2.673908 13.227820 11.204157 8.587542 8.001020 41 H 4.600791 10.747717 8.889152 6.239826 6.156398 42 H 11.051662 5.193964 2.567905 4.797551 6.237051 43 H 11.325487 4.806536 3.519908 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612530 2.250507 0.000000 39 H 8.327207 4.698253 2.460649 0.000000 40 H 6.549923 6.332826 4.958746 4.300927 0.000000 41 H 4.134351 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830563 10.684790 8.928130 43 H 3.236238 6.968636 8.521768 10.577343 9.503023 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124388 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325564886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000004 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2465 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1854 688. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000000213 -0.000000947 2 9 -0.000000229 0.000001133 0.000000394 3 9 -0.000000331 0.000001398 0.000000726 4 8 -0.000000033 0.000000906 -0.000000896 5 1 -0.000000081 0.000001327 -0.000001024 6 7 -0.000000403 0.000002714 -0.000000278 7 7 -0.000000242 0.000002038 -0.000000812 8 7 -0.000000246 0.000001785 -0.000000423 9 7 0.000000072 -0.000000677 0.000000028 10 7 0.000000492 -0.000003801 0.000000930 11 6 -0.000000323 0.000002595 -0.000000733 12 6 -0.000000331 0.000002222 -0.000000098 13 6 -0.000000130 0.000001172 -0.000000364 14 6 -0.000000095 0.000000872 -0.000000388 15 6 -0.000000149 0.000000846 0.000000168 16 6 -0.000000166 0.000000932 0.000000031 17 6 -0.000000252 0.000001052 0.000000477 18 6 -0.000000306 0.000001057 0.000001085 19 6 -0.000000339 0.000001092 0.000001164 20 6 -0.000000278 0.000001159 0.000000703 21 6 -0.000000043 0.000000324 -0.000000072 22 6 0.000000071 -0.000000194 -0.000000283 23 6 0.000000265 -0.000000869 -0.000000776 24 6 0.000000213 -0.000001084 -0.000000281 25 6 0.000000281 -0.000001682 -0.000000036 26 6 0.000000395 -0.000002125 -0.000000377 27 6 0.000000409 -0.000002795 -0.000000131 28 6 0.000000403 -0.000002790 0.000000430 29 6 0.000000347 -0.000002282 0.000000685 30 6 0.000000244 -0.000001822 0.000000496 31 6 0.000000395 -0.000003276 0.000000937 32 1 -0.000000346 0.000002904 -0.000000976 33 1 -0.000000376 0.000002124 0.000000252 34 1 -0.000000087 0.000000854 -0.000000385 35 1 -0.000000328 0.000000849 0.000001423 36 1 -0.000000054 0.000000188 0.000000233 37 1 0.000000337 -0.000001132 -0.000001095 38 1 0.000000428 -0.000002041 -0.000000761 39 1 0.000000509 -0.000003030 -0.000000293 40 1 0.000000246 -0.000002395 0.000001224 41 1 0.000000140 -0.000001446 0.000000773 42 1 -0.000000175 0.000001078 0.000000022 43 1 -0.000000069 0.000001036 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 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 0.000000198 RMS 0.000000030 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 51 53 119 121 136 DE= -4.59D-11 DEPred=-1.65D-12 R= 2.79D+01 Trust test= 2.79D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00062 0.00216 0.00301 0.00613 0.00842 Eigenvalues --- 0.01137 0.01541 0.01635 0.01701 0.01796 Eigenvalues --- 0.01821 0.01909 0.01968 0.02032 0.02091 Eigenvalues --- 0.02110 0.02144 0.02154 0.02186 0.02197 Eigenvalues --- 0.02206 0.02210 0.02247 0.02268 0.02348 Eigenvalues --- 0.02500 0.02572 0.02579 0.02623 0.03005 Eigenvalues --- 0.03113 0.03553 0.04848 0.05316 0.05716 Eigenvalues --- 0.06001 0.06111 0.06795 0.07059 0.07492 Eigenvalues --- 0.07855 0.08121 0.09160 0.10615 0.12282 Eigenvalues --- 0.13004 0.14288 0.15458 0.15804 0.15892 Eigenvalues --- 0.15974 0.15999 0.16007 0.16020 0.16104 Eigenvalues --- 0.16490 0.17083 0.18381 0.19415 0.21174 Eigenvalues --- 0.21975 0.22225 0.22827 0.23020 0.23846 Eigenvalues --- 0.24005 0.24347 0.24376 0.24786 0.24983 Eigenvalues --- 0.25379 0.25619 0.26058 0.27675 0.28910 Eigenvalues --- 0.29620 0.30298 0.31219 0.32060 0.32406 Eigenvalues --- 0.32781 0.33311 0.34365 0.34718 0.34887 Eigenvalues --- 0.35093 0.35123 0.35309 0.35356 0.35419 Eigenvalues --- 0.35450 0.35463 0.35573 0.35799 0.35971 Eigenvalues --- 0.36130 0.36388 0.38935 0.40205 0.42241 Eigenvalues --- 0.42531 0.43911 0.45517 0.45819 0.46367 Eigenvalues --- 0.46584 0.47841 0.48276 0.49233 0.49829 Eigenvalues --- 0.50528 0.51429 0.52079 0.52231 0.53692 Eigenvalues --- 0.55431 0.55684 0.56843 0.59227 0.60397 Eigenvalues --- 0.64311 0.67278 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.72220793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59732 0.40268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 0.00000 0.00000 0.00000 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-2.46940 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52756 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24706 0.00000 0.00000 0.00001 0.00001 1.24707 D58 -2.03916 0.00000 0.00000 0.00001 0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20820 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 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0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000014 0.000004 NO Predicted change in Energy=-1.267787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612488 5.315360 7.281426 2 9 0 -1.115668 7.945817 3.831376 3 9 0 3.888868 9.618380 3.864486 4 8 0 3.105087 5.629123 4.901133 5 1 0 3.257133 5.388174 3.965625 6 7 0 5.277065 7.434516 0.956564 7 7 0 4.369491 6.034446 2.467804 8 7 0 4.958077 7.079221 3.088882 9 7 0 2.047211 7.544762 8.477737 10 7 0 -0.367760 9.397643 15.460555 11 6 0 4.583830 6.294000 1.190467 12 6 0 5.490540 7.902962 2.173896 13 6 0 4.934248 7.174458 4.540273 14 6 0 3.530661 6.931658 5.060429 15 6 0 2.415906 8.011405 4.920376 16 6 0 1.057802 7.521392 4.582107 17 6 0 0.114243 8.377792 4.147391 18 6 0 0.348417 9.808790 4.259111 19 6 0 1.637514 10.186843 4.203017 20 6 0 2.661786 9.350704 4.358445 21 6 0 3.062558 7.583967 6.292787 22 6 0 2.279401 6.924839 7.358516 23 6 0 0.980508 5.534063 8.859934 24 6 0 1.311180 6.769196 9.346578 25 6 0 0.950136 7.317846 10.667413 26 6 0 0.332485 6.522202 11.641505 27 6 0 -0.010110 7.052470 12.875026 28 6 0 0.268336 8.396468 13.151351 29 6 0 0.890025 9.200423 12.189995 30 6 0 1.226937 8.659698 10.958133 31 6 0 -0.084016 8.951159 14.430550 32 1 0 4.227276 5.638204 0.409530 33 1 0 6.007586 8.813848 2.438676 34 1 0 0.825962 6.470191 4.700505 35 1 0 -0.477022 10.446121 4.570792 36 1 0 3.689898 8.376063 6.689437 37 1 0 0.405185 4.750905 9.331421 38 1 0 0.122606 5.476842 11.442805 39 1 0 -0.487290 6.433503 13.626294 40 1 0 1.103916 10.240055 12.411306 41 1 0 1.708151 9.272581 10.205375 42 1 0 5.317389 8.152106 4.821922 43 1 0 5.576964 6.395803 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195607 0.000000 5 H 3.701985 5.067637 4.278314 0.977931 0.000000 6 N 7.610770 7.028016 3.892604 4.851448 4.161982 7 N 5.593666 5.966543 3.876378 2.772020 1.974456 8 N 5.646378 6.180021 2.862184 2.969950 2.553728 9 N 2.567174 5.635008 5.382720 4.192955 5.145283 10 N 9.353319 11.743295 12.354611 11.737283 12.702327 11 C 6.847363 6.495166 4.322598 4.049417 3.206579 12 C 6.915333 6.811098 2.892422 4.277680 3.810848 13 C 4.690869 6.139952 2.742674 2.421592 2.516694 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915571 16 C 3.529954 2.338313 3.595452 2.806035 3.125336 17 C 4.630918 1.341323 3.983327 4.131399 4.341499 18 C 5.560861 2.407732 3.567461 5.047875 5.299869 19 C 5.762688 3.569359 2.346562 4.838796 5.070183 20 C 5.092037 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862824 3.273878 2.399984 3.205472 22 C 1.743887 5.000961 4.696147 2.898167 3.850845 23 C 1.714327 5.957928 7.077761 4.493882 5.399866 24 C 2.543477 6.139339 6.694450 4.927458 5.886306 25 C 3.989182 7.168912 7.759408 6.383227 7.345736 26 C 4.701613 8.069816 9.094845 7.342855 8.292087 27 C 6.077725 9.154667 10.147697 8.678326 9.634427 28 C 6.764318 9.432947 10.042270 9.152675 10.117327 29 C 6.301565 8.686964 8.858998 8.413572 9.368922 30 C 4.985121 7.535788 7.637066 7.028448 7.982464 31 C 8.197997 10.696612 11.307993 10.583766 11.548714 32 H 7.359639 6.751382 5.281387 4.629675 3.694524 33 H 7.416774 7.309845 2.677531 4.962929 4.651001 34 H 2.934861 2.588973 4.471176 2.437634 2.760689 35 H 6.167519 2.684422 4.499447 6.011996 6.316088 36 H 3.746197 5.607770 3.092457 3.329522 4.066192 37 H 2.445132 6.539951 8.106525 5.261957 6.109950 38 H 4.422997 8.097100 9.421677 7.191096 8.108103 39 H 6.776183 9.930880 11.161859 9.469986 10.413545 40 H 7.129301 9.154522 9.010580 9.037039 9.975300 41 H 4.921203 7.096627 6.714311 6.584923 7.511488 42 H 5.274711 6.512139 2.259937 3.356485 3.552073 43 H 4.719451 6.961880 3.799333 2.588715 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617654 6.142445 0.000000 10 N 15.687054 14.232506 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198746 1.341367 7.191887 14.597570 13 C 3.609449 2.431812 1.454708 4.896502 12.341247 14 C 4.488262 2.868855 2.438500 3.775516 11.377232 15 C 4.922482 3.706747 3.268940 3.606732 10.989351 16 C 5.563658 4.201020 4.199687 4.019379 11.130731 17 C 6.142139 5.139982 5.125373 4.814790 11.369261 18 C 6.390271 5.798577 5.483515 5.080210 11.231843 19 C 5.600098 5.264701 4.682387 5.041991 11.461942 20 C 4.699388 4.181907 3.470501 4.539570 11.508136 21 C 5.779416 4.328925 3.756696 2.409662 9.955122 22 C 7.087365 5.392619 5.042708 1.300335 8.874979 23 C 9.194312 7.252235 7.177297 2.307995 7.766162 24 C 9.303936 7.563772 7.249463 1.377726 6.863548 25 C 10.631863 8.976230 8.576401 2.459623 5.388563 26 C 11.808859 10.034546 9.739287 3.741034 4.831527 27 C 13.044152 11.336999 10.975072 4.879659 3.508947 28 C 13.218379 11.684897 11.179539 5.072718 2.596034 29 C 12.188294 10.800513 10.192094 4.226245 3.509627 30 C 10.859834 9.426202 8.851239 2.840475 4.833158 31 C 14.580456 13.093825 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572259 16.179650 33 H 2.152411 3.226342 2.129124 7.332490 14.510520 34 H 5.895704 4.210870 4.476898 4.112619 11.214884 35 H 7.432491 6.882887 6.562955 5.482139 10.940666 36 H 6.022577 4.875162 4.031634 2.566613 9.718062 37 H 10.053617 8.029473 8.069645 3.351218 7.730194 38 H 11.847455 9.944728 9.784550 4.095367 5.635198 39 H 13.955352 12.176184 11.878805 5.845188 3.487826 40 H 12.509889 11.279378 10.571329 4.860799 3.489041 41 H 10.082467 8.799901 8.125104 2.466790 5.651722 42 H 3.931610 3.305279 2.069690 4.942460 12.126532 43 H 4.146896 2.792822 2.085988 5.114040 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621688 1.516433 0.000000 15 C 4.643446 4.124110 2.680858 1.558252 0.000000 16 C 5.044064 5.059075 3.892165 2.586815 1.482898 17 C 5.750026 5.746713 4.983454 3.820583 2.455483 18 C 6.301512 5.867003 5.296093 4.364250 2.818222 19 C 5.736765 4.917241 4.478466 3.862046 2.419303 20 C 4.803517 3.856171 3.151696 2.664490 1.473072 21 C 5.478317 4.791880 2.596580 1.470828 1.576190 22 C 6.614619 6.176441 3.879821 2.616659 2.672787 23 C 8.507770 8.405663 6.081317 4.784641 4.870083 24 C 8.801033 8.378534 6.032530 4.829447 4.728083 25 C 10.201201 9.648702 7.309962 6.184378 5.971427 26 C 11.284955 10.869574 8.486999 7.328475 7.192492 27 C 12.578095 12.062117 9.691731 8.580186 8.371474 28 C 12.888235 12.166326 9.869889 8.845986 8.515239 29 C 11.961651 11.098215 8.886985 7.934165 7.522595 30 C 10.595875 9.793558 7.559036 6.563245 6.187766 31 C 14.288075 13.505553 11.231973 10.244192 9.878065 32 H 1.080307 3.136551 4.463511 4.877413 5.409332 33 H 3.151943 1.080351 2.873389 4.068339 4.438796 34 H 5.145190 5.494986 4.171292 2.767290 2.225221 35 H 7.367424 6.915531 6.323492 5.352824 3.797247 36 H 5.947501 4.884285 2.758834 2.182964 2.210341 37 H 9.279944 9.328798 7.024324 5.724130 5.842190 38 H 11.210741 10.982415 8.583632 7.380113 7.363785 39 H 13.430767 13.001968 10.606500 9.474499 9.311892 40 H 12.393077 11.380203 9.274830 8.418431 7.924786 41 H 9.920184 8.982593 6.848591 5.939019 5.479298 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168855 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056136 3.629443 2.650219 22 C 3.091380 4.136461 4.653191 4.583652 3.877043 23 C 4.717547 5.571828 6.311926 6.615655 6.136517 24 C 4.830133 5.572413 6.004029 6.184094 5.776659 25 C 6.089661 6.658295 6.901682 7.105776 6.845826 26 C 7.166559 7.723509 8.080944 8.394271 8.152854 27 C 8.374535 8.828565 9.053167 9.367107 9.216998 28 C 8.649911 9.005298 9.004055 9.227826 9.162662 29 C 7.792769 8.121701 7.972601 8.082300 8.030871 30 C 6.479048 6.906792 6.853401 6.937747 6.789121 31 C 10.016977 10.301040 10.216688 10.444760 10.447314 32 H 5.567976 6.196288 6.874490 6.464328 5.641573 33 H 5.546630 6.151532 6.027444 4.908722 3.894625 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727721 37 H 5.536921 6.333493 7.163362 7.574206 7.140090 38 H 7.219693 7.851029 8.391796 8.768899 8.464184 39 H 9.239487 9.694932 9.991751 10.363421 10.213704 40 H 8.287919 8.528761 8.198478 8.225786 8.250240 41 H 5.925434 6.327745 6.123271 6.071998 5.924704 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305179 7.330625 9.053268 9.468557 10.898854 33 H 5.003996 6.455427 8.789827 8.599764 9.773839 34 H 2.962807 3.063367 4.266271 4.680901 6.028096 35 H 4.866808 5.269601 6.682024 6.286937 6.999405 36 H 1.085497 2.131483 4.486515 3.911613 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896934 4.634909 3.406481 41 H 4.471485 3.734009 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199569 7.344294 43 H 3.083855 4.111745 6.089262 6.130088 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920910 13.241759 13.624802 12.751706 11.375610 33 H 11.052170 12.175078 12.160370 11.019396 9.770339 34 H 6.958714 8.237771 8.685522 7.971871 6.641735 35 H 8.126956 8.983049 8.853396 7.840461 6.847840 36 H 6.263545 7.328265 7.311897 6.226957 4.936435 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084578 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603055 9.718226 9.743307 8.659619 7.392059 43 H 8.494845 9.710483 9.964017 9.061204 7.747579 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451079 4.167932 0.000000 34 H 10.082512 5.538375 6.120280 0.000000 35 H 9.980190 7.909652 7.018574 4.186002 0.000000 36 H 8.631223 6.871818 4.861307 3.973705 5.112438 37 H 6.624392 9.746580 9.767515 4.957659 7.475116 38 H 4.586959 11.773169 11.262457 6.851283 8.501639 39 H 2.673584 14.054980 13.153412 9.021956 9.904712 40 H 2.673908 13.227813 11.204168 8.587525 8.000967 41 H 4.600791 10.747710 8.889162 6.239812 6.156355 42 H 11.051670 5.193964 2.567905 4.797551 6.237048 43 H 11.325500 4.806541 3.519900 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250506 0.000000 39 H 8.327210 4.698252 2.460649 0.000000 40 H 6.549927 6.332826 4.958746 4.300927 0.000000 41 H 4.134355 4.786134 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830566 10.684795 8.928137 43 H 3.236238 6.968636 8.521775 10.577353 9.503035 41 42 43 41 H 0.000000 42 H 6.577509 0.000000 43 H 7.124397 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330529897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000015 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2724 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2485 2427. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000156 -0.000000195 -0.000000939 2 9 -0.000000287 0.000001123 0.000000359 3 9 -0.000000339 0.000001408 0.000000769 4 8 -0.000000051 0.000000929 -0.000000897 5 1 -0.000000060 0.000001310 -0.000001032 6 7 -0.000000434 0.000002723 -0.000000247 7 7 -0.000000183 0.000001994 -0.000000845 8 7 -0.000000196 0.000001826 -0.000000374 9 7 0.000000110 -0.000000719 0.000000036 10 7 0.000000509 -0.000003816 0.000000973 11 6 -0.000000316 0.000002547 -0.000000749 12 6 -0.000000405 0.000002268 -0.000000113 13 6 -0.000000135 0.000001187 -0.000000393 14 6 -0.000000103 0.000000857 -0.000000385 15 6 -0.000000222 0.000000876 0.000000166 16 6 -0.000000110 0.000000923 0.000000094 17 6 -0.000000191 0.000000988 0.000000495 18 6 -0.000000311 0.000001069 0.000001053 19 6 -0.000000273 0.000001128 0.000001138 20 6 -0.000000284 0.000001118 0.000000714 21 6 -0.000000025 0.000000337 -0.000000100 22 6 0.000000051 -0.000000179 -0.000000320 23 6 0.000000247 -0.000000852 -0.000000790 24 6 0.000000195 -0.000001076 -0.000000231 25 6 0.000000272 -0.000001690 -0.000000041 26 6 0.000000416 -0.000002091 -0.000000403 27 6 0.000000434 -0.000002768 -0.000000116 28 6 0.000000403 -0.000002771 0.000000486 29 6 0.000000325 -0.000002302 0.000000710 30 6 0.000000215 -0.000001852 0.000000513 31 6 0.000000412 -0.000003294 0.000000787 32 1 -0.000000332 0.000002893 -0.000000977 33 1 -0.000000395 0.000002133 0.000000257 34 1 -0.000000091 0.000000897 -0.000000391 35 1 -0.000000360 0.000000866 0.000001404 36 1 -0.000000056 0.000000182 0.000000242 37 1 0.000000338 -0.000001139 -0.000001088 38 1 0.000000427 -0.000002047 -0.000000750 39 1 0.000000520 -0.000003029 -0.000000292 40 1 0.000000243 -0.000002405 0.000001226 41 1 0.000000135 -0.000001436 0.000000769 42 1 -0.000000175 0.000001064 0.000000023 43 1 -0.000000073 0.000001018 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001121 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 0.000000029 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 51 53 119 121 137 DE= 2.68D-11 DEPred=-1.27D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00060 0.00227 0.00302 0.00612 0.00838 Eigenvalues --- 0.01138 0.01541 0.01632 0.01703 0.01792 Eigenvalues --- 0.01820 0.01909 0.01967 0.02029 0.02091 Eigenvalues --- 0.02109 0.02144 0.02155 0.02187 0.02194 Eigenvalues --- 0.02203 0.02206 0.02247 0.02268 0.02348 Eigenvalues --- 0.02500 0.02573 0.02578 0.02622 0.03007 Eigenvalues --- 0.03087 0.03551 0.04839 0.05315 0.05717 Eigenvalues --- 0.05998 0.06107 0.06794 0.07044 0.07490 Eigenvalues --- 0.07856 0.08116 0.09159 0.10648 0.12312 Eigenvalues --- 0.12999 0.14281 0.15455 0.15805 0.15892 Eigenvalues --- 0.15973 0.15999 0.16007 0.16020 0.16104 Eigenvalues --- 0.16488 0.17070 0.18380 0.19418 0.21174 Eigenvalues --- 0.21974 0.22227 0.22825 0.23007 0.23842 Eigenvalues --- 0.24001 0.24345 0.24380 0.24785 0.24984 Eigenvalues --- 0.25380 0.25624 0.26059 0.27668 0.28899 Eigenvalues --- 0.29611 0.30250 0.31206 0.32049 0.32376 Eigenvalues --- 0.32773 0.33309 0.34365 0.34708 0.34883 Eigenvalues --- 0.35088 0.35123 0.35310 0.35356 0.35419 Eigenvalues --- 0.35448 0.35461 0.35572 0.35797 0.35970 Eigenvalues --- 0.36129 0.36376 0.38879 0.40200 0.42253 Eigenvalues --- 0.42532 0.43885 0.45527 0.45829 0.46367 Eigenvalues --- 0.46589 0.47820 0.48265 0.49246 0.49857 Eigenvalues --- 0.50523 0.51436 0.52078 0.52213 0.53650 Eigenvalues --- 0.55418 0.55597 0.56846 0.59174 0.60393 Eigenvalues --- 0.64310 0.67220 1.29700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.99549058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.02671636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 -0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 -0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12687 0.00000 0.00000 0.00001 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D23 2.29769 -0.00000 0.00000 -0.00002 -0.00002 2.29767 D24 0.14555 -0.00000 0.00000 -0.00003 -0.00003 0.14552 D25 -1.93166 -0.00000 0.00000 -0.00003 -0.00003 -1.93168 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20272 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00000 -0.00000 -1.30146 D32 -2.60509 -0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97224 -0.00000 0.00000 -0.00000 -0.00000 -2.97224 D34 0.80677 -0.00000 0.00000 -0.00000 -0.00000 0.80677 D35 -0.49686 -0.00000 0.00000 -0.00000 -0.00000 -0.49686 D36 -0.86949 -0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 -0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87809 D48 0.27820 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28820 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 -0.00001 -0.00001 0.07751 D54 3.07447 -0.00000 0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 0.00000 -0.00001 -0.00001 1.24706 D58 -2.03916 -0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00001 -0.00001 -0.12655 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19189 -0.00000 0.00000 -0.00001 -0.00001 1.19189 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96273 D79 -2.74184 -0.00000 0.00000 -0.00001 -0.00001 -2.74184 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00001 -0.00001 -3.12683 D84 0.00699 0.00000 0.00000 -0.00001 -0.00001 0.00699 D85 -3.01768 -0.00000 0.00000 -0.00007 -0.00007 -3.01775 D86 0.12481 -0.00000 0.00000 -0.00007 -0.00007 0.12474 D87 0.13202 -0.00000 0.00000 -0.00008 -0.00008 0.13194 D88 -3.00867 -0.00000 0.00000 -0.00008 -0.00008 -3.00875 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01696 -0.00000 0.00000 -0.00001 -0.00001 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00001 -0.00001 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00001 0.00001 3.12911 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.584103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612495 5.315363 7.281428 2 9 0 -1.115672 7.945774 3.831356 3 9 0 3.888848 9.618391 3.864484 4 8 0 3.105101 5.629130 4.901140 5 1 0 3.257160 5.388172 3.965636 6 7 0 5.277052 7.434523 0.956565 7 7 0 4.369526 6.034435 2.467816 8 7 0 4.958080 7.079233 3.088886 9 7 0 2.047207 7.544768 8.477738 10 7 0 -0.367736 9.397637 15.460568 11 6 0 4.583854 6.293986 1.190477 12 6 0 5.490514 7.902985 2.173893 13 6 0 4.934248 7.174480 4.540276 14 6 0 3.530662 6.931668 5.060431 15 6 0 2.415897 8.011405 4.920372 16 6 0 1.057799 7.521376 4.582100 17 6 0 0.114233 8.377764 4.147374 18 6 0 0.348392 9.808765 4.259086 19 6 0 1.637485 10.186832 4.202997 20 6 0 2.661765 9.350703 4.358436 21 6 0 3.062551 7.583978 6.292786 22 6 0 2.279400 6.924847 7.358517 23 6 0 0.980515 5.534064 8.859936 24 6 0 1.311181 6.769199 9.346579 25 6 0 0.950138 7.317848 10.667416 26 6 0 0.332410 6.522226 11.641477 27 6 0 -0.010178 7.052492 12.875001 28 6 0 0.268349 8.396467 13.151359 29 6 0 0.890112 9.200400 12.190032 30 6 0 1.227017 8.659677 10.958168 31 6 0 -0.083998 8.951155 14.430561 32 1 0 4.227319 5.638173 0.409546 33 1 0 6.007532 8.813889 2.438665 34 1 0 0.825969 6.470174 4.700503 35 1 0 -0.477056 10.446089 4.570759 36 1 0 3.689882 8.376082 6.689433 37 1 0 0.405202 4.750900 9.331426 38 1 0 0.122462 5.476884 11.442751 39 1 0 -0.487418 6.433541 13.626244 40 1 0 1.104065 10.240014 12.411368 41 1 0 1.708287 9.272544 10.205433 42 1 0 5.317379 8.152133 4.821920 43 1 0 5.576971 6.395833 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827029 4.932160 4.195608 0.000000 5 H 3.701986 5.067644 4.278319 0.977931 0.000000 6 N 7.610763 7.027995 3.892607 4.851442 4.161974 7 N 5.593669 5.966561 3.876400 2.772022 1.974456 8 N 5.646378 6.180017 2.862190 2.969949 2.553724 9 N 2.567173 5.635022 5.382719 4.192954 5.145284 10 N 9.353320 11.743334 12.354610 11.737281 12.702328 11 C 6.847361 6.495170 4.322617 4.049415 3.206575 12 C 6.915326 6.811072 2.892413 4.277674 3.810839 13 C 4.690871 6.139950 2.742673 2.421592 2.516690 14 C 3.350319 4.911971 2.962611 1.379523 1.912004 15 C 3.672694 3.696246 2.422166 2.480042 2.915578 16 C 3.529950 2.338313 3.595453 2.806034 3.125344 17 C 4.630915 1.341323 3.983327 4.131397 4.341506 18 C 5.560860 2.407732 3.567461 5.047874 5.299876 19 C 5.762687 3.569359 2.346561 4.838796 5.070189 20 C 5.092035 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862826 3.273874 2.399984 3.205474 22 C 1.743887 5.000966 4.696144 2.898166 3.850847 23 C 1.714327 5.957933 7.077759 4.493881 5.399867 24 C 2.543478 6.139351 6.694448 4.927458 5.886308 25 C 3.989182 7.168931 7.759407 6.383226 7.345737 26 C 4.701613 8.069785 9.094840 7.342859 8.292091 27 C 6.077725 9.154648 10.147692 8.678329 9.634430 28 C 6.764320 9.432979 10.042269 9.152674 10.117328 29 C 6.301567 8.687043 8.859000 8.413567 9.368921 30 C 4.985123 7.535868 7.637069 7.028443 7.982464 31 C 8.197998 10.696648 11.307992 10.583765 11.548715 32 H 7.359638 6.751397 5.281411 4.629673 3.694521 33 H 7.416764 7.309805 2.677500 4.962921 4.650992 34 H 2.934856 2.588973 4.471177 2.437632 2.760697 35 H 6.167519 2.684421 4.499447 6.011996 6.316096 36 H 3.746197 5.607773 3.092452 3.329521 4.066193 37 H 2.445131 6.539958 8.106523 5.261956 6.109949 38 H 4.422997 8.097020 9.421670 7.191105 8.108110 39 H 6.776183 9.930830 11.161852 9.469991 10.413549 40 H 7.129304 9.154637 9.010586 9.037031 9.975298 41 H 4.921205 7.096754 6.714320 6.584913 7.511485 42 H 5.274714 6.512138 2.259933 3.356486 3.552070 43 H 4.719454 6.961878 3.799331 2.588715 2.717678 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617660 6.142444 0.000000 10 N 15.687050 14.232511 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191880 14.597562 13 C 3.609450 2.431811 1.454707 4.896500 12.341241 14 C 4.488258 2.868862 2.438500 3.775515 11.377230 15 C 4.922476 3.706765 3.268941 3.606735 10.989358 16 C 5.563645 4.201038 4.199687 4.019387 11.130748 17 C 6.142122 5.140002 5.125371 4.814802 11.369291 18 C 6.390255 5.798598 5.483515 5.080224 11.231877 19 C 5.600087 5.264722 4.682389 5.042001 11.461964 20 C 4.699383 4.181929 3.470504 4.539574 11.508145 21 C 5.779412 4.328933 3.756697 2.409663 9.955122 22 C 7.087360 5.392625 5.042708 1.300335 8.874979 23 C 9.194305 7.252238 7.177296 2.307995 7.766165 24 C 9.303931 7.563778 7.249463 1.377726 6.863549 25 C 10.631859 8.976235 8.576400 2.459623 5.388564 26 C 11.808858 10.034555 9.739296 3.741038 4.831527 27 C 13.044151 11.337007 10.975078 4.879661 3.508947 28 C 13.218375 11.684902 11.179537 5.072718 2.596034 29 C 12.188288 10.800516 10.192084 4.226241 3.509628 30 C 10.859828 9.426205 8.851228 2.840470 4.833159 31 C 14.580453 13.093830 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179659 33 H 2.152411 3.226342 2.129124 7.332479 14.510505 34 H 5.895692 4.210885 4.476896 4.112624 11.214899 35 H 7.432475 6.882908 6.562954 5.482158 10.940710 36 H 6.022576 4.875170 4.031635 2.566612 9.718057 37 H 10.053609 8.029474 8.069643 3.351218 7.730199 38 H 11.847458 9.944741 9.784569 4.095375 5.635197 39 H 13.955352 12.176194 11.878816 5.845192 3.487826 40 H 12.509881 11.279377 10.571312 4.860793 3.489042 41 H 10.082458 8.799901 8.125085 2.466781 5.651722 42 H 3.931611 3.305280 2.069690 4.942460 12.126526 43 H 4.146900 2.792811 2.085987 5.114035 12.434271 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621681 1.516433 0.000000 15 C 4.643456 4.124097 2.680859 1.558252 0.000000 16 C 5.044071 5.059056 3.892164 2.586814 1.482898 17 C 5.750033 5.746689 4.983453 3.820583 2.455483 18 C 6.301521 5.866979 5.296093 4.364251 2.818222 19 C 5.736777 4.917220 4.478467 3.862046 2.419304 20 C 4.803531 3.856156 3.151697 2.664490 1.473072 21 C 5.478320 4.791874 2.596580 1.470828 1.576190 22 C 6.614620 6.176434 3.879821 2.616659 2.672787 23 C 8.507769 8.405656 6.081318 4.784641 4.870083 24 C 8.801035 8.378528 6.032530 4.829448 4.728085 25 C 10.201203 9.648696 7.309960 6.184377 5.971431 26 C 11.284957 10.869576 8.487013 7.328481 7.192484 27 C 12.578098 12.062117 9.691742 8.580190 8.371468 28 C 12.888239 12.166318 9.869884 8.845985 8.515244 29 C 11.961654 11.098200 8.886965 7.934158 7.522612 30 C 10.595878 9.793543 7.559015 6.563239 6.187785 31 C 14.288079 13.505545 11.231967 10.244190 9.878072 32 H 1.080307 3.136552 4.463510 4.877417 5.409347 33 H 3.151943 1.080351 2.873390 4.068328 4.438772 34 H 5.145194 5.494969 4.171291 2.767289 2.225221 35 H 7.367433 6.915507 6.323493 5.352825 3.797248 36 H 5.947506 4.884281 2.758834 2.182964 2.210341 37 H 9.279940 9.328790 7.024323 5.724129 5.842190 38 H 11.210745 10.982426 8.583663 7.380125 7.363768 39 H 13.430770 13.001973 10.606520 9.474506 9.311880 40 H 12.393081 11.380182 9.274798 8.418420 7.924811 41 H 9.920187 8.982570 6.848554 5.939006 5.479330 42 H 4.144653 2.665352 1.087160 2.176873 2.906561 43 H 3.899536 3.168863 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731684 4.056140 3.629446 2.650218 22 C 3.091382 4.136466 4.653197 4.583656 3.877044 23 C 4.717548 5.571832 6.311930 6.615658 6.136517 24 C 4.830138 5.572423 6.004041 6.184102 5.776661 25 C 6.089670 6.658311 6.901699 7.105788 6.845830 26 C 7.166540 7.723484 8.080921 8.394256 8.152844 27 C 8.374523 8.828550 9.053154 9.367098 9.216992 28 C 8.649925 9.005323 9.004083 9.227845 9.162669 29 C 7.792809 8.121765 7.972670 8.082347 8.030893 30 C 6.479090 6.906857 6.853472 6.937796 6.789145 31 C 10.016993 10.301068 10.216719 10.444781 10.447323 32 H 5.567991 6.196305 6.874510 6.464350 5.641594 33 H 5.546599 6.151493 6.027403 4.908682 3.894593 34 H 1.082954 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373183 3.697772 2.727721 37 H 5.536923 6.333498 7.163369 7.574210 7.140091 38 H 7.219649 7.850968 8.391739 8.768862 8.464163 39 H 9.239460 9.694894 9.991715 10.363396 10.213690 40 H 8.287977 8.528853 8.198580 8.225856 8.250274 41 H 5.925504 6.327853 6.123389 6.072081 5.924745 42 H 4.312701 5.251537 5.268021 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305185 7.330629 9.053268 9.468561 10.898859 33 H 5.003983 6.455416 8.789817 8.599753 9.773828 34 H 2.962806 3.063368 4.266271 4.680905 6.028102 35 H 4.866813 5.269610 6.682031 6.286952 6.999429 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293338 4.840449 2.722216 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951780 6.156546 5.896940 4.634909 3.406481 41 H 4.471475 3.734004 4.039337 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344293 43 H 3.083855 4.111744 6.089262 6.130085 7.404839 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920912 13.241762 13.624810 12.751717 11.375620 33 H 11.052171 12.175076 12.160357 11.019371 9.770314 34 H 6.958695 8.237758 8.685535 7.971907 6.641772 35 H 8.126930 8.983035 8.853433 7.840549 6.847929 36 H 6.263556 7.328273 7.311894 6.226942 4.936419 37 H 2.911912 4.245796 5.282118 5.310821 4.312796 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603073 9.718240 9.743303 8.659598 7.392036 43 H 8.494867 9.710498 9.964007 9.061169 7.747543 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451065 4.167932 0.000000 34 H 10.082526 5.538386 6.120254 0.000000 35 H 9.980231 7.909671 7.018532 4.186002 0.000000 36 H 8.631219 6.871825 4.861297 3.973705 5.112445 37 H 6.624397 9.746578 9.767504 4.957660 7.475126 38 H 4.586959 11.773168 11.262470 6.851238 8.501570 39 H 2.673584 14.054981 13.153417 9.021928 9.904669 40 H 2.673909 13.227827 11.204134 8.587576 8.001098 41 H 4.600791 10.747725 8.889126 6.239873 6.156500 42 H 11.051664 5.193965 2.567905 4.797550 6.237050 43 H 11.325488 4.806533 3.519914 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612554 2.250487 0.000000 39 H 8.327223 4.698246 2.460648 0.000000 40 H 6.549903 6.332837 4.958746 4.300927 0.000000 41 H 4.134322 4.786145 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830601 10.684819 8.928101 43 H 3.236237 6.968634 8.521822 10.577383 9.502981 41 42 43 41 H 0.000000 42 H 6.577467 0.000000 43 H 7.124335 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325754844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000042 -0.000032 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3239 1101. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000121 -0.000000204 -0.000000968 2 9 -0.000000169 0.000001125 0.000000393 3 9 -0.000000336 0.000001402 0.000000749 4 8 0.000000052 0.000000927 -0.000000934 5 1 -0.000000107 0.000001333 -0.000001000 6 7 -0.000000367 0.000002774 -0.000000306 7 7 -0.000000231 0.000002009 -0.000000765 8 7 -0.000000320 0.000001784 -0.000000471 9 7 0.000000071 -0.000000655 -0.000000008 10 7 0.000000483 -0.000003792 0.000000908 11 6 -0.000000347 0.000002638 -0.000000652 12 6 -0.000000265 0.000002125 -0.000000102 13 6 -0.000000183 0.000001144 -0.000000338 14 6 -0.000000078 0.000000804 -0.000000374 15 6 -0.000000070 0.000000947 0.000000161 16 6 -0.000000236 0.000000943 0.000000002 17 6 -0.000000292 0.000001176 0.000000470 18 6 -0.000000267 0.000000956 0.000001101 19 6 -0.000000410 0.000001130 0.000001144 20 6 -0.000000317 0.000001111 0.000000721 21 6 -0.000000073 0.000000289 -0.000000030 22 6 0.000000129 -0.000000229 -0.000000242 23 6 0.000000308 -0.000000902 -0.000000802 24 6 0.000000246 -0.000001076 -0.000000352 25 6 0.000000293 -0.000001650 -0.000000027 26 6 0.000000387 -0.000002126 -0.000000315 27 6 0.000000446 -0.000002589 -0.000000034 28 6 0.000000379 -0.000002823 0.000000427 29 6 0.000000252 -0.000002344 0.000000812 30 6 0.000000213 -0.000001802 0.000000509 31 6 0.000000453 -0.000003373 0.000000814 32 1 -0.000000348 0.000002900 -0.000000991 33 1 -0.000000384 0.000002144 0.000000252 34 1 -0.000000103 0.000000821 -0.000000379 35 1 -0.000000291 0.000000833 0.000001398 36 1 -0.000000076 0.000000193 0.000000227 37 1 0.000000319 -0.000001134 -0.000001099 38 1 0.000000458 -0.000002075 -0.000000769 39 1 0.000000557 -0.000003016 -0.000000310 40 1 0.000000208 -0.000002419 0.000001203 41 1 0.000000124 -0.000001432 0.000000730 42 1 -0.000000193 0.000001098 0.000000017 43 1 -0.000000040 0.000001036 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000028 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 51 53 119 121 138 DE= 2.09D-11 DEPred=-1.58D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00062 0.00223 0.00302 0.00617 0.00842 Eigenvalues --- 0.01148 0.01541 0.01626 0.01702 0.01788 Eigenvalues --- 0.01820 0.01911 0.01967 0.02034 0.02092 Eigenvalues --- 0.02109 0.02144 0.02155 0.02186 0.02194 Eigenvalues --- 0.02202 0.02206 0.02248 0.02269 0.02348 Eigenvalues --- 0.02498 0.02573 0.02576 0.02620 0.03007 Eigenvalues --- 0.03088 0.03559 0.04850 0.05322 0.05716 Eigenvalues --- 0.05973 0.06084 0.06793 0.07087 0.07487 Eigenvalues --- 0.07858 0.08131 0.09165 0.10555 0.12275 Eigenvalues --- 0.12976 0.14329 0.15478 0.15827 0.15895 Eigenvalues --- 0.15975 0.16000 0.16007 0.16021 0.16105 Eigenvalues --- 0.16483 0.17043 0.18383 0.19424 0.21172 Eigenvalues --- 0.21984 0.22229 0.22864 0.23053 0.23842 Eigenvalues --- 0.24010 0.24347 0.24393 0.24786 0.24984 Eigenvalues --- 0.25380 0.25640 0.26055 0.27675 0.28843 Eigenvalues --- 0.29675 0.30497 0.31286 0.32060 0.32533 Eigenvalues --- 0.33176 0.33313 0.34375 0.34711 0.34900 Eigenvalues --- 0.35111 0.35143 0.35311 0.35356 0.35419 Eigenvalues --- 0.35450 0.35473 0.35577 0.35804 0.35975 Eigenvalues --- 0.36132 0.36580 0.38832 0.40213 0.42253 Eigenvalues --- 0.42530 0.44033 0.45538 0.45842 0.46367 Eigenvalues --- 0.46632 0.47835 0.48314 0.49288 0.49984 Eigenvalues --- 0.50493 0.51300 0.52059 0.52182 0.53541 Eigenvalues --- 0.55345 0.55478 0.56861 0.59111 0.60469 Eigenvalues --- 0.64308 0.67521 1.29792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.52683381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42097 0.57903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00001 0.00000 0.00001 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.309804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612480 5.315366 7.281423 2 9 0 -1.115668 7.945797 3.831352 3 9 0 3.888860 9.618387 3.864489 4 8 0 3.105091 5.629127 4.901137 5 1 0 3.257146 5.388173 3.965632 6 7 0 5.277061 7.434518 0.956568 7 7 0 4.369513 6.034437 2.467813 8 7 0 4.958079 7.079226 3.088888 9 7 0 2.047206 7.544766 8.477738 10 7 0 -0.367736 9.397635 15.460568 11 6 0 4.583848 6.293989 1.190476 12 6 0 5.490526 7.902974 2.173898 13 6 0 4.934246 7.174469 4.540278 14 6 0 3.530659 6.931664 5.060431 15 6 0 2.415900 8.011407 4.920372 16 6 0 1.057800 7.521385 4.582098 17 6 0 0.114239 8.377779 4.147373 18 6 0 0.348405 9.808779 4.259088 19 6 0 1.637500 10.186839 4.203001 20 6 0 2.661775 9.350705 4.358439 21 6 0 3.062550 7.583974 6.292786 22 6 0 2.279395 6.924845 7.358515 23 6 0 0.980502 5.534067 8.859932 24 6 0 1.311176 6.769199 9.346578 25 6 0 0.950136 7.317847 10.667416 26 6 0 0.332454 6.522211 11.641495 27 6 0 -0.010134 7.052477 12.875019 28 6 0 0.268348 8.396465 13.151359 29 6 0 0.890066 9.200412 12.190015 30 6 0 1.226971 8.659689 10.958151 31 6 0 -0.083998 8.951153 14.430561 32 1 0 4.227306 5.638183 0.409541 33 1 0 6.007556 8.813871 2.438674 34 1 0 0.825964 6.470184 4.700499 35 1 0 -0.477040 10.446106 4.570760 36 1 0 3.689885 8.376074 6.689436 37 1 0 0.405181 4.750908 9.331420 38 1 0 0.122546 5.476859 11.442784 39 1 0 -0.487337 6.433516 13.626277 40 1 0 1.103985 10.240035 12.411337 41 1 0 1.708208 9.272566 10.205402 42 1 0 5.317383 8.152119 4.821925 43 1 0 5.576965 6.395817 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067640 4.278318 0.977931 0.000000 6 N 7.610766 7.027999 3.892607 4.851444 4.161977 7 N 5.593669 5.966552 3.876394 2.772021 1.974456 8 N 5.646378 6.180016 2.862189 2.969949 2.553725 9 N 2.567173 5.635024 5.382718 4.192954 5.145284 10 N 9.353320 11.743335 12.354611 11.737281 12.702327 11 C 6.847362 6.495165 4.322612 4.049416 3.206576 12 C 6.915329 6.811078 2.892417 4.277676 3.810842 13 C 4.690871 6.139950 2.742673 2.421592 2.516692 14 C 3.350319 4.911971 2.962611 1.379523 1.912004 15 C 3.672694 3.696246 2.422166 2.480042 2.915576 16 C 3.529950 2.338313 3.595453 2.806034 3.125340 17 C 4.630915 1.341323 3.983327 4.131397 4.341502 18 C 5.560859 2.407732 3.567461 5.047874 5.299873 19 C 5.762687 3.569359 2.346561 4.838796 5.070187 20 C 5.092034 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273874 2.399984 3.205473 22 C 1.743887 5.000967 4.696144 2.898166 3.850846 23 C 1.714327 5.957935 7.077759 4.493882 5.399868 24 C 2.543478 6.139354 6.694448 4.927458 5.886307 25 C 3.989182 7.168935 7.759407 6.383226 7.345736 26 C 4.701613 8.069819 9.094842 7.342856 8.292089 27 C 6.077725 9.154678 10.147694 8.678326 9.634428 28 C 6.764319 9.432981 10.042269 9.152674 10.117328 29 C 6.301566 8.687017 8.858998 8.413569 9.368922 30 C 4.985121 7.535838 7.637067 7.028446 7.982465 31 C 8.197997 10.696650 11.307992 10.583765 11.548715 32 H 7.359639 6.751388 5.281404 4.629674 3.694522 33 H 7.416768 7.309816 2.677511 4.962924 4.650995 34 H 2.934857 2.588973 4.471177 2.437633 2.760693 35 H 6.167519 2.684421 4.499447 6.011996 6.316092 36 H 3.746197 5.607773 3.092451 3.329521 4.066193 37 H 2.445132 6.539958 8.106523 5.261957 6.109950 38 H 4.422997 8.097081 9.421673 7.191099 8.108106 39 H 6.776183 9.930878 11.161855 9.469987 10.413547 40 H 7.129302 9.154591 9.010582 9.037035 9.975300 41 H 4.921204 7.096696 6.714314 6.584919 7.511488 42 H 5.274714 6.512138 2.259934 3.356485 3.552071 43 H 4.719455 6.961878 3.799332 2.588715 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142444 0.000000 10 N 15.687052 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431812 1.454707 4.896500 12.341241 14 C 4.488259 2.868860 2.438500 3.775515 11.377230 15 C 4.922478 3.706759 3.268941 3.606735 10.989358 16 C 5.563648 4.201031 4.199686 4.019388 11.130749 17 C 6.142125 5.139993 5.125370 4.814804 11.369292 18 C 6.390258 5.798589 5.483513 5.080225 11.231877 19 C 5.600089 5.264714 4.682387 5.042002 11.461965 20 C 4.699384 4.181921 3.470502 4.539574 11.508146 21 C 5.779414 4.328930 3.756696 2.409662 9.955122 22 C 7.087362 5.392624 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563776 7.249463 1.377726 6.863549 25 C 10.631860 8.976233 8.576400 2.459623 5.388563 26 C 11.808857 10.034550 9.739289 3.741036 4.831527 27 C 13.044150 11.337003 10.975073 4.879660 3.508947 28 C 13.218377 11.684900 11.179536 5.072718 2.596034 29 C 12.188290 10.800516 10.192089 4.226243 3.509628 30 C 10.859831 9.426205 8.851233 2.840473 4.833159 31 C 14.580454 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895695 4.210879 4.476896 4.112626 11.214900 35 H 7.432478 6.882899 6.562953 5.482159 10.940711 36 H 6.022576 4.875167 4.031634 2.566611 9.718058 37 H 10.053612 8.029475 8.069644 3.351218 7.730196 38 H 11.847454 9.944733 9.784556 4.095370 5.635197 39 H 13.955351 12.176188 11.878808 5.845190 3.487826 40 H 12.509885 11.279379 10.571321 4.860797 3.489042 41 H 10.082463 8.799903 8.125096 2.466786 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126525 43 H 4.146899 2.792815 2.085987 5.114035 12.434272 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124101 2.680859 1.558252 0.000000 16 C 5.044068 5.059061 3.892164 2.586814 1.482898 17 C 5.750028 5.746695 4.983453 3.820583 2.455483 18 C 6.301516 5.866985 5.296092 4.364250 2.818222 19 C 5.736772 4.917226 4.478467 3.862046 2.419304 20 C 4.803526 3.856161 3.151697 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507770 8.405658 6.081317 4.784641 4.870083 24 C 8.801035 8.378529 6.032529 4.829447 4.728086 25 C 10.201203 9.648697 7.309959 6.184377 5.971432 26 C 11.284956 10.869572 8.487002 7.328477 7.192492 27 C 12.578097 12.062114 9.691733 8.580187 8.371475 28 C 12.888238 12.166320 9.869883 8.845985 8.515245 29 C 11.961654 11.098206 8.886974 7.934161 7.522606 30 C 10.595878 9.793549 7.559024 6.563242 6.187777 31 C 14.288078 13.505547 11.231967 10.244190 9.878072 32 H 1.080307 3.136552 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145192 5.494974 4.171291 2.767290 2.225221 35 H 7.367427 6.915513 6.323493 5.352825 3.797248 36 H 5.947504 4.884282 2.758834 2.182964 2.210341 37 H 9.279942 9.328793 7.024323 5.724130 5.842190 38 H 11.210742 10.982417 8.583643 7.380117 7.363780 39 H 13.430768 13.001967 10.606505 9.474501 9.311890 40 H 12.393081 11.380192 9.274814 8.418426 7.924800 41 H 9.920187 8.982581 6.848574 5.939013 5.479315 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731684 4.056139 3.629446 2.650218 22 C 3.091383 4.136466 4.653197 4.583656 3.877044 23 C 4.717550 5.571834 6.311932 6.615659 6.136517 24 C 4.830140 5.572425 6.004043 6.184104 5.776662 25 C 6.089672 6.658314 6.901702 7.105789 6.845831 26 C 7.166558 7.723511 8.080948 8.394274 8.152853 27 C 8.374538 8.828573 9.053178 9.367114 9.217000 28 C 8.649927 9.005325 9.004084 9.227846 9.162670 29 C 7.792795 8.121744 7.972648 8.082332 8.030885 30 C 6.479074 6.906833 6.853447 6.937778 6.789135 31 C 10.016994 10.301069 10.216720 10.444782 10.447323 32 H 5.567985 6.196297 6.874500 6.464341 5.641586 33 H 5.546609 6.151504 6.027415 4.908694 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373182 3.697771 2.727721 37 H 5.536923 6.333498 7.163368 7.574209 7.140090 38 H 7.219681 7.851014 8.391783 8.768891 8.464178 39 H 9.239485 9.694931 9.991752 10.363421 10.213703 40 H 8.287953 8.528816 8.198540 8.225828 8.250260 41 H 5.925471 6.327803 6.123335 6.072043 5.924725 42 H 4.312701 5.251537 5.268021 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305183 7.330627 9.053269 9.468560 10.898858 33 H 5.003987 6.455419 8.789820 8.599756 9.773830 34 H 2.962807 3.063369 4.266273 4.680907 6.028105 35 H 4.866813 5.269610 6.682032 6.286955 6.999432 36 H 1.085497 2.131482 4.486515 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951784 6.156548 5.896936 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199568 7.344291 43 H 3.083855 4.111744 6.089261 6.130084 7.404838 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241762 13.624808 12.751713 11.375617 33 H 11.052166 12.175072 12.160360 11.019381 9.770324 34 H 6.958713 8.237773 8.685536 7.971894 6.641758 35 H 8.126963 8.983064 8.853435 7.840521 6.847897 36 H 6.263548 7.328267 7.311894 6.226949 4.936427 37 H 2.911915 4.245798 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603060 9.718229 9.743302 8.659607 7.392047 43 H 8.494850 9.710484 9.964007 9.061184 7.747559 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082527 5.538382 6.120262 0.000000 35 H 9.980233 7.909662 7.018544 4.186002 0.000000 36 H 8.631219 6.871822 4.861300 3.973705 5.112444 37 H 6.624394 9.746580 9.767508 4.957661 7.475125 38 H 4.586959 11.773169 11.262458 6.851270 8.501625 39 H 2.673584 14.054982 13.153409 9.021952 9.904715 40 H 2.673909 13.227822 11.204149 8.587555 8.001047 41 H 4.600791 10.747720 8.889142 6.239844 6.156435 42 H 11.051663 5.193965 2.567905 4.797550 6.237050 43 H 11.325488 4.806535 3.519909 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612539 2.250499 0.000000 39 H 8.327214 4.698250 2.460649 0.000000 40 H 6.549915 6.332830 4.958746 4.300927 0.000000 41 H 4.134339 4.786138 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830578 10.684801 8.928118 43 H 3.236238 6.968636 8.521790 10.577360 9.503007 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124367 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326022329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000033 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3176 1115. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000117 -0.000000292 -0.000000933 2 9 -0.000000177 0.000001125 0.000000397 3 9 -0.000000186 0.000001413 0.000000687 4 8 -0.000000044 0.000000897 -0.000000893 5 1 -0.000000073 0.000001319 -0.000001039 6 7 -0.000000457 0.000002688 -0.000000363 7 7 -0.000000169 0.000002017 -0.000000817 8 7 -0.000000307 0.000001737 -0.000000336 9 7 0.000000045 -0.000000657 0.000000054 10 7 0.000000509 -0.000003831 0.000000869 11 6 -0.000000316 0.000002632 -0.000000713 12 6 -0.000000324 0.000002221 -0.000000089 13 6 -0.000000133 0.000001162 -0.000000393 14 6 -0.000000011 0.000000904 -0.000000396 15 6 -0.000000151 0.000000683 0.000000227 16 6 -0.000000248 0.000000926 0.000000002 17 6 -0.000000266 0.000001201 0.000000457 18 6 -0.000000208 0.000001026 0.000001118 19 6 -0.000000597 0.000001098 0.000001142 20 6 -0.000000301 0.000001244 0.000000728 21 6 -0.000000033 0.000000314 -0.000000098 22 6 0.000000057 -0.000000155 -0.000000200 23 6 0.000000278 -0.000000906 -0.000000766 24 6 0.000000259 -0.000001057 -0.000000398 25 6 0.000000250 -0.000001696 0.000000020 26 6 0.000000397 -0.000002111 -0.000000431 27 6 0.000000356 -0.000002939 -0.000000189 28 6 0.000000433 -0.000002816 0.000000322 29 6 0.000000437 -0.000002197 0.000000621 30 6 0.000000264 -0.000001868 0.000000474 31 6 0.000000328 -0.000003165 0.000001199 32 1 -0.000000333 0.000002904 -0.000000968 33 1 -0.000000374 0.000002178 0.000000265 34 1 -0.000000085 0.000000829 -0.000000376 35 1 -0.000000283 0.000000813 0.000001397 36 1 -0.000000044 0.000000210 0.000000233 37 1 0.000000356 -0.000001117 -0.000001116 38 1 0.000000388 -0.000002002 -0.000000760 39 1 0.000000459 -0.000003009 -0.000000272 40 1 0.000000273 -0.000002398 0.000001267 41 1 0.000000173 -0.000001453 0.000000796 42 1 -0.000000181 0.000001089 0.000000025 43 1 -0.000000076 0.000001039 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000077 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 51 53 119 121 139 DE= 7.73D-12 DEPred=-1.31D-11 R=-5.90D-01 Trust test=-5.90D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00060 0.00203 0.00294 0.00589 0.00821 Eigenvalues --- 0.01104 0.01542 0.01643 0.01701 0.01807 Eigenvalues --- 0.01818 0.01905 0.01967 0.02012 0.02091 Eigenvalues --- 0.02109 0.02144 0.02154 0.02187 0.02193 Eigenvalues --- 0.02205 0.02206 0.02250 0.02266 0.02348 Eigenvalues --- 0.02499 0.02560 0.02587 0.02612 0.02999 Eigenvalues --- 0.03120 0.03517 0.04733 0.05312 0.05714 Eigenvalues --- 0.06015 0.06201 0.06799 0.06944 0.07496 Eigenvalues --- 0.07865 0.08126 0.09154 0.10534 0.12342 Eigenvalues --- 0.12972 0.14263 0.15396 0.15777 0.15892 Eigenvalues --- 0.15971 0.15999 0.16007 0.16019 0.16099 Eigenvalues --- 0.16456 0.17169 0.18366 0.19413 0.21165 Eigenvalues --- 0.21953 0.22212 0.22685 0.22973 0.23847 Eigenvalues --- 0.23969 0.24332 0.24356 0.24787 0.24982 Eigenvalues --- 0.25374 0.25561 0.26050 0.27661 0.28858 Eigenvalues --- 0.29205 0.29775 0.31074 0.31695 0.32119 Eigenvalues --- 0.32610 0.33307 0.34338 0.34719 0.34872 Eigenvalues --- 0.35098 0.35120 0.35308 0.35356 0.35420 Eigenvalues --- 0.35453 0.35471 0.35568 0.35795 0.35973 Eigenvalues --- 0.36107 0.36274 0.39063 0.40226 0.42232 Eigenvalues --- 0.42539 0.43309 0.45387 0.45795 0.46364 Eigenvalues --- 0.46537 0.47832 0.48205 0.49123 0.49599 Eigenvalues --- 0.50542 0.51566 0.52092 0.52335 0.54180 Eigenvalues --- 0.55373 0.56669 0.56848 0.59625 0.60382 Eigenvalues --- 0.64305 0.67497 1.29540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.41952759D-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: 0.19888 0.80112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52756 -0.00000 -0.00000 0.00000 0.00000 0.52757 D57 1.24706 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 0.00001 0.00001 -0.12655 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19188 -0.00000 0.00000 0.00000 0.00001 1.19189 D78 -1.96273 -0.00000 0.00000 0.00001 0.00001 -1.96272 D79 -2.74184 -0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38673 -0.00000 0.00000 0.00001 0.00001 0.38673 D81 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 -0.00000 -0.00000 0.00000 -0.00000 -3.12683 D84 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D85 -3.01771 -0.00000 -0.00004 -0.00000 -0.00004 -3.01775 D86 0.12478 -0.00000 -0.00004 -0.00000 -0.00004 0.12475 D87 0.13199 -0.00000 -0.00004 -0.00000 -0.00004 0.13195 D88 -3.00870 -0.00000 -0.00004 -0.00000 -0.00004 -3.00874 D89 -3.13357 0.00000 -0.00000 0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 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 0.000022 0.000004 NO Predicted change in Energy=-4.369588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612503 5.315358 7.281430 2 9 0 -1.115672 7.945781 3.831372 3 9 0 3.888850 9.618388 3.864483 4 8 0 3.105102 5.629126 4.901138 5 1 0 3.257153 5.388173 3.965632 6 7 0 5.277053 7.434525 0.956562 7 7 0 4.369510 6.034443 2.467809 8 7 0 4.958077 7.079233 3.088882 9 7 0 2.047211 7.544765 8.477738 10 7 0 -0.367752 9.397645 15.460558 11 6 0 4.583841 6.293996 1.190471 12 6 0 5.490522 7.902980 2.173891 13 6 0 4.934249 7.174476 4.540273 14 6 0 3.530665 6.931664 5.060430 15 6 0 2.415901 8.011403 4.920375 16 6 0 1.057801 7.521376 4.582107 17 6 0 0.114235 8.377767 4.147387 18 6 0 0.348397 9.808768 4.259103 19 6 0 1.637490 10.186832 4.203009 20 6 0 2.661769 9.350702 4.358440 21 6 0 3.062557 7.583973 6.292787 22 6 0 2.279406 6.924842 7.358518 23 6 0 0.980522 5.534060 8.859938 24 6 0 1.311184 6.769196 9.346579 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332419 6.522223 11.641479 27 6 0 -0.010173 7.052491 12.875001 28 6 0 0.268341 8.396470 13.151353 29 6 0 0.890096 9.200405 12.190022 30 6 0 1.227005 8.659680 10.958161 31 6 0 -0.084010 8.951161 14.430553 32 1 0 4.227298 5.638189 0.409538 33 1 0 6.007552 8.813877 2.438666 34 1 0 0.825970 6.470174 4.700507 35 1 0 -0.477049 10.446092 4.570781 36 1 0 3.689890 8.376076 6.689434 37 1 0 0.405208 4.750896 9.331428 38 1 0 0.122482 5.476879 11.442759 39 1 0 -0.487406 6.433540 13.626248 40 1 0 1.104039 10.240022 12.411354 41 1 0 1.708269 9.272548 10.205422 42 1 0 5.317382 8.152128 4.821918 43 1 0 5.576973 6.395827 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278317 0.977931 0.000000 6 N 7.610766 7.028005 3.892605 4.851445 4.161977 7 N 5.593668 5.966551 3.876389 2.772020 1.974456 8 N 5.646378 6.180018 2.862187 2.969949 2.553726 9 N 2.567173 5.635011 5.382719 4.192955 5.145284 10 N 9.353321 11.743307 12.354608 11.737283 12.702328 11 C 6.847362 6.495167 4.322608 4.049416 3.206577 12 C 6.915329 6.811084 2.892418 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696246 2.422166 2.480042 2.915574 16 C 3.529952 2.338313 3.595453 2.806035 3.125340 17 C 4.630916 1.341323 3.983327 4.131398 4.341502 18 C 5.560860 2.407732 3.567461 5.047875 5.299872 19 C 5.762687 3.569359 2.346561 4.838797 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000962 4.696146 2.898167 3.850846 23 C 1.714327 5.957927 7.077760 4.493882 5.399867 24 C 2.543478 6.139340 6.694448 4.927459 5.886307 25 C 3.989183 7.168915 7.759406 6.383227 7.345737 26 C 4.701613 8.069774 9.094840 7.342860 8.292091 27 C 6.077725 9.154634 10.147692 8.678330 9.634430 28 C 6.764320 9.432956 10.042267 9.152675 10.117328 29 C 6.301567 8.687014 8.858998 8.413568 9.368921 30 C 4.985122 7.535841 7.637068 7.028444 7.982463 31 C 8.197998 10.696623 11.307990 10.583766 11.548715 32 H 7.359639 6.751389 5.281399 4.629673 3.694522 33 H 7.416769 7.309825 2.677516 4.962925 4.650996 34 H 2.934859 2.588973 4.471177 2.437633 2.760692 35 H 6.167518 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607772 3.092455 3.329522 4.066193 37 H 2.445132 6.539952 8.106524 5.261957 6.109949 38 H 4.422997 8.097018 9.421671 7.191106 8.108111 39 H 6.776183 9.930820 11.161852 9.469992 10.413550 40 H 7.129303 9.154602 9.010583 9.037032 9.975297 41 H 4.921205 7.096722 6.714317 6.584915 7.511484 42 H 5.274713 6.512138 2.259935 3.356486 3.552072 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609449 2.431812 1.454708 4.896502 12.341245 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706755 3.268940 3.606732 10.989352 16 C 5.563651 4.201029 4.199686 4.019381 11.130736 17 C 6.142130 5.139992 5.125372 4.814793 11.369270 18 C 6.390263 5.798587 5.483515 5.080213 11.231852 19 C 5.600093 5.264712 4.682388 5.041993 11.461946 20 C 4.699386 4.181918 3.470502 4.539570 11.508137 21 C 5.779414 4.328929 3.756696 2.409663 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766165 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631861 8.976232 8.576401 2.459623 5.388564 26 C 11.808860 10.034553 9.739296 3.741038 4.831527 27 C 13.044153 11.337005 10.975079 4.879661 3.508947 28 C 13.218377 11.684899 11.179538 5.072718 2.596034 29 C 12.188288 10.800512 10.192085 4.226242 3.509628 30 C 10.859829 9.426201 8.851229 2.840470 4.833159 31 C 14.580454 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895697 4.210876 4.476896 4.112620 11.214889 35 H 7.432483 6.882897 6.562954 5.482144 10.940678 36 H 6.022577 4.875166 4.031635 2.566613 9.718059 37 H 10.053613 8.029473 8.069644 3.351218 7.730199 38 H 11.847460 9.944739 9.784568 4.095374 5.635197 39 H 13.955354 12.176193 11.878817 5.845192 3.487826 40 H 12.509881 11.279373 10.571314 4.860794 3.489042 41 H 10.082459 8.799897 8.125087 2.466781 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126530 43 H 4.146898 2.792817 2.085987 5.114040 12.434280 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124103 2.680859 1.558252 0.000000 16 C 5.044067 5.059065 3.892164 2.586815 1.482898 17 C 5.750029 5.746701 4.983453 3.820583 2.455483 18 C 6.301517 5.866991 5.296092 4.364250 2.818222 19 C 5.736771 4.917231 4.478466 3.862046 2.419304 20 C 4.803524 3.856164 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032531 4.829448 4.728082 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284957 10.869579 8.487014 7.328481 7.192482 27 C 12.578097 12.062120 9.691744 8.580190 8.371465 28 C 12.888236 12.166322 9.869887 8.845985 8.515239 29 C 11.961651 11.098204 8.886970 7.934159 7.522605 30 C 10.595875 9.793547 7.559019 6.563239 6.187778 31 C 14.288076 13.505549 11.231971 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877415 5.409339 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145191 5.494977 4.171292 2.767290 2.225221 35 H 7.367429 6.915519 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210745 10.982428 8.583662 7.380124 7.363768 39 H 13.430769 13.001975 10.606521 9.474506 9.311878 40 H 12.393077 11.380186 9.274804 8.418422 7.924802 41 H 9.920183 8.982575 6.848560 5.939007 5.479321 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136462 4.653193 4.583653 3.877043 23 C 4.717546 5.571827 6.311925 6.615654 6.136516 24 C 4.830132 5.572413 6.004030 6.184095 5.776658 25 C 6.089662 6.658297 6.901684 7.105776 6.845825 26 C 7.166535 7.723475 8.080911 8.394248 8.152841 27 C 8.374516 8.828538 9.053140 9.367088 9.216987 28 C 8.649915 9.005304 9.004061 9.227829 9.162662 29 C 7.792794 8.121741 7.972643 8.082328 8.030884 30 C 6.479076 6.906835 6.853447 6.937778 6.789136 31 C 10.016981 10.301048 10.216696 10.444764 10.447315 32 H 5.567983 6.196296 6.874500 6.464339 5.641583 33 H 5.546614 6.151512 6.027423 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219649 7.850966 8.391735 8.768858 8.464162 39 H 9.239456 9.694885 9.991704 10.363388 10.213687 40 H 8.287960 8.528825 8.198547 8.225832 8.250262 41 H 5.925486 6.327825 6.123357 6.072058 5.924733 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468559 10.898856 33 H 5.003989 6.455422 8.789822 8.599759 9.773834 34 H 2.962807 3.063367 4.266270 4.680901 6.028096 35 H 4.866810 5.269604 6.682024 6.286939 6.999409 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067701 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083855 4.111746 6.089264 6.130089 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624805 12.751710 11.375614 33 H 11.052176 12.175081 12.160363 11.019379 9.770322 34 H 6.958692 8.237753 8.685526 7.971895 6.641761 35 H 8.126916 8.983016 8.853405 7.840515 6.847897 36 H 6.263556 7.328273 7.311895 6.226944 4.936421 37 H 2.911912 4.245797 5.282118 5.310820 4.312795 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603073 9.718241 9.743306 8.659602 7.392041 43 H 8.494870 9.710503 9.964015 9.061179 7.747553 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082517 5.538380 6.120266 0.000000 35 H 9.980201 7.909662 7.018553 4.186002 0.000000 36 H 8.631220 6.871821 4.861302 3.973705 5.112440 37 H 6.624397 9.746578 9.767510 4.957659 7.475119 38 H 4.586959 11.773168 11.262473 6.851239 8.501564 39 H 2.673584 14.054979 13.153421 9.021926 9.904654 40 H 2.673909 13.227819 11.204143 8.587562 8.001056 41 H 4.600792 10.747717 8.889135 6.239859 6.156461 42 H 11.051668 5.193964 2.567905 4.797550 6.237048 43 H 11.325497 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612551 2.250489 0.000000 39 H 8.327222 4.698247 2.460648 0.000000 40 H 6.549907 6.332836 4.958746 4.300927 0.000000 41 H 4.134327 4.786143 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830599 10.684818 8.928107 43 H 3.236238 6.968636 8.521822 10.577386 9.502994 41 42 43 41 H 0.000000 42 H 6.577474 0.000000 43 H 7.124347 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329390315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000037 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2346 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000000177 -0.000000954 2 9 -0.000000226 0.000001135 0.000000378 3 9 -0.000000377 0.000001386 0.000000760 4 8 -0.000000044 0.000000889 -0.000000948 5 1 -0.000000081 0.000001335 -0.000000962 6 7 -0.000000389 0.000002754 -0.000000237 7 7 -0.000000252 0.000001986 -0.000000832 8 7 -0.000000187 0.000001854 -0.000000418 9 7 0.000000124 -0.000000690 0.000000022 10 7 0.000000487 -0.000003798 0.000000979 11 6 -0.000000341 0.000002559 -0.000000740 12 6 -0.000000352 0.000002243 -0.000000123 13 6 -0.000000123 0.000001179 -0.000000361 14 6 -0.000000076 0.000000874 -0.000000383 15 6 -0.000000174 0.000000933 0.000000150 16 6 -0.000000109 0.000000927 0.000000067 17 6 -0.000000307 0.000000997 0.000000482 18 6 -0.000000341 0.000001070 0.000001054 19 6 -0.000000190 0.000001089 0.000001137 20 6 -0.000000304 0.000001119 0.000000725 21 6 -0.000000067 0.000000315 -0.000000061 22 6 0.000000081 -0.000000197 -0.000000345 23 6 0.000000251 -0.000000885 -0.000000787 24 6 0.000000192 -0.000001081 -0.000000246 25 6 0.000000285 -0.000001678 -0.000000054 26 6 0.000000407 -0.000002126 -0.000000344 27 6 0.000000447 -0.000002702 -0.000000055 28 6 0.000000388 -0.000002792 0.000000460 29 6 0.000000279 -0.000002303 0.000000748 30 6 0.000000207 -0.000001803 0.000000530 31 6 0.000000448 -0.000003347 0.000000719 32 1 -0.000000342 0.000002893 -0.000000971 33 1 -0.000000388 0.000002109 0.000000263 34 1 -0.000000090 0.000000877 -0.000000391 35 1 -0.000000355 0.000000860 0.000001422 36 1 -0.000000063 0.000000176 0.000000226 37 1 0.000000332 -0.000001140 -0.000001089 38 1 0.000000444 -0.000002056 -0.000000753 39 1 0.000000544 -0.000003026 -0.000000307 40 1 0.000000220 -0.000002413 0.000001209 41 1 0.000000120 -0.000001432 0.000000758 42 1 -0.000000179 0.000001060 0.000000021 43 1 -0.000000072 0.000001025 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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 51 53 119 121 140 DE= -3.00D-11 DEPred=-4.37D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00059 0.00223 0.00302 0.00614 0.00831 Eigenvalues --- 0.01138 0.01542 0.01625 0.01701 0.01784 Eigenvalues --- 0.01820 0.01910 0.01967 0.02030 0.02092 Eigenvalues --- 0.02109 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02204 0.02207 0.02246 0.02269 0.02348 Eigenvalues --- 0.02498 0.02573 0.02575 0.02619 0.02996 Eigenvalues --- 0.03089 0.03541 0.04843 0.05318 0.05715 Eigenvalues --- 0.05967 0.06080 0.06794 0.07057 0.07489 Eigenvalues --- 0.07858 0.08119 0.09163 0.10545 0.12255 Eigenvalues --- 0.12980 0.14299 0.15464 0.15813 0.15893 Eigenvalues --- 0.15971 0.15998 0.16007 0.16020 0.16104 Eigenvalues --- 0.16481 0.17022 0.18382 0.19431 0.21171 Eigenvalues --- 0.21979 0.22226 0.22831 0.23019 0.23832 Eigenvalues --- 0.24003 0.24341 0.24387 0.24783 0.24984 Eigenvalues --- 0.25380 0.25632 0.26047 0.27648 0.28804 Eigenvalues --- 0.29618 0.30407 0.31286 0.32020 0.32523 Eigenvalues --- 0.32969 0.33309 0.34365 0.34713 0.34891 Eigenvalues --- 0.35097 0.35132 0.35310 0.35356 0.35419 Eigenvalues --- 0.35450 0.35465 0.35575 0.35797 0.35974 Eigenvalues --- 0.36131 0.36459 0.38723 0.40234 0.42277 Eigenvalues --- 0.42531 0.43960 0.45527 0.45837 0.46367 Eigenvalues --- 0.46594 0.47814 0.48303 0.49272 0.49904 Eigenvalues --- 0.50422 0.51270 0.52051 0.52176 0.53425 Eigenvalues --- 0.55242 0.55474 0.56855 0.59093 0.60461 Eigenvalues --- 0.64304 0.67320 1.29730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.75137693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83854 0.16146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.86949 D37 2.90952 0.00000 0.00000 0.00000 0.00000 2.90952 D38 1.60589 0.00000 0.00000 0.00000 0.00000 1.60589 D39 -0.04160 -0.00000 -0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 0.00000 0.00000 0.00000 -2.56116 D41 2.45296 0.00000 -0.00000 0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27821 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 -0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 0.00000 -0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 -0.00000 -0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 0.00000 -0.00000 0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 -0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 -0.00000 -0.00000 -0.12655 D76 3.00203 -0.00000 -0.00000 -0.00000 -0.00000 3.00202 D77 1.19189 0.00000 -0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 -0.00000 -0.00000 -0.00000 -1.96272 D79 -2.74184 0.00000 -0.00000 -0.00000 -0.00000 -2.74184 D80 0.38673 0.00000 -0.00000 -0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00000 0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01775 0.00000 0.00001 0.00000 0.00001 -3.01774 D86 0.12475 0.00000 0.00001 0.00000 0.00001 0.12475 D87 0.13195 0.00000 0.00001 -0.00000 0.00001 0.13196 D88 -3.00874 0.00000 0.00001 0.00000 0.00001 -3.00873 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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 YES Predicted change in Energy=-1.516377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612499 5.315360 7.281429 2 9 0 -1.115671 7.945783 3.831368 3 9 0 3.888852 9.618388 3.864483 4 8 0 3.105100 5.629127 4.901138 5 1 0 3.257152 5.388173 3.965632 6 7 0 5.277054 7.434523 0.956563 7 7 0 4.369512 6.034441 2.467811 8 7 0 4.958078 7.079231 3.088883 9 7 0 2.047210 7.544766 8.477738 10 7 0 -0.367749 9.397642 15.460560 11 6 0 4.583843 6.293994 1.190472 12 6 0 5.490522 7.902979 2.173892 13 6 0 4.934249 7.174475 4.540274 14 6 0 3.530664 6.931665 5.060430 15 6 0 2.415900 8.011404 4.920374 16 6 0 1.057801 7.521378 4.582105 17 6 0 0.114235 8.377769 4.147384 18 6 0 0.348398 9.808770 4.259099 19 6 0 1.637492 10.186833 4.203006 20 6 0 2.661770 9.350702 4.358439 21 6 0 3.062555 7.583974 6.292787 22 6 0 2.279404 6.924843 7.358517 23 6 0 0.980519 5.534062 8.859937 24 6 0 1.311183 6.769197 9.346579 25 6 0 0.950138 7.317847 10.667415 26 6 0 0.332425 6.522221 11.641482 27 6 0 -0.010167 7.052489 12.875004 28 6 0 0.268342 8.396469 13.151355 29 6 0 0.890091 9.200406 12.190022 30 6 0 1.227000 8.659681 10.958159 31 6 0 -0.084007 8.951159 14.430555 32 1 0 4.227300 5.638187 0.409539 33 1 0 6.007551 8.813877 2.438667 34 1 0 0.825969 6.470176 4.700506 35 1 0 -0.477048 10.446095 4.570775 36 1 0 3.689889 8.376076 6.689434 37 1 0 0.405204 4.750898 9.331427 38 1 0 0.122492 5.476876 11.442762 39 1 0 -0.487395 6.433535 13.626253 40 1 0 1.104030 10.240024 12.411352 41 1 0 1.708259 9.272551 10.205420 42 1 0 5.317382 8.152126 4.821919 43 1 0 5.576971 6.395826 4.960052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610766 7.028003 3.892604 4.851445 4.161977 7 N 5.593668 5.966552 3.876390 2.772021 1.974456 8 N 5.646378 6.180018 2.862187 2.969949 2.553726 9 N 2.567173 5.635014 5.382720 4.192955 5.145284 10 N 9.353320 11.743313 12.354610 11.737282 12.702328 11 C 6.847362 6.495167 4.322608 4.049416 3.206576 12 C 6.915329 6.811083 2.892416 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915575 16 C 3.529952 2.338313 3.595453 2.806035 3.125340 17 C 4.630916 1.341323 3.983327 4.131398 4.341503 18 C 5.560860 2.407732 3.567461 5.047874 5.299873 19 C 5.762687 3.569359 2.346561 4.838796 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000963 4.696145 2.898166 3.850846 23 C 1.714327 5.957929 7.077760 4.493882 5.399867 24 C 2.543478 6.139343 6.694449 4.927458 5.886307 25 C 3.989182 7.168919 7.759407 6.383227 7.345736 26 C 4.701613 8.069782 9.094841 7.342859 8.292090 27 C 6.077725 9.154642 10.147693 8.678329 9.634429 28 C 6.764319 9.432961 10.042268 9.152675 10.117328 29 C 6.301566 8.687016 8.858999 8.413568 9.368921 30 C 4.985122 7.535842 7.637069 7.028444 7.982463 31 C 8.197998 10.696629 11.307992 10.583766 11.548715 32 H 7.359638 6.751389 5.281400 4.629673 3.694522 33 H 7.416768 7.309822 2.677513 4.962924 4.650996 34 H 2.934858 2.588973 4.471177 2.437633 2.760693 35 H 6.167519 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539954 8.106524 5.261956 6.109949 38 H 4.422997 8.097029 9.421672 7.191104 8.108109 39 H 6.776183 9.930830 11.161853 9.469991 10.413549 40 H 7.129303 9.154602 9.010584 9.037033 9.975298 41 H 4.921205 7.096719 6.714318 6.584915 7.511485 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719453 6.961879 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896502 12.341244 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922478 3.706757 3.268940 3.606733 10.989354 16 C 5.563650 4.201030 4.199687 4.019382 11.130739 17 C 6.142129 5.139993 5.125372 4.814795 11.369275 18 C 6.390261 5.798588 5.483515 5.080216 11.231858 19 C 5.600091 5.264712 4.682388 5.041996 11.461952 20 C 4.699385 4.181919 3.470502 4.539572 11.508140 21 C 5.779414 4.328929 3.756696 2.409663 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766165 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576401 2.459623 5.388564 26 C 11.808859 10.034552 9.739295 3.741038 4.831527 27 C 13.044152 11.337005 10.975078 4.879661 3.508948 28 C 13.218377 11.684899 11.179538 5.072718 2.596034 29 C 12.188289 10.800513 10.192086 4.226242 3.509628 30 C 10.859829 9.426202 8.851230 2.840471 4.833159 31 C 14.580454 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179655 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895697 4.210878 4.476897 4.112621 11.214891 35 H 7.432481 6.882898 6.562954 5.482148 10.940686 36 H 6.022577 4.875166 4.031635 2.566613 9.718059 37 H 10.053612 8.029473 8.069643 3.351218 7.730198 38 H 11.847458 9.944738 9.784566 4.095373 5.635197 39 H 13.955353 12.176192 11.878815 5.845191 3.487826 40 H 12.509882 11.279375 10.571316 4.860795 3.489042 41 H 10.082460 8.799898 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126529 43 H 4.146898 2.792816 2.085987 5.114039 12.434279 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643451 4.124102 2.680859 1.558252 0.000000 16 C 5.044068 5.059064 3.892164 2.586814 1.482898 17 C 5.750029 5.746699 4.983453 3.820583 2.455484 18 C 6.301516 5.866989 5.296093 4.364250 2.818222 19 C 5.736771 4.917229 4.478466 3.862046 2.419304 20 C 4.803524 3.856162 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032531 4.829448 4.728083 25 C 10.201202 9.648699 7.309962 6.184377 5.971428 26 C 11.284956 10.869577 8.487012 7.328480 7.192484 27 C 12.578097 12.062119 9.691742 8.580189 8.371467 28 C 12.888237 12.166321 9.869887 8.845985 8.515241 29 C 11.961652 11.098204 8.886971 7.934160 7.522606 30 C 10.595876 9.793547 7.559020 6.563240 6.187778 31 C 14.288077 13.505549 11.231971 10.244191 9.878068 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145192 5.494976 4.171292 2.767290 2.225221 35 H 7.367428 6.915517 6.323492 5.352825 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982426 8.583658 7.380123 7.363770 39 H 13.430769 13.001974 10.606518 9.474505 9.311880 40 H 12.393078 11.380187 9.274806 8.418423 7.924803 41 H 9.920184 8.982576 6.848563 5.939009 5.479321 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091381 4.136463 4.653194 4.583654 3.877043 23 C 4.717547 5.571829 6.311927 6.615656 6.136516 24 C 4.830134 5.572416 6.004034 6.184097 5.776659 25 C 6.089664 6.658301 6.901688 7.105780 6.845827 26 C 7.166539 7.723482 8.080918 8.394254 8.152844 27 C 8.374520 8.828545 9.053148 9.367094 9.216990 28 C 8.649917 9.005309 9.004067 9.227834 9.162664 29 C 7.792795 8.121743 7.972646 8.082330 8.030885 30 C 6.479076 6.906836 6.853449 6.937780 6.789137 31 C 10.016984 10.301053 10.216702 10.444769 10.447318 32 H 5.567984 6.196297 6.874500 6.464339 5.641584 33 H 5.546612 6.151510 6.027420 4.908699 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536921 6.333495 7.163366 7.574207 7.140090 38 H 7.219655 7.850975 8.391744 8.768865 8.464165 39 H 9.239461 9.694894 9.991714 10.363396 10.213690 40 H 8.287960 8.528825 8.198548 8.225834 8.250263 41 H 5.925485 6.327823 6.123356 6.072058 5.924734 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468559 10.898856 33 H 5.003988 6.455421 8.789821 8.599758 9.773833 34 H 2.962806 3.063367 4.266270 4.680902 6.028097 35 H 4.866811 5.269606 6.682026 6.286943 6.999414 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344294 43 H 3.083856 4.111745 6.089263 6.130088 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241760 13.624806 12.751711 11.375615 33 H 11.052174 12.175079 12.160363 11.019379 9.770322 34 H 6.958695 8.237756 8.685527 7.971895 6.641760 35 H 8.126926 8.983026 8.853413 7.840518 6.847899 36 H 6.263555 7.328272 7.311895 6.226945 4.936423 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603071 9.718239 9.743305 8.659603 7.392042 43 H 8.494866 9.710499 9.964013 9.061180 7.747554 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082519 5.538381 6.120265 0.000000 35 H 9.980209 7.909662 7.018550 4.186002 0.000000 36 H 8.631220 6.871822 4.861301 3.973705 5.112441 37 H 6.624396 9.746578 9.767509 4.957659 7.475121 38 H 4.586959 11.773168 11.262470 6.851244 8.501576 39 H 2.673584 14.054979 13.153419 9.021930 9.904666 40 H 2.673909 13.227820 11.204144 8.587561 8.001057 41 H 4.600792 10.747718 8.889136 6.239857 6.156459 42 H 11.051667 5.193964 2.567905 4.797551 6.237049 43 H 11.325495 4.806536 3.519908 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612549 2.250490 0.000000 39 H 8.327221 4.698247 2.460648 0.000000 40 H 6.549909 6.332835 4.958746 4.300927 0.000000 41 H 4.134329 4.786143 4.295675 4.958126 2.483391 42 H 2.487268 7.485553 8.830595 10.684815 8.928109 43 H 3.236238 6.968635 8.521816 10.577381 9.502996 41 42 43 41 H 0.000000 42 H 6.577477 0.000000 43 H 7.124350 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328655286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2339 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 -0.000000155 -0.000000942 2 9 -0.000000287 0.000001132 0.000000373 3 9 -0.000000482 0.000001383 0.000000803 4 8 -0.000000001 0.000000892 -0.000000915 5 1 -0.000000093 0.000001325 -0.000001000 6 7 -0.000000392 0.000002744 -0.000000234 7 7 -0.000000267 0.000002008 -0.000000822 8 7 -0.000000184 0.000001844 -0.000000424 9 7 0.000000074 -0.000000687 -0.000000042 10 7 0.000000478 -0.000003786 0.000000949 11 6 -0.000000327 0.000002593 -0.000000750 12 6 -0.000000337 0.000002191 -0.000000122 13 6 -0.000000143 0.000001178 -0.000000341 14 6 -0.000000139 0.000000884 -0.000000380 15 6 -0.000000183 0.000001049 0.000000080 16 6 -0.000000055 0.000000931 0.000000082 17 6 -0.000000241 0.000000923 0.000000505 18 6 -0.000000360 0.000001064 0.000001066 19 6 -0.000000101 0.000001122 0.000001154 20 6 -0.000000253 0.000001029 0.000000682 21 6 -0.000000067 0.000000316 -0.000000020 22 6 0.000000121 -0.000000209 -0.000000351 23 6 0.000000262 -0.000000886 -0.000000783 24 6 0.000000189 -0.000001073 -0.000000197 25 6 0.000000296 -0.000001663 -0.000000058 26 6 0.000000385 -0.000002092 -0.000000372 27 6 0.000000399 -0.000002709 -0.000000094 28 6 0.000000395 -0.000002788 0.000000453 29 6 0.000000328 -0.000002319 0.000000752 30 6 0.000000237 -0.000001853 0.000000530 31 6 0.000000442 -0.000003341 0.000000786 32 1 -0.000000350 0.000002903 -0.000000978 33 1 -0.000000387 0.000002108 0.000000254 34 1 -0.000000100 0.000000893 -0.000000398 35 1 -0.000000380 0.000000887 0.000001429 36 1 -0.000000076 0.000000156 0.000000224 37 1 0.000000323 -0.000001156 -0.000001082 38 1 0.000000408 -0.000002057 -0.000000765 39 1 0.000000503 -0.000003013 -0.000000313 40 1 0.000000252 -0.000002417 0.000001229 41 1 0.000000159 -0.000001438 0.000000771 42 1 -0.000000182 0.000001062 0.000000012 43 1 -0.000000061 0.000001026 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003786 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 0.000000210 RMS 0.000000043 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 51 53 119 121 141 DE= 2.46D-11 DEPred=-1.52D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00052 0.00215 0.00308 0.00596 0.00817 Eigenvalues --- 0.01105 0.01542 0.01640 0.01699 0.01792 Eigenvalues --- 0.01820 0.01905 0.01968 0.02020 0.02091 Eigenvalues --- 0.02110 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02215 0.02244 0.02267 0.02348 Eigenvalues --- 0.02501 0.02568 0.02582 0.02619 0.02989 Eigenvalues --- 0.03118 0.03511 0.04810 0.05308 0.05716 Eigenvalues --- 0.06010 0.06140 0.06799 0.06970 0.07499 Eigenvalues --- 0.07861 0.08098 0.09156 0.10630 0.12298 Eigenvalues --- 0.13019 0.14193 0.15403 0.15757 0.15889 Eigenvalues --- 0.15968 0.15997 0.16006 0.16019 0.16101 Eigenvalues --- 0.16480 0.17093 0.18378 0.19418 0.21172 Eigenvalues --- 0.21947 0.22213 0.22646 0.22984 0.23812 Eigenvalues --- 0.23989 0.24322 0.24364 0.24782 0.24983 Eigenvalues --- 0.25375 0.25584 0.26049 0.27596 0.28883 Eigenvalues --- 0.29221 0.29926 0.31178 0.31833 0.32140 Eigenvalues --- 0.32592 0.33304 0.34337 0.34713 0.34864 Eigenvalues --- 0.35066 0.35121 0.35306 0.35357 0.35420 Eigenvalues --- 0.35446 0.35453 0.35568 0.35789 0.35971 Eigenvalues --- 0.36116 0.36231 0.38874 0.40240 0.42269 Eigenvalues --- 0.42534 0.43597 0.45440 0.45788 0.46366 Eigenvalues --- 0.46495 0.47811 0.48243 0.49137 0.49618 Eigenvalues --- 0.50517 0.51530 0.52091 0.52287 0.53752 Eigenvalues --- 0.55387 0.55813 0.56824 0.59244 0.60353 Eigenvalues --- 0.64301 0.66997 1.29557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.53829769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25467 0.74533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 0.00000 2.04955 R41 2.64577 0.00000 -0.00000 0.00000 -0.00000 2.64577 R42 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 -0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 0.00000 2.64564 D73 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12654 D76 3.00202 0.00000 0.00000 0.00000 0.00000 3.00203 D77 1.19189 -0.00000 0.00000 0.00000 0.00000 1.19189 D78 -1.96272 0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 -0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38673 -0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D84 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D85 -3.01774 -0.00000 -0.00000 -0.00000 -0.00000 -3.01774 D86 0.12475 -0.00000 -0.00000 0.00000 -0.00000 0.12475 D87 0.13196 -0.00000 -0.00000 0.00000 -0.00000 0.13195 D88 -3.00873 -0.00000 -0.00000 0.00000 -0.00000 -3.00874 D89 -3.13357 0.00000 -0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 -0.00000 0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.716047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612506 5.315357 7.281431 2 9 0 -1.115672 7.945782 3.831375 3 9 0 3.888851 9.618387 3.864482 4 8 0 3.105101 5.629126 4.901138 5 1 0 3.257151 5.388173 3.965632 6 7 0 5.277053 7.434526 0.956561 7 7 0 4.369507 6.034445 2.467808 8 7 0 4.958077 7.079232 3.088881 9 7 0 2.047212 7.544765 8.477738 10 7 0 -0.367756 9.397646 15.460556 11 6 0 4.583838 6.293998 1.190470 12 6 0 5.490523 7.902979 2.173891 13 6 0 4.934249 7.174474 4.540272 14 6 0 3.530665 6.931664 5.060430 15 6 0 2.415902 8.011403 4.920375 16 6 0 1.057801 7.521377 4.582108 17 6 0 0.114235 8.377768 4.147389 18 6 0 0.348398 9.808769 4.259103 19 6 0 1.637491 10.186832 4.203009 20 6 0 2.661770 9.350701 4.358440 21 6 0 3.062558 7.583973 6.292787 22 6 0 2.279407 6.924842 7.358518 23 6 0 0.980524 5.534059 8.859939 24 6 0 1.311186 6.769196 9.346580 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332422 6.522222 11.641480 27 6 0 -0.010172 7.052491 12.875002 28 6 0 0.268339 8.396471 13.151352 29 6 0 0.890092 9.200406 12.190021 30 6 0 1.227003 8.659681 10.958160 31 6 0 -0.084013 8.951162 14.430552 32 1 0 4.227292 5.638193 0.409536 33 1 0 6.007555 8.813875 2.438666 34 1 0 0.825970 6.470175 4.700510 35 1 0 -0.477047 10.446094 4.570781 36 1 0 3.689892 8.376075 6.689435 37 1 0 0.405211 4.750895 9.331429 38 1 0 0.122487 5.476878 11.442760 39 1 0 -0.487404 6.433539 13.626249 40 1 0 1.104033 10.240024 12.411351 41 1 0 1.708265 9.272549 10.205421 42 1 0 5.317383 8.152126 4.821918 43 1 0 5.576972 6.395825 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195607 0.000000 5 H 3.701985 5.067639 4.278315 0.977931 0.000000 6 N 7.610766 7.028006 3.892603 4.851446 4.161978 7 N 5.593667 5.966549 3.876386 2.772020 1.974456 8 N 5.646377 6.180018 2.862186 2.969949 2.553727 9 N 2.567173 5.635010 5.382719 4.192955 5.145284 10 N 9.353321 11.743302 12.354609 11.737283 12.702327 11 C 6.847362 6.495166 4.322604 4.049416 3.206577 12 C 6.915329 6.811086 2.892417 4.277677 3.810844 13 C 4.690869 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915574 16 C 3.529953 2.338313 3.595452 2.806035 3.125339 17 C 4.630918 1.341323 3.983327 4.131398 4.341501 18 C 5.560862 2.407732 3.567461 5.047874 5.299871 19 C 5.762689 3.569359 2.346561 4.838796 5.070185 20 C 5.092036 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000962 4.696145 2.898166 3.850846 23 C 1.714327 5.957927 7.077760 4.493882 5.399866 24 C 2.543478 6.139339 6.694448 4.927458 5.886307 25 C 3.989183 7.168913 7.759407 6.383227 7.345736 26 C 4.701613 8.069773 9.094840 7.342860 8.292090 27 C 6.077725 9.154632 10.147692 8.678329 9.634429 28 C 6.764320 9.432952 10.042268 9.152675 10.117328 29 C 6.301567 8.687010 8.858998 8.413568 9.368920 30 C 4.985122 7.535837 7.637068 7.028444 7.982463 31 C 8.197998 10.696619 11.307991 10.583766 11.548715 32 H 7.359638 6.751386 5.281395 4.629674 3.694523 33 H 7.416769 7.309828 2.677517 4.962926 4.650997 34 H 2.934859 2.588973 4.471177 2.437633 2.760692 35 H 6.167521 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607772 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261956 6.109948 38 H 4.422997 8.097019 9.421671 7.191105 8.108110 39 H 6.776183 9.930819 11.161852 9.469991 10.413549 40 H 7.129303 9.154596 9.010583 9.037033 9.975297 41 H 4.921205 7.096717 6.714317 6.584915 7.511484 42 H 5.274712 6.512139 2.259935 3.356485 3.552072 43 H 4.719452 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142445 0.000000 10 N 15.687051 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454708 4.896502 12.341246 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706754 3.268940 3.606731 10.989351 16 C 5.563651 4.201027 4.199687 4.019379 11.130733 17 C 6.142131 5.139989 5.125372 4.814792 11.369267 18 C 6.390262 5.798584 5.483514 5.080213 11.231850 19 C 5.600091 5.264708 4.682387 5.041994 11.461946 20 C 4.699384 4.181915 3.470501 4.539570 11.508137 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307994 7.766165 24 C 9.303933 7.563774 7.249464 1.377726 6.863549 25 C 10.631861 8.976232 8.576402 2.459623 5.388564 26 C 11.808860 10.034552 9.739296 3.741038 4.831527 27 C 13.044153 11.337005 10.975079 4.879661 3.508947 28 C 13.218377 11.684899 11.179538 5.072718 2.596034 29 C 12.188288 10.800512 10.192086 4.226242 3.509628 30 C 10.859829 9.426201 8.851230 2.840470 4.833159 31 C 14.580454 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179653 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895699 4.210876 4.476897 4.112618 11.214886 35 H 7.432482 6.882894 6.562953 5.482144 10.940676 36 H 6.022577 4.875165 4.031634 2.566613 9.718060 37 H 10.053613 8.029473 8.069643 3.351218 7.730198 38 H 11.847460 9.944738 9.784568 4.095373 5.635197 39 H 13.955354 12.176192 11.878817 5.845192 3.487826 40 H 12.509881 11.279373 10.571315 4.860794 3.489042 41 H 10.082459 8.799896 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126531 43 H 4.146898 2.792818 2.085987 5.114040 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124104 2.680859 1.558252 0.000000 16 C 5.044066 5.059066 3.892164 2.586814 1.482898 17 C 5.750027 5.746702 4.983454 3.820583 2.455484 18 C 6.301513 5.866992 5.296092 4.364250 2.818222 19 C 5.736768 4.917230 4.478466 3.862046 2.419303 20 C 4.803521 3.856164 3.151696 2.664490 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879821 2.616659 2.672786 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801033 8.378532 6.032531 4.829448 4.728082 25 C 10.201201 9.648700 7.309963 6.184378 5.971427 26 C 11.284956 10.869579 8.487014 7.328480 7.192482 27 C 12.578097 12.062120 9.691744 8.580190 8.371465 28 C 12.888236 12.166322 9.869888 8.845985 8.515238 29 C 11.961651 11.098205 8.886972 7.934159 7.522604 30 C 10.595874 9.793548 7.559021 6.563240 6.187777 31 C 14.288076 13.505550 11.231972 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068335 4.438786 34 H 5.145191 5.494979 4.171292 2.767290 2.225221 35 H 7.367425 6.915519 6.323492 5.352825 3.797247 36 H 5.947503 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328794 7.024323 5.724129 5.842190 38 H 11.210744 10.982428 8.583661 7.380124 7.363768 39 H 13.430769 13.001976 10.606521 9.474506 9.311878 40 H 12.393076 11.380188 9.274807 8.418422 7.924801 41 H 9.920182 8.982576 6.848562 5.939008 5.479320 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091380 4.136462 4.653194 4.583654 3.877043 23 C 4.717546 5.571828 6.311926 6.615656 6.136516 24 C 4.830131 5.572413 6.004031 6.184096 5.776658 25 C 6.089660 6.658296 6.901684 7.105777 6.845826 26 C 7.166534 7.723475 8.080912 8.394250 8.152841 27 C 8.374515 8.828537 9.053140 9.367089 9.216988 28 C 8.649912 9.005302 9.004060 9.227829 9.162662 29 C 7.792791 8.121738 7.972641 8.082327 8.030883 30 C 6.479073 6.906832 6.853445 6.937778 6.789135 31 C 10.016979 10.301045 10.216694 10.444764 10.447315 32 H 5.567981 6.196293 6.874495 6.464334 5.641580 33 H 5.546617 6.151515 6.027426 4.908704 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373181 3.697770 2.727722 37 H 5.536921 6.333494 7.163366 7.574208 7.140090 38 H 7.219649 7.850967 8.391737 8.768860 8.464163 39 H 9.239455 9.694885 9.991705 10.363390 10.213687 40 H 8.287956 8.528820 8.198544 8.225831 8.250261 41 H 5.925483 6.327821 6.123354 6.072057 5.924733 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305181 7.330626 9.053267 9.468558 10.898855 33 H 5.003990 6.455422 8.789822 8.599760 9.773835 34 H 2.962806 3.063366 4.266268 4.680899 6.028093 35 H 4.866811 5.269605 6.682026 6.286940 6.999409 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067700 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199571 7.344295 43 H 3.083856 4.111745 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241758 13.624804 12.751709 11.375613 33 H 11.052176 12.175082 12.160365 11.019381 9.770324 34 H 6.958690 8.237751 8.685523 7.971891 6.641757 35 H 8.126918 8.983017 8.853404 7.840512 6.847895 36 H 6.263556 7.328273 7.311896 6.226946 4.936423 37 H 2.911912 4.245797 5.282118 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603073 9.718241 9.743307 8.659604 7.392042 43 H 8.494870 9.710503 9.964017 9.061182 7.747555 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082513 5.538379 6.120269 0.000000 35 H 9.980199 7.909657 7.018555 4.186002 0.000000 36 H 8.631221 6.871821 4.861303 3.973704 5.112441 37 H 6.624397 9.746578 9.767510 4.957658 7.475121 38 H 4.586959 11.773168 11.262473 6.851238 8.501567 39 H 2.673584 14.054979 13.153422 9.021923 9.904656 40 H 2.673909 13.227818 11.204146 8.587558 8.001052 41 H 4.600792 10.747716 8.889137 6.239855 6.156457 42 H 11.051669 5.193964 2.567905 4.797551 6.237049 43 H 11.325499 4.806538 3.519906 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612551 2.250489 0.000000 39 H 8.327223 4.698247 2.460648 0.000000 40 H 6.549909 6.332835 4.958746 4.300927 0.000000 41 H 4.134328 4.786143 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830598 10.684818 8.928110 43 H 3.236238 6.968635 8.521821 10.577387 9.502998 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124350 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330238223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2485 2427. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000115 -0.000000955 2 9 -0.000000337 0.000001112 0.000000312 3 9 -0.000000497 0.000001391 0.000000851 4 8 -0.000000015 0.000000912 -0.000000916 5 1 -0.000000063 0.000001305 -0.000000996 6 7 -0.000000433 0.000002730 -0.000000232 7 7 -0.000000124 0.000001932 -0.000000819 8 7 -0.000000215 0.000001896 -0.000000403 9 7 0.000000177 -0.000000724 -0.000000043 10 7 0.000000561 -0.000003850 0.000000948 11 6 -0.000000230 0.000002537 -0.000000765 12 6 -0.000000469 0.000002261 -0.000000136 13 6 -0.000000171 0.000001187 -0.000000333 14 6 -0.000000154 0.000000921 -0.000000363 15 6 -0.000000245 0.000001068 0.000000069 16 6 0.000000001 0.000000937 0.000000141 17 6 -0.000000162 0.000000875 0.000000524 18 6 -0.000000387 0.000001088 0.000001030 19 6 -0.000000097 0.000001151 0.000001125 20 6 -0.000000209 0.000000953 0.000000711 21 6 -0.000000085 0.000000315 -0.000000025 22 6 0.000000106 -0.000000179 -0.000000369 23 6 0.000000215 -0.000000899 -0.000000803 24 6 0.000000194 -0.000001071 -0.000000169 25 6 0.000000267 -0.000001666 -0.000000029 26 6 0.000000467 -0.000002107 -0.000000399 27 6 0.000000472 -0.000002864 -0.000000099 28 6 0.000000424 -0.000002812 0.000000397 29 6 0.000000320 -0.000002233 0.000000632 30 6 0.000000149 -0.000001852 0.000000467 31 6 0.000000335 -0.000003210 0.000000977 32 1 -0.000000313 0.000002881 -0.000000970 33 1 -0.000000423 0.000002137 0.000000253 34 1 -0.000000104 0.000000924 -0.000000405 35 1 -0.000000391 0.000000896 0.000001411 36 1 -0.000000091 0.000000144 0.000000220 37 1 0.000000313 -0.000001150 -0.000001084 38 1 0.000000453 -0.000002054 -0.000000739 39 1 0.000000552 -0.000003035 -0.000000262 40 1 0.000000209 -0.000002386 0.000001231 41 1 0.000000098 -0.000001420 0.000000757 42 1 -0.000000186 0.000001050 0.000000006 43 1 -0.000000060 0.000001025 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 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 0.000000311 RMS 0.000000090 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 51 53 119 121 142 DE= -3.46D-11 DEPred=-3.72D-12 R= 9.30D+00 Trust test= 9.30D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00069 0.00212 0.00331 0.00606 0.00812 Eigenvalues --- 0.01160 0.01547 0.01611 0.01709 0.01787 Eigenvalues --- 0.01818 0.01922 0.01967 0.02018 0.02097 Eigenvalues --- 0.02110 0.02144 0.02155 0.02174 0.02189 Eigenvalues --- 0.02201 0.02207 0.02246 0.02269 0.02356 Eigenvalues --- 0.02492 0.02565 0.02575 0.02615 0.02976 Eigenvalues --- 0.03186 0.03528 0.04834 0.05326 0.05717 Eigenvalues --- 0.05905 0.06068 0.06790 0.07065 0.07481 Eigenvalues --- 0.07861 0.08118 0.09163 0.10665 0.12312 Eigenvalues --- 0.12936 0.14456 0.15466 0.15881 0.15924 Eigenvalues --- 0.15980 0.15996 0.16006 0.16030 0.16124 Eigenvalues --- 0.16470 0.17018 0.18382 0.19454 0.21173 Eigenvalues --- 0.21986 0.22244 0.22861 0.22982 0.23840 Eigenvalues --- 0.24002 0.24345 0.24429 0.24780 0.24990 Eigenvalues --- 0.25388 0.25712 0.26059 0.27696 0.28758 Eigenvalues --- 0.29787 0.30446 0.31276 0.32072 0.32534 Eigenvalues --- 0.33202 0.33398 0.34403 0.34676 0.34865 Eigenvalues --- 0.35108 0.35147 0.35313 0.35358 0.35419 Eigenvalues --- 0.35451 0.35537 0.35577 0.35798 0.35975 Eigenvalues --- 0.36128 0.36678 0.38840 0.40371 0.42401 Eigenvalues --- 0.42536 0.44093 0.45558 0.45873 0.46366 Eigenvalues --- 0.46749 0.47901 0.48294 0.49395 0.50300 Eigenvalues --- 0.50993 0.51194 0.52009 0.52250 0.53479 Eigenvalues --- 0.55181 0.55459 0.56858 0.59018 0.60501 Eigenvalues --- 0.64312 0.67341 1.29956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.80505974D-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: 0.48620 0.51380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 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0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000027 0.000004 NO Predicted change in Energy=-2.994624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612468 5.315377 7.281417 2 9 0 -1.115677 7.945774 3.831335 3 9 0 3.888840 9.618392 3.864471 4 8 0 3.105096 5.629134 4.901142 5 1 0 3.257163 5.388172 3.965641 6 7 0 5.277073 7.434510 0.956573 7 7 0 4.369546 6.034424 2.467827 8 7 0 4.958086 7.079232 3.088894 9 7 0 2.047198 7.544774 8.477736 10 7 0 -0.367701 9.397619 15.460588 11 6 0 4.583884 6.293968 1.190488 12 6 0 5.490520 7.902982 2.173900 13 6 0 4.934242 7.174487 4.540284 14 6 0 3.530654 6.931674 5.060430 15 6 0 2.415888 8.011410 4.920364 16 6 0 1.057792 7.521379 4.582087 17 6 0 0.114227 8.377765 4.147357 18 6 0 0.348384 9.808767 4.259069 19 6 0 1.637477 10.186832 4.202982 20 6 0 2.661757 9.350706 4.358424 21 6 0 3.062536 7.583987 6.292782 22 6 0 2.279383 6.924856 7.358511 23 6 0 0.980494 5.534075 8.859928 24 6 0 1.311169 6.769205 9.346576 25 6 0 0.950135 7.317850 10.667417 26 6 0 0.332414 6.522223 11.641480 27 6 0 -0.010165 7.052484 12.875008 28 6 0 0.268364 8.396458 13.151370 29 6 0 0.890121 9.200396 12.190041 30 6 0 1.227017 8.659677 10.958173 31 6 0 -0.083971 8.951142 14.430577 32 1 0 4.227361 5.638146 0.409558 33 1 0 6.007528 8.813893 2.438671 34 1 0 0.825963 6.470176 4.700489 35 1 0 -0.477065 10.446091 4.570740 36 1 0 3.689866 8.376091 6.689431 37 1 0 0.405176 4.750913 9.331416 38 1 0 0.122465 5.476883 11.442752 39 1 0 -0.487399 6.433531 13.626253 40 1 0 1.104076 10.240008 12.411380 41 1 0 1.708282 9.272547 10.205437 42 1 0 5.317368 8.152143 4.821925 43 1 0 5.576965 6.395845 4.960074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124923 0.000000 3 F 5.947548 5.276735 0.000000 4 O 2.827029 4.932162 4.195607 0.000000 5 H 3.701985 5.067652 4.278319 0.977931 0.000000 6 N 7.610763 7.028008 3.892609 4.851442 4.161973 7 N 5.593671 5.966580 3.876406 2.772024 1.974458 8 N 5.646378 6.180024 2.862192 2.969949 2.553724 9 N 2.567173 5.635035 5.382727 4.192953 5.145284 10 N 9.353320 11.743375 12.354627 11.737279 12.702327 11 C 6.847362 6.495192 4.322623 4.049416 3.206576 12 C 6.915325 6.811076 2.892411 4.277673 3.810838 13 C 4.690873 6.139952 2.742674 2.421593 2.516690 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672690 3.696247 2.422166 2.480043 2.915581 16 C 3.529942 2.338313 3.595451 2.806036 3.125350 17 C 4.630905 1.341323 3.983326 4.131399 4.341513 18 C 5.560850 2.407732 3.567461 5.047876 5.299883 19 C 5.762679 3.569358 2.346561 4.838796 5.070193 20 C 5.092031 4.064562 1.349584 3.786976 4.026222 21 C 2.868220 4.862825 3.273878 2.399984 3.205474 22 C 1.743887 5.000968 4.696148 2.898165 3.850847 23 C 1.714327 5.957934 7.077762 4.493880 5.399866 24 C 2.543478 6.139363 6.694455 4.927456 5.886307 25 C 3.989182 7.168953 7.759417 6.383224 7.345736 26 C 4.701612 8.069810 9.094849 7.342855 8.292088 27 C 6.077725 9.154679 10.147704 8.678325 9.634427 28 C 6.764319 9.433013 10.042283 9.152671 10.117327 29 C 6.301567 8.687075 8.859016 8.413565 9.368922 30 C 4.985123 7.535894 7.637083 7.028442 7.982465 31 C 8.197998 10.696687 11.308008 10.583762 11.548715 32 H 7.359639 6.751426 5.281418 4.629674 3.694522 33 H 7.416762 7.309801 2.677493 4.962919 4.650990 34 H 2.934850 2.588973 4.471175 2.437634 2.760701 35 H 6.167507 2.684423 4.499447 6.011997 6.316102 36 H 3.746198 5.607773 3.092458 3.329521 4.066193 37 H 2.445132 6.539956 8.106526 5.261955 6.109949 38 H 4.422996 8.097042 9.421678 7.191100 8.108106 39 H 6.776182 9.930863 11.161863 9.469986 10.413546 40 H 7.129304 9.154671 9.010603 9.037031 9.975300 41 H 4.921206 7.096777 6.714334 6.584914 7.511488 42 H 5.274716 6.512136 2.259933 3.356486 3.552070 43 H 4.719458 6.961881 3.799332 2.588717 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617663 6.142443 0.000000 10 N 15.687056 14.232513 13.667397 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816858 15.420330 12 C 1.321707 2.198747 1.341367 7.191880 14.597561 13 C 3.609450 2.431811 1.454707 4.896495 12.341230 14 C 4.488259 2.868866 2.438501 3.775515 11.377229 15 C 4.922482 3.706776 3.268945 3.606741 10.989371 16 C 5.563652 4.201053 4.199691 4.019397 11.130772 17 C 6.142135 5.140021 5.125378 4.814814 11.369325 18 C 6.390270 5.798617 5.483523 5.080235 11.231912 19 C 5.600099 5.264738 4.682394 5.042010 11.461993 20 C 4.699391 4.181941 3.470508 4.539582 11.508165 21 C 5.779415 4.328938 3.756698 2.409663 9.955123 22 C 7.087362 5.392629 5.042708 1.300335 8.874980 23 C 9.194306 7.252240 7.177296 2.307995 7.766165 24 C 9.303933 7.563780 7.249462 1.377726 6.863549 25 C 10.631862 8.976237 8.576399 2.459623 5.388564 26 C 11.808858 10.034554 9.739292 3.741038 4.831527 27 C 13.044153 11.337008 10.975074 4.879661 3.508948 28 C 13.218380 11.684904 11.179534 5.072718 2.596034 29 C 12.188294 10.800520 10.192083 4.226242 3.509628 30 C 10.859834 9.426209 8.851227 2.840471 4.833159 31 C 14.580458 13.093833 12.552297 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572271 16.179670 33 H 2.152411 3.226342 2.129124 7.332475 14.510500 34 H 5.895695 4.210895 4.476899 4.112636 11.214923 35 H 7.432491 6.882927 6.562962 5.482167 10.940751 36 H 6.022579 4.875173 4.031636 2.566609 9.718054 37 H 10.053610 8.029476 8.069643 3.351218 7.730198 38 H 11.847456 9.944738 9.784563 4.095374 5.635197 39 H 13.955353 12.176193 11.878811 5.845192 3.487826 40 H 12.509889 11.279383 10.571312 4.860795 3.489042 41 H 10.082466 8.799908 8.125087 2.466782 5.651722 42 H 3.931611 3.305281 2.069690 4.942455 12.126515 43 H 4.146899 2.792809 2.085987 5.114024 12.434247 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537701 0.000000 14 C 4.061085 3.621681 1.516433 0.000000 15 C 4.643466 4.124097 2.680859 1.558252 0.000000 16 C 5.044086 5.059058 3.892165 2.586815 1.482898 17 C 5.750054 5.746694 4.983455 3.820583 2.455484 18 C 6.301544 5.866985 5.296094 4.364251 2.818223 19 C 5.736795 4.917224 4.478466 3.862045 2.419302 20 C 4.803544 3.856157 3.151696 2.664490 1.473072 21 C 5.478325 4.791874 2.596579 1.470828 1.576190 22 C 6.614624 6.176433 3.879819 2.616658 2.672788 23 C 8.507771 8.405655 6.081316 4.784640 4.870083 24 C 8.801039 8.378527 6.032525 4.829447 4.728090 25 C 10.201208 9.648695 7.309954 6.184376 5.971439 26 C 11.284959 10.869573 8.487005 7.328478 7.192492 27 C 12.578101 12.062114 9.691732 8.580188 8.371478 28 C 12.888245 12.166317 9.869875 8.845983 8.515256 29 C 11.961663 11.098200 8.886957 7.934158 7.522624 30 C 10.595886 9.793544 7.559008 6.563239 6.187795 31 C 14.288086 13.505544 11.231957 10.244189 9.878084 32 H 1.080307 3.136551 4.463510 4.877420 5.409360 33 H 3.151943 1.080351 2.873390 4.068326 4.438767 34 H 5.145203 5.494968 4.171292 2.767289 2.225221 35 H 7.367457 6.915513 6.323493 5.352825 3.797247 36 H 5.947510 4.884282 2.758833 2.182964 2.210341 37 H 9.279942 9.328789 7.024322 5.724129 5.842190 38 H 11.210744 10.982421 8.583654 7.380121 7.363773 39 H 13.430772 13.001969 10.606509 9.474503 9.311889 40 H 12.393091 11.380184 9.274791 8.418421 7.924824 41 H 9.920197 8.982573 6.848550 5.939008 5.479341 42 H 4.144653 2.665352 1.087160 2.176873 2.906558 43 H 3.899534 3.168864 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753978 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331322 0.000000 21 C 2.636170 3.731683 4.056138 3.629443 2.650218 22 C 3.091384 4.136467 4.653197 4.583655 3.877045 23 C 4.717549 5.571832 6.311930 6.615657 6.136518 24 C 4.830147 5.572433 6.004051 6.184109 5.776668 25 C 6.089684 6.658329 6.901717 7.105802 6.845842 26 C 7.166554 7.723503 8.080941 8.394271 8.152855 27 C 8.374541 8.828574 9.053180 9.367118 9.217006 28 C 8.649946 9.005351 9.004112 9.227868 9.162686 29 C 7.792829 8.121792 7.972698 8.082370 8.030910 30 C 6.479107 6.906879 6.853495 6.937815 6.789159 31 C 10.017015 10.301099 10.216752 10.444808 10.447341 32 H 5.568010 6.196332 6.874538 6.464372 5.641609 33 H 5.546595 6.151490 6.027399 4.908677 3.894587 34 H 1.082954 2.109838 3.401342 3.836613 3.432870 35 H 3.303007 2.192453 1.088433 2.161886 3.331239 36 H 3.478396 4.387178 4.373182 3.697770 2.727723 37 H 5.536923 6.333496 7.163367 7.574207 7.140091 38 H 7.219662 7.850985 8.391755 8.768873 8.464172 39 H 9.239478 9.694919 9.991741 10.363416 10.213704 40 H 8.287998 8.528882 8.198611 8.225882 8.250293 41 H 5.925520 6.327873 6.123410 6.072099 5.924760 42 H 4.312699 5.251535 5.268018 4.250252 2.950195 43 H 4.672539 5.867710 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306110 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421976 30 C 5.127584 4.132148 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305191 7.330634 9.053272 9.468567 10.898866 33 H 5.003980 6.455413 8.789814 8.599750 9.773824 34 H 2.962807 3.063372 4.266275 4.680916 6.028118 35 H 4.866810 5.269608 6.682028 6.286961 6.999447 36 H 1.085497 2.131482 4.486514 3.911611 4.944732 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293337 4.840448 2.722216 2.734422 2.162253 39 H 8.228328 6.868848 5.067700 4.654370 3.406352 40 H 6.951781 6.156547 5.896939 4.634909 3.406481 41 H 4.471477 3.734005 4.039337 2.676203 2.146871 42 H 2.751452 4.143652 6.478289 6.199566 7.344286 43 H 3.083852 4.111740 6.089258 6.130075 7.404824 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920917 13.241768 13.624819 12.751728 11.375631 33 H 11.052165 12.175070 12.160352 11.019368 9.770312 34 H 6.958711 8.237777 8.685555 7.971927 6.641790 35 H 8.126952 8.983063 8.853466 7.840580 6.847953 36 H 6.263553 7.328269 7.311890 6.226939 4.936416 37 H 2.911911 4.245796 5.282117 5.310820 4.312795 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408342 2.155151 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147847 1.083438 42 H 8.603065 9.718230 9.743294 8.659589 7.392029 43 H 8.494850 9.710478 9.963986 9.061150 7.747528 31 32 33 34 35 31 C 0.000000 32 H 15.038367 0.000000 33 H 13.451060 4.167932 0.000000 34 H 10.082549 5.538399 6.120249 0.000000 35 H 9.980269 7.909702 7.018529 4.186002 0.000000 36 H 8.631215 6.871830 4.861295 3.973706 5.112441 37 H 6.624396 9.746580 9.767502 4.957663 7.475121 38 H 4.586959 11.773170 11.262463 6.851252 8.501588 39 H 2.673585 14.054985 13.153410 9.021947 9.904698 40 H 2.673909 13.227841 11.204133 8.587597 8.001132 41 H 4.600792 10.747738 8.889125 6.239890 6.156521 42 H 11.051654 5.193965 2.567905 4.797549 6.237046 43 H 11.325466 4.806530 3.519916 4.758669 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612550 2.250488 0.000000 39 H 8.327219 4.698246 2.460648 0.000000 40 H 6.549901 6.332836 4.958746 4.300928 0.000000 41 H 4.134320 4.786144 4.295675 4.958126 2.483391 42 H 2.487266 7.485553 8.830593 10.684809 8.928093 43 H 3.236232 6.968632 8.521806 10.577363 9.502963 41 42 43 41 H 0.000000 42 H 6.577462 0.000000 43 H 7.124322 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270193 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7317539297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000030 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2105 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3390 2610. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000084 -0.000000205 -0.000000931 2 9 -0.000000157 0.000001090 0.000000418 3 9 -0.000000018 0.000001446 0.000000612 4 8 -0.000000035 0.000001041 -0.000000770 5 1 -0.000000060 0.000001252 -0.000001270 6 7 -0.000000514 0.000002557 -0.000000311 7 7 -0.000000146 0.000002110 -0.000000746 8 7 -0.000000441 0.000001632 -0.000000317 9 7 0.000000033 -0.000000662 -0.000000008 10 7 0.000000490 -0.000003845 0.000000787 11 6 -0.000000420 0.000002717 -0.000000769 12 6 -0.000000121 0.000002145 0.000000046 13 6 -0.000000252 0.000001134 -0.000000426 14 6 0.000000143 0.000000965 -0.000000412 15 6 -0.000000303 0.000000459 0.000000106 16 6 -0.000000372 0.000000859 -0.000000050 17 6 -0.000000119 0.000001653 0.000000467 18 6 -0.000000206 0.000000528 0.000001176 19 6 -0.000001003 0.000001487 0.000001110 20 6 -0.000000177 0.000001181 0.000000835 21 6 -0.000000023 0.000000185 0.000000119 22 6 0.000000058 -0.000000247 -0.000000119 23 6 0.000000353 -0.000000931 -0.000000755 24 6 0.000000286 -0.000001058 -0.000000567 25 6 0.000000268 -0.000001651 0.000000057 26 6 0.000000378 -0.000002087 -0.000000250 27 6 0.000000514 -0.000002475 -0.000000125 28 6 0.000000373 -0.000002805 0.000000458 29 6 0.000000162 -0.000002478 0.000000956 30 6 0.000000237 -0.000001800 0.000000484 31 6 0.000000457 -0.000003313 0.000000856 32 1 -0.000000348 0.000002915 -0.000001030 33 1 -0.000000343 0.000002250 0.000000228 34 1 -0.000000092 0.000000788 -0.000000346 35 1 -0.000000172 0.000000815 0.000001338 36 1 -0.000000011 0.000000300 0.000000208 37 1 0.000000339 -0.000001142 -0.000001124 38 1 0.000000446 -0.000002095 -0.000000795 39 1 0.000000539 -0.000003022 -0.000000303 40 1 0.000000214 -0.000002411 0.000001196 41 1 0.000000147 -0.000001428 0.000000693 42 1 -0.000000155 0.000001143 0.000000028 43 1 -0.000000033 0.000001001 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000092 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 51 53 119 121 143 DE= 4.05D-11 DEPred=-2.99D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00068 0.00230 0.00370 0.00612 0.00828 Eigenvalues --- 0.01162 0.01549 0.01628 0.01707 0.01793 Eigenvalues --- 0.01823 0.01921 0.01973 0.02038 0.02096 Eigenvalues --- 0.02112 0.02144 0.02155 0.02187 0.02197 Eigenvalues --- 0.02206 0.02224 0.02246 0.02269 0.02356 Eigenvalues --- 0.02501 0.02572 0.02578 0.02623 0.02980 Eigenvalues --- 0.03260 0.03530 0.04871 0.05323 0.05713 Eigenvalues --- 0.05958 0.06079 0.06798 0.07102 0.07490 Eigenvalues --- 0.07862 0.08122 0.09165 0.10624 0.12273 Eigenvalues --- 0.12992 0.14448 0.15482 0.15873 0.15906 Eigenvalues --- 0.15978 0.15995 0.16006 0.16030 0.16115 Eigenvalues --- 0.16494 0.17032 0.18380 0.19442 0.21173 Eigenvalues --- 0.21985 0.22241 0.22873 0.23036 0.23851 Eigenvalues --- 0.24016 0.24348 0.24415 0.24780 0.24988 Eigenvalues --- 0.25386 0.25688 0.26041 0.27687 0.28832 Eigenvalues --- 0.29771 0.30510 0.31268 0.32097 0.32505 Eigenvalues --- 0.33314 0.33427 0.34397 0.34731 0.34902 Eigenvalues --- 0.35111 0.35138 0.35314 0.35358 0.35420 Eigenvalues --- 0.35451 0.35520 0.35577 0.35798 0.35976 Eigenvalues --- 0.36136 0.36622 0.38892 0.40343 0.42371 Eigenvalues --- 0.42530 0.44275 0.45586 0.45874 0.46367 Eigenvalues --- 0.46707 0.47897 0.48311 0.49374 0.50327 Eigenvalues --- 0.50691 0.51255 0.52019 0.52238 0.53538 Eigenvalues --- 0.55278 0.55502 0.56863 0.59237 0.60455 Eigenvalues --- 0.64318 0.67356 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.14478351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.79639366D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51583 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 -0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18266 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13117 A47 1.93626 0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99298 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 0.00000 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D23 2.29766 0.00000 0.00000 0.00003 0.00003 2.29769 D24 0.14552 0.00000 0.00000 0.00003 0.00003 0.14555 D25 -1.93169 0.00000 0.00000 0.00003 0.00003 -1.93166 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 -0.00000 0.00000 0.00001 0.00001 1.20272 D31 -1.30147 0.00000 0.00000 0.00001 0.00001 -1.30146 D32 -2.60510 0.00000 0.00000 0.00001 0.00001 -2.60509 D33 -2.97225 -0.00000 0.00000 0.00000 0.00000 -2.97224 D34 0.80676 0.00000 0.00000 0.00001 0.00001 0.80677 D35 -0.49687 -0.00000 0.00000 0.00001 0.00001 -0.49686 D36 -0.86950 0.00000 0.00000 0.00001 0.00001 -0.86949 D37 2.90951 0.00000 0.00000 0.00001 0.00001 2.90952 D38 1.60588 0.00000 0.00000 0.00001 0.00001 1.60589 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 -0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00001 -0.00001 -0.06661 D43 0.07398 0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00001 -0.00001 -2.39358 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27820 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 -0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 0.00000 0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 -0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12657 0.00000 0.00000 0.00002 0.00002 -0.12654 D76 3.00201 0.00000 0.00000 0.00002 0.00002 3.00203 D77 1.19187 0.00000 0.00000 0.00002 0.00002 1.19189 D78 -1.96274 0.00000 0.00000 0.00002 0.00002 -1.96272 D79 -2.74185 0.00000 0.00000 0.00001 0.00001 -2.74184 D80 0.38672 0.00000 0.00000 0.00002 0.00002 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00001 0.00001 -3.12682 D84 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01775 -0.00000 0.00000 0.00005 0.00005 -3.01770 D86 0.12474 0.00000 0.00000 0.00005 0.00005 0.12480 D87 0.13195 0.00000 0.00000 0.00005 0.00005 0.13200 D88 -3.00874 0.00000 0.00000 0.00005 0.00005 -3.00869 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00001 0.00001 0.01695 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 -0.00000 0.00000 0.00001 0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.432947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315357 7.281428 2 9 0 -1.115666 7.945806 3.831372 3 9 0 3.888866 9.618384 3.864493 4 8 0 3.105093 5.629122 4.901134 5 1 0 3.257137 5.388174 3.965626 6 7 0 5.277058 7.434523 0.956563 7 7 0 4.369492 6.034448 2.467803 8 7 0 4.958076 7.079225 3.088882 9 7 0 2.047211 7.544761 8.477738 10 7 0 -0.367759 9.397647 15.460554 11 6 0 4.583828 6.294004 1.190467 12 6 0 5.490533 7.902969 2.173895 13 6 0 4.934249 7.174461 4.540273 14 6 0 3.530664 6.931658 5.060430 15 6 0 2.415906 8.011403 4.920377 16 6 0 1.057804 7.521386 4.582107 17 6 0 0.114244 8.377784 4.147388 18 6 0 0.348414 9.808782 4.259108 19 6 0 1.637509 10.186840 4.203017 20 6 0 2.661783 9.350702 4.358447 21 6 0 3.062559 7.583966 6.292789 22 6 0 2.279403 6.924838 7.358518 23 6 0 0.980512 5.534061 8.859936 24 6 0 1.311181 6.769195 9.346579 25 6 0 0.950137 7.317846 10.667414 26 6 0 0.332468 6.522208 11.641499 27 6 0 -0.010127 7.052477 12.875020 28 6 0 0.268337 8.396471 13.151351 29 6 0 0.890043 9.200419 12.190001 30 6 0 1.226954 8.659693 10.958139 31 6 0 -0.084016 8.951162 14.430550 32 1 0 4.227274 5.638208 0.409529 33 1 0 6.007577 8.813857 2.438675 34 1 0 0.825966 6.470185 4.700505 35 1 0 -0.477029 10.446111 4.570786 36 1 0 3.689897 8.376064 6.689438 37 1 0 0.405190 4.750902 9.331424 38 1 0 0.122574 5.476852 11.442795 39 1 0 -0.487320 6.433514 13.626283 40 1 0 1.103947 10.240048 12.411316 41 1 0 1.708181 9.272572 10.205386 42 1 0 5.317389 8.152109 4.821922 43 1 0 5.576968 6.395807 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827031 4.932161 4.195609 0.000000 5 H 3.701986 5.067634 4.278316 0.977931 0.000000 6 N 7.610770 7.028005 3.892605 4.851448 4.161981 7 N 5.593668 5.966537 3.876382 2.772020 1.974456 8 N 5.646379 6.180015 2.862186 2.969950 2.553728 9 N 2.567174 5.635010 5.382716 4.192956 5.145284 10 N 9.353320 11.743299 12.354603 11.737284 12.702328 11 C 6.847364 6.495157 4.322602 4.049417 3.206579 12 C 6.915333 6.811089 2.892422 4.277679 3.810847 13 C 4.690871 6.139950 2.742674 2.421592 2.516694 14 C 3.350320 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480042 2.915571 16 C 3.529954 2.338312 3.595453 2.806035 3.125334 17 C 4.630919 1.341323 3.983327 4.131398 4.341496 18 C 5.560862 2.407731 3.567461 5.047874 5.299867 19 C 5.762689 3.569359 2.346562 4.838797 5.070182 20 C 5.092037 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862825 3.273875 2.399984 3.205472 22 C 1.743887 5.000962 4.696144 2.898167 3.850846 23 C 1.714327 5.957930 7.077759 4.493884 5.399868 24 C 2.543478 6.139340 6.694446 4.927460 5.886307 25 C 3.989182 7.168914 7.759403 6.383228 7.345736 26 C 4.701613 8.069808 9.094839 7.342858 8.292089 27 C 6.077725 9.154661 10.147691 8.678328 9.634429 28 C 6.764319 9.432951 10.042263 9.152676 10.117328 29 C 6.301565 8.686978 8.858991 8.413571 9.368921 30 C 4.985121 7.535802 7.637060 7.028448 7.982464 31 C 8.197998 10.696617 11.307986 10.583767 11.548715 32 H 7.359640 6.751372 5.281391 4.629675 3.694524 33 H 7.416774 7.309836 2.677528 4.962928 4.651000 34 H 2.934862 2.588973 4.471178 2.437633 2.760687 35 H 6.167520 2.684421 4.499447 6.011996 6.316086 36 H 3.746197 5.607771 3.092452 3.329522 4.066192 37 H 2.445132 6.539953 8.106523 5.261959 6.109951 38 H 4.422998 8.097081 9.421672 7.191100 8.108107 39 H 6.776184 9.930867 11.161852 9.469989 10.413548 40 H 7.129302 9.154543 9.010573 9.037037 9.975299 41 H 4.921203 7.096652 6.714306 6.584920 7.511486 42 H 5.274713 6.512138 2.259935 3.356485 3.552073 43 H 4.719454 6.961878 3.799332 2.588714 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186094 6.617654 6.142445 0.000000 10 N 15.687051 14.232506 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420318 12 C 1.321707 2.198746 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896503 12.341247 14 C 4.488261 2.868855 2.438500 3.775516 11.377231 15 C 4.922478 3.706746 3.268938 3.606731 10.989350 16 C 5.563651 4.201017 4.199684 4.019380 11.130732 17 C 6.142129 5.139978 5.125368 4.814792 11.369264 18 C 6.390261 5.798573 5.483511 5.080211 11.231845 19 C 5.600091 5.264700 4.682385 5.041991 11.461940 20 C 4.699385 4.181907 3.470500 4.539568 11.508132 21 C 5.779415 4.328925 3.756696 2.409662 9.955122 22 C 7.087364 5.392620 5.042709 1.300335 8.874979 23 C 9.194311 7.252236 7.177298 2.307995 7.766164 24 C 9.303935 7.563773 7.249464 1.377726 6.863549 25 C 10.631861 8.976230 8.576401 2.459622 5.388564 26 C 11.808858 10.034549 9.739290 3.741035 4.831527 27 C 13.044152 11.337001 10.975074 4.879659 3.508948 28 C 13.218377 11.684897 11.179538 5.072718 2.596034 29 C 12.188290 10.800512 10.192091 4.226244 3.509628 30 C 10.859830 9.426201 8.851235 2.840473 4.833159 31 C 14.580454 13.093826 12.552302 6.477350 1.157915 32 H 2.151288 2.100886 3.128822 8.572258 16.179650 33 H 2.152411 3.226342 2.129125 7.332488 14.510516 34 H 5.895699 4.210867 4.476895 4.112620 11.214886 35 H 7.432481 6.882883 6.562951 5.482143 10.940670 36 H 6.022576 4.875163 4.031634 2.566612 9.718060 37 H 10.053617 8.029475 8.069646 3.351218 7.730196 38 H 11.847457 9.944732 9.784556 4.095368 5.635198 39 H 13.955353 12.176188 11.878809 5.845189 3.487826 40 H 12.509883 11.279375 10.571324 4.860798 3.489041 41 H 10.082461 8.799899 8.125098 2.466787 5.651722 42 H 3.931609 3.305279 2.069690 4.942461 12.126532 43 H 4.146897 2.792822 2.085988 5.114042 12.434287 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643444 4.124106 2.680858 1.558252 0.000000 16 C 5.044059 5.059069 3.892163 2.586814 1.482898 17 C 5.750018 5.746705 4.983452 3.820583 2.455483 18 C 6.301504 5.866995 5.296092 4.364250 2.818222 19 C 5.736761 4.917235 4.478467 3.862046 2.419304 20 C 4.803515 3.856168 3.151696 2.664491 1.473072 21 C 5.478316 4.791879 2.596580 1.470828 1.576191 22 C 6.614618 6.176440 3.879822 2.616659 2.672787 23 C 8.507770 8.405662 6.081319 4.784642 4.870083 24 C 8.801033 8.378533 6.032532 4.829448 4.728082 25 C 10.201200 9.648701 7.309963 6.184378 5.971427 26 C 11.284955 10.869575 8.487004 7.328477 7.192489 27 C 12.578095 12.062117 9.691736 8.580187 8.371471 28 C 12.888234 12.166323 9.869889 8.845985 8.515238 29 C 11.961649 11.098210 8.886982 7.934163 7.522596 30 C 10.595873 9.793553 7.559032 6.563243 6.187768 31 C 14.288074 13.505551 11.231974 10.244191 9.878064 32 H 1.080307 3.136551 4.463511 4.877413 5.409330 33 H 3.151943 1.080352 2.873389 4.068338 4.438792 34 H 5.145186 5.494981 4.171291 2.767290 2.225221 35 H 7.367416 6.915523 6.323492 5.352824 3.797247 36 H 5.947501 4.884284 2.758835 2.182964 2.210341 37 H 9.279944 9.328797 7.024325 5.724130 5.842190 38 H 11.210743 10.982419 8.583642 7.380116 7.363780 39 H 13.430768 13.001970 10.606507 9.474501 9.311888 40 H 12.393074 11.380196 9.274824 8.418428 7.924788 41 H 9.920181 8.982586 6.848583 5.939015 5.479302 42 H 4.144651 2.665351 1.087161 2.176873 2.906560 43 H 3.899541 3.168856 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091380 4.136462 4.653192 4.583652 3.877042 23 C 4.717548 5.571830 6.311926 6.615655 6.136516 24 C 4.830133 5.572414 6.004030 6.184094 5.776657 25 C 6.089662 6.658297 6.901682 7.105774 6.845823 26 C 7.166553 7.723501 8.080936 8.394264 8.152848 27 C 8.374530 8.828559 9.053160 9.367100 9.216993 28 C 8.649912 9.005301 9.004056 9.227824 9.162658 29 C 7.792775 8.121712 7.972611 8.082304 8.030870 30 C 6.479055 6.906803 6.853412 6.937752 6.789121 31 C 10.016978 10.301043 10.216690 10.444758 10.447311 32 H 5.567971 6.196280 6.874482 6.464324 5.641572 33 H 5.546624 6.151524 6.027436 4.908715 3.894620 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727720 37 H 5.536922 6.333494 7.163363 7.574205 7.140089 38 H 7.219683 7.851015 8.391781 8.768888 8.464176 39 H 9.239480 9.694921 9.991739 10.363411 10.213697 40 H 8.287929 8.528777 8.198495 8.225794 8.250242 41 H 5.925446 6.327766 6.123292 6.072010 5.924707 42 H 4.312701 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450350 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305178 7.330624 9.053269 9.468557 10.898853 33 H 5.003994 6.455426 8.789826 8.599762 9.773837 34 H 2.962807 3.063367 4.266272 4.680902 6.028096 35 H 4.866811 5.269604 6.682026 6.286939 6.999408 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840444 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067703 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039332 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344294 43 H 3.083857 4.111747 6.089265 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241759 13.624802 12.751704 11.375609 33 H 11.052171 12.175078 12.160367 11.019389 9.770333 34 H 6.958710 8.237767 8.685524 7.971877 6.641741 35 H 8.126948 8.983042 8.853400 7.840476 6.847856 36 H 6.263547 7.328267 7.311896 6.226953 4.936431 37 H 2.911917 4.245799 5.282116 5.310815 4.312789 38 H 1.084578 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718231 9.743307 8.659615 7.392054 43 H 8.494855 9.710491 9.964020 9.061200 7.747575 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082514 5.538371 6.120275 0.000000 35 H 9.980194 7.909643 7.018566 4.186001 0.000000 36 H 8.631221 6.871818 4.861305 3.973705 5.112441 37 H 6.624394 9.746581 9.767514 4.957660 7.475118 38 H 4.586959 11.773170 11.262462 6.851273 8.501621 39 H 2.673584 14.054981 13.153414 9.021949 9.904699 40 H 2.673909 13.227811 11.204159 8.587534 8.000991 41 H 4.600792 10.747709 8.889153 6.239823 6.156383 42 H 11.051669 5.193964 2.567905 4.797551 6.237049 43 H 11.325503 4.806541 3.519902 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612536 2.250503 0.000000 39 H 8.327212 4.698252 2.460649 0.000000 40 H 6.549921 6.332829 4.958746 4.300927 0.000000 41 H 4.134346 4.786136 4.295675 4.958126 2.483392 42 H 2.487268 7.485554 8.830576 10.684802 8.928129 43 H 3.236240 6.968639 8.521790 10.577365 9.503027 41 42 43 41 H 0.000000 42 H 6.577500 0.000000 43 H 7.124386 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331313311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000002 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2463 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000174 -0.000000215 -0.000000944 2 9 -0.000000227 0.000001150 0.000000349 3 9 -0.000000372 0.000001378 0.000000759 4 8 -0.000000076 0.000000873 -0.000001078 5 1 -0.000000087 0.000001325 -0.000000844 6 7 -0.000000375 0.000002780 -0.000000218 7 7 -0.000000265 0.000001964 -0.000000923 8 7 -0.000000116 0.000001918 -0.000000378 9 7 0.000000128 -0.000000652 0.000000000 10 7 0.000000488 -0.000003788 0.000001042 11 6 -0.000000424 0.000002376 -0.000000724 12 6 -0.000000355 0.000002411 -0.000000076 13 6 -0.000000057 0.000001229 -0.000000366 14 6 -0.000000105 0.000000854 -0.000000352 15 6 -0.000000123 0.000000928 0.000000301 16 6 -0.000000059 0.000000949 0.000000070 17 6 -0.000000413 0.000000882 0.000000494 18 6 -0.000000273 0.000001266 0.000001062 19 6 -0.000000110 0.000000918 0.000001117 20 6 -0.000000420 0.000001188 0.000000678 21 6 -0.000000046 0.000000385 -0.000000246 22 6 0.000000124 -0.000000132 -0.000000343 23 6 0.000000218 -0.000000913 -0.000000818 24 6 0.000000182 -0.000001126 -0.000000213 25 6 0.000000267 -0.000001722 -0.000000042 26 6 0.000000376 -0.000002173 -0.000000359 27 6 0.000000412 -0.000002783 -0.000000071 28 6 0.000000392 -0.000002738 0.000000504 29 6 0.000000331 -0.000002258 0.000000703 30 6 0.000000239 -0.000001726 0.000000567 31 6 0.000000453 -0.000003372 0.000000626 32 1 -0.000000334 0.000002880 -0.000000962 33 1 -0.000000395 0.000002092 0.000000283 34 1 -0.000000083 0.000000886 -0.000000396 35 1 -0.000000389 0.000000839 0.000001442 36 1 -0.000000078 0.000000135 0.000000246 37 1 0.000000341 -0.000001122 -0.000001076 38 1 0.000000421 -0.000002023 -0.000000746 39 1 0.000000515 -0.000003034 -0.000000321 40 1 0.000000256 -0.000002426 0.000001210 41 1 0.000000138 -0.000001449 0.000000789 42 1 -0.000000181 0.000001010 0.000000019 43 1 -0.000000091 0.000001032 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003788 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 0.000000194 RMS 0.000000046 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 51 53 119 121 144 DE= -2.36D-11 DEPred=-2.43D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00067 0.00228 0.00368 0.00602 0.00823 Eigenvalues --- 0.01146 0.01548 0.01635 0.01708 0.01796 Eigenvalues --- 0.01821 0.01918 0.01973 0.02029 0.02095 Eigenvalues --- 0.02112 0.02144 0.02154 0.02187 0.02196 Eigenvalues --- 0.02206 0.02218 0.02246 0.02268 0.02355 Eigenvalues --- 0.02501 0.02570 0.02580 0.02624 0.02991 Eigenvalues --- 0.03243 0.03521 0.04838 0.05316 0.05717 Eigenvalues --- 0.05998 0.06103 0.06798 0.07044 0.07495 Eigenvalues --- 0.07867 0.08113 0.09161 0.10701 0.12360 Eigenvalues --- 0.13002 0.14406 0.15454 0.15855 0.15893 Eigenvalues --- 0.15974 0.15994 0.16006 0.16027 0.16110 Eigenvalues --- 0.16489 0.17073 0.18379 0.19430 0.21179 Eigenvalues --- 0.21976 0.22237 0.22811 0.23007 0.23863 Eigenvalues --- 0.24005 0.24355 0.24388 0.24782 0.24988 Eigenvalues --- 0.25385 0.25663 0.26049 0.27682 0.28908 Eigenvalues --- 0.29722 0.30220 0.31185 0.32103 0.32376 Eigenvalues --- 0.32831 0.33316 0.34376 0.34723 0.34876 Eigenvalues --- 0.35091 0.35124 0.35312 0.35358 0.35419 Eigenvalues --- 0.35451 0.35495 0.35572 0.35794 0.35972 Eigenvalues --- 0.36132 0.36391 0.39045 0.40312 0.42360 Eigenvalues --- 0.42533 0.43974 0.45545 0.45831 0.46367 Eigenvalues --- 0.46612 0.47884 0.48262 0.49327 0.50166 Eigenvalues --- 0.50520 0.51425 0.52077 0.52275 0.53722 Eigenvalues --- 0.55453 0.55668 0.56835 0.59241 0.60381 Eigenvalues --- 0.64310 0.67132 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.71499741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33788 0.66212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56060 0.00000 0.00000 -0.00000 0.00000 2.56060 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 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3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 -0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 -0.00000 -0.00001 0.00001 -0.00000 -0.12654 D76 3.00203 -0.00000 -0.00001 0.00002 0.00000 3.00203 D77 1.19189 -0.00000 -0.00001 0.00001 -0.00000 1.19189 D78 -1.96272 -0.00000 -0.00001 0.00001 0.00000 -1.96272 D79 -2.74184 -0.00000 -0.00001 0.00001 0.00000 -2.74184 D80 0.38673 -0.00000 -0.00001 0.00001 0.00000 0.38674 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 -0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 -0.00000 -0.00000 -0.00001 -3.12683 D84 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D85 -3.01770 -0.00000 -0.00003 -0.00001 -0.00004 -3.01774 D86 0.12480 -0.00000 -0.00003 -0.00001 -0.00004 0.12475 D87 0.13200 -0.00000 -0.00004 -0.00001 -0.00004 0.13196 D88 -3.00869 -0.00000 -0.00004 -0.00001 -0.00004 -3.00873 D89 -3.13357 -0.00000 -0.00000 0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00001 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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=-1.564353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612504 5.315356 7.281431 2 9 0 -1.115669 7.945785 3.831373 3 9 0 3.888855 9.618388 3.864488 4 8 0 3.105101 5.629125 4.901137 5 1 0 3.257150 5.388173 3.965630 6 7 0 5.277050 7.434527 0.956561 7 7 0 4.369505 6.034445 2.467807 8 7 0 4.958076 7.079231 3.088881 9 7 0 2.047212 7.544764 8.477738 10 7 0 -0.367756 9.397648 15.460555 11 6 0 4.583835 6.294000 1.190469 12 6 0 5.490522 7.902979 2.173891 13 6 0 4.934250 7.174472 4.540272 14 6 0 3.530666 6.931663 5.060430 15 6 0 2.415903 8.011402 4.920376 16 6 0 1.057803 7.521378 4.582108 17 6 0 0.114238 8.377770 4.147388 18 6 0 0.348401 9.808770 4.259104 19 6 0 1.637495 10.186834 4.203012 20 6 0 2.661773 9.350701 4.358443 21 6 0 3.062559 7.583971 6.292788 22 6 0 2.279407 6.924840 7.358519 23 6 0 0.980522 5.534059 8.859939 24 6 0 1.311185 6.769195 9.346580 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332428 6.522221 11.641483 27 6 0 -0.010166 7.052490 12.875004 28 6 0 0.268339 8.396471 13.151352 29 6 0 0.890085 9.200408 12.190017 30 6 0 1.226996 8.659682 10.958156 31 6 0 -0.084013 8.951163 14.430551 32 1 0 4.227287 5.638197 0.409535 33 1 0 6.007555 8.813874 2.438667 34 1 0 0.825970 6.470176 4.700509 35 1 0 -0.477044 10.446095 4.570781 36 1 0 3.689893 8.376073 6.689435 37 1 0 0.405208 4.750896 9.331429 38 1 0 0.122498 5.476874 11.442765 39 1 0 -0.487392 6.433536 13.626254 40 1 0 1.104021 10.240027 12.411345 41 1 0 1.708253 9.272552 10.205415 42 1 0 5.317385 8.152123 4.821918 43 1 0 5.576972 6.395821 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067638 4.278317 0.977931 0.000000 6 N 7.610766 7.028000 3.892605 4.851445 4.161978 7 N 5.593668 5.966545 3.876388 2.772020 1.974455 8 N 5.646378 6.180016 2.862187 2.969949 2.553726 9 N 2.567173 5.635011 5.382717 4.192955 5.145284 10 N 9.353321 11.743303 12.354604 11.737283 12.702328 11 C 6.847362 6.495160 4.322606 4.049416 3.206577 12 C 6.915330 6.811083 2.892418 4.277677 3.810844 13 C 4.690870 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915573 16 C 3.529954 2.338312 3.595453 2.806034 3.125337 17 C 4.630919 1.341323 3.983327 4.131398 4.341500 18 C 5.560862 2.407731 3.567461 5.047874 5.299870 19 C 5.762689 3.569359 2.346562 4.838797 5.070185 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000963 4.696144 2.898167 3.850846 23 C 1.714327 5.957929 7.077758 4.493883 5.399868 24 C 2.543478 6.139340 6.694446 4.927459 5.886308 25 C 3.989183 7.168914 7.759403 6.383228 7.345737 26 C 4.701613 8.069779 9.094837 7.342860 8.292091 27 C 6.077725 9.154637 10.147689 8.678330 9.634430 28 C 6.764320 9.432953 10.042263 9.152676 10.117328 29 C 6.301566 8.687006 8.858993 8.413569 9.368921 30 C 4.985122 7.535832 7.637063 7.028445 7.982463 31 C 8.197998 10.696620 11.307986 10.583767 11.548716 32 H 7.359639 6.751379 5.281397 4.629673 3.694522 33 H 7.416770 7.309825 2.677518 4.962925 4.650997 34 H 2.934861 2.588973 4.471178 2.437633 2.760690 35 H 6.167521 2.684421 4.499447 6.011996 6.316089 36 H 3.746197 5.607772 3.092452 3.329522 4.066193 37 H 2.445132 6.539954 8.106523 5.261957 6.109950 38 H 4.422997 8.097029 9.421670 7.191106 8.108111 39 H 6.776184 9.930827 11.161850 9.469992 10.413550 40 H 7.129303 9.154589 9.010577 9.037033 9.975297 41 H 4.921204 7.096708 6.714312 6.584915 7.511484 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719453 6.961878 3.799332 2.588714 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617656 6.142445 0.000000 10 N 15.687050 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454708 4.896503 12.341247 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922476 3.706752 3.268939 3.606731 10.989350 16 C 5.563648 4.201024 4.199685 4.019380 11.130734 17 C 6.142126 5.139986 5.125369 4.814792 11.369267 18 C 6.390258 5.798581 5.483512 5.080212 11.231848 19 C 5.600089 5.264707 4.682386 5.041992 11.461943 20 C 4.699383 4.181915 3.470501 4.539569 11.508134 21 C 5.779414 4.328928 3.756696 2.409662 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766165 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576401 2.459622 5.388564 26 C 11.808859 10.034552 9.739296 3.741037 4.831527 27 C 13.044151 11.337005 10.975078 4.879661 3.508948 28 C 13.218375 11.684899 11.179538 5.072717 2.596034 29 C 12.188287 10.800512 10.192086 4.226242 3.509628 30 C 10.859827 9.426201 8.851230 2.840471 4.833159 31 C 14.580452 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129125 7.332485 14.510512 34 H 5.895696 4.210873 4.476895 4.112619 11.214887 35 H 7.432478 6.882891 6.562952 5.482144 10.940675 36 H 6.022576 4.875165 4.031634 2.566613 9.718059 37 H 10.053613 8.029474 8.069644 3.351218 7.730199 38 H 11.847459 9.944738 9.784566 4.095373 5.635198 39 H 13.955353 12.176192 11.878816 5.845191 3.487826 40 H 12.509880 11.279373 10.571316 4.860795 3.489042 41 H 10.082457 8.799896 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126531 43 H 4.146898 2.792818 2.085987 5.114042 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643447 4.124102 2.680859 1.558252 0.000000 16 C 5.044062 5.059064 3.892164 2.586814 1.482898 17 C 5.750022 5.746699 4.983453 3.820583 2.455483 18 C 6.301509 5.866989 5.296092 4.364250 2.818222 19 C 5.736766 4.917229 4.478467 3.862046 2.419304 20 C 4.803520 3.856163 3.151696 2.664491 1.473072 21 C 5.478317 4.791877 2.596580 1.470828 1.576191 22 C 6.614618 6.176437 3.879822 2.616659 2.672787 23 C 8.507769 8.405660 6.081319 4.784641 4.870082 24 C 8.801033 8.378531 6.032532 4.829448 4.728082 25 C 10.201200 9.648699 7.309964 6.184378 5.971426 26 C 11.284956 10.869578 8.487013 7.328480 7.192483 27 C 12.578096 12.062119 9.691743 8.580190 8.371465 28 C 12.888235 12.166321 9.869889 8.845985 8.515238 29 C 11.961649 11.098204 8.886973 7.934159 7.522602 30 C 10.595873 9.793547 7.559022 6.563240 6.187775 31 C 14.288075 13.505549 11.231973 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877414 5.409335 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145188 5.494977 4.171292 2.767290 2.225221 35 H 7.367421 6.915517 6.323492 5.352825 3.797247 36 H 5.947502 4.884283 2.758835 2.182964 2.210341 37 H 9.279941 9.328794 7.024324 5.724130 5.842190 38 H 11.210744 10.982427 8.583659 7.380123 7.363770 39 H 13.430769 13.001974 10.606519 9.474505 9.311879 40 H 12.393074 11.380187 9.274809 8.418422 7.924798 41 H 9.920181 8.982576 6.848565 5.939008 5.479316 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899540 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091380 4.136463 4.653193 4.583653 3.877042 23 C 4.717547 5.571829 6.311926 6.615655 6.136516 24 C 4.830132 5.572413 6.004030 6.184094 5.776657 25 C 6.089661 6.658296 6.901683 7.105775 6.845824 26 C 7.166538 7.723479 8.080915 8.394250 8.152841 27 C 8.374518 8.828541 9.053142 9.367089 9.216987 28 C 8.649913 9.005302 9.004059 9.227826 9.162659 29 C 7.792789 8.121734 7.972635 8.082321 8.030879 30 C 6.479071 6.906828 6.853439 6.937772 6.789131 31 C 10.016979 10.301045 10.216693 10.444761 10.447312 32 H 5.567977 6.196288 6.874491 6.464332 5.641578 33 H 5.546615 6.151512 6.027423 4.908702 3.894610 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727720 37 H 5.536922 6.333495 7.163365 7.574207 7.140090 38 H 7.219655 7.850974 8.391743 8.768863 8.464164 39 H 9.239459 9.694891 9.991709 10.363391 10.213687 40 H 8.287953 8.528814 8.198536 8.225823 8.250256 41 H 5.925478 6.327813 6.123344 6.072048 5.924727 42 H 4.312701 5.251538 5.268021 4.250257 2.950200 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450350 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305180 7.330625 9.053268 9.468558 10.898854 33 H 5.003990 6.455422 8.789823 8.599760 9.773835 34 H 2.962807 3.063367 4.266270 4.680900 6.028095 35 H 4.866812 5.269605 6.682026 6.286940 6.999409 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199572 7.344296 43 H 3.083856 4.111747 6.089264 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920910 13.241758 13.624803 12.751707 11.375612 33 H 11.052175 12.175080 12.160364 11.019380 9.770323 34 H 6.958694 8.237754 8.685524 7.971890 6.641755 35 H 8.126922 8.983020 8.853403 7.840507 6.847889 36 H 6.263554 7.328272 7.311895 6.226946 4.936423 37 H 2.911914 4.245798 5.282118 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718240 9.743307 8.659606 7.392044 43 H 8.494869 9.710503 9.964018 9.061186 7.747559 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082514 5.538376 6.120268 0.000000 35 H 9.980199 7.909652 7.018553 4.186002 0.000000 36 H 8.631221 6.871820 4.861302 3.973705 5.112442 37 H 6.624397 9.746578 9.767510 4.957659 7.475121 38 H 4.586959 11.773168 11.262471 6.851244 8.501575 39 H 2.673585 14.054979 13.153420 9.021928 9.904662 40 H 2.673909 13.227815 11.204146 8.587555 8.001043 41 H 4.600792 10.747713 8.889137 6.239851 6.156446 42 H 11.051669 5.193964 2.567905 4.797551 6.237050 43 H 11.325501 4.806538 3.519906 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612549 2.250492 0.000000 39 H 8.327221 4.698248 2.460648 0.000000 40 H 6.549910 6.332835 4.958746 4.300927 0.000000 41 H 4.134330 4.786142 4.295675 4.958126 2.483392 42 H 2.487268 7.485554 8.830596 10.684817 8.928112 43 H 3.236239 6.968637 8.521818 10.577385 9.503003 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124356 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330846897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2971 863. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000183 -0.000000134 -0.000000922 2 9 -0.000000201 0.000001149 0.000000374 3 9 -0.000000296 0.000001413 0.000000740 4 8 -0.000000013 0.000000894 -0.000001011 5 1 -0.000000100 0.000001351 -0.000000877 6 7 -0.000000307 0.000002825 -0.000000252 7 7 -0.000000305 0.000002032 -0.000000820 8 7 -0.000000158 0.000001854 -0.000000500 9 7 0.000000202 -0.000000633 -0.000000107 10 7 0.000000455 -0.000003751 0.000001067 11 6 -0.000000351 0.000002510 -0.000000656 12 6 -0.000000385 0.000002233 -0.000000148 13 6 -0.000000094 0.000001169 -0.000000380 14 6 -0.000000148 0.000000794 -0.000000332 15 6 -0.000000087 0.000000907 0.000000230 16 6 -0.000000182 0.000001007 0.000000018 17 6 -0.000000275 0.000000945 0.000000497 18 6 -0.000000372 0.000001126 0.000001086 19 6 -0.000000214 0.000001083 0.000001125 20 6 -0.000000428 0.000001063 0.000000753 21 6 -0.000000075 0.000000332 -0.000000156 22 6 0.000000089 -0.000000187 -0.000000325 23 6 0.000000222 -0.000000956 -0.000000875 24 6 0.000000187 -0.000001166 -0.000000226 25 6 0.000000296 -0.000001680 -0.000000077 26 6 0.000000342 -0.000002221 -0.000000190 27 6 0.000000510 -0.000002404 0.000000086 28 6 0.000000331 -0.000002748 0.000000636 29 6 0.000000121 -0.000002419 0.000000949 30 6 0.000000206 -0.000001614 0.000000595 31 6 0.000000599 -0.000003593 0.000000189 32 1 -0.000000356 0.000002887 -0.000000969 33 1 -0.000000378 0.000002077 0.000000277 34 1 -0.000000074 0.000000902 -0.000000393 35 1 -0.000000327 0.000000818 0.000001413 36 1 -0.000000072 0.000000152 0.000000240 37 1 0.000000321 -0.000001128 -0.000001065 38 1 0.000000490 -0.000002086 -0.000000761 39 1 0.000000613 -0.000003037 -0.000000374 40 1 0.000000198 -0.000002445 0.000001139 41 1 0.000000097 -0.000001429 0.000000718 42 1 -0.000000183 0.000001058 0.000000030 43 1 -0.000000079 0.000001046 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003751 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000074 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 51 53 119 121 145 DE= -2.05D-11 DEPred=-1.56D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00097 0.00212 0.00350 0.00622 0.00843 Eigenvalues --- 0.01193 0.01548 0.01628 0.01702 0.01820 Eigenvalues --- 0.01830 0.01928 0.01970 0.02030 0.02097 Eigenvalues --- 0.02112 0.02144 0.02155 0.02186 0.02197 Eigenvalues --- 0.02206 0.02217 0.02263 0.02271 0.02355 Eigenvalues --- 0.02490 0.02565 0.02595 0.02613 0.03028 Eigenvalues --- 0.03295 0.03631 0.04815 0.05348 0.05721 Eigenvalues --- 0.05932 0.06106 0.06796 0.07134 0.07486 Eigenvalues --- 0.07868 0.08208 0.09173 0.10364 0.12223 Eigenvalues --- 0.12954 0.14524 0.15501 0.15879 0.15948 Eigenvalues --- 0.15991 0.16006 0.16013 0.16069 0.16145 Eigenvalues --- 0.16456 0.17238 0.18386 0.19518 0.21172 Eigenvalues --- 0.22007 0.22240 0.22973 0.23117 0.23904 Eigenvalues --- 0.24013 0.24351 0.24510 0.24787 0.24990 Eigenvalues --- 0.25390 0.25730 0.26041 0.27801 0.28925 Eigenvalues --- 0.30035 0.30693 0.31445 0.32306 0.32570 Eigenvalues --- 0.33356 0.33809 0.34436 0.34712 0.34913 Eigenvalues --- 0.35123 0.35236 0.35321 0.35361 0.35423 Eigenvalues --- 0.35454 0.35598 0.35624 0.35819 0.35989 Eigenvalues --- 0.36135 0.37537 0.39980 0.40376 0.42269 Eigenvalues --- 0.42531 0.44010 0.45529 0.45887 0.46376 Eigenvalues --- 0.46861 0.48076 0.48330 0.49425 0.49909 Eigenvalues --- 0.50850 0.51739 0.52117 0.52572 0.54640 Eigenvalues --- 0.55570 0.56930 0.58088 0.60460 0.62641 Eigenvalues --- 0.64336 0.70209 1.30315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.15671505D-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: 0.24351 0.75649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56060 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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1.87039 A3 1.79462 -0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 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0.00000 0.00000 -0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52756 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 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0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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 0.000019 0.000004 NO Predicted change in Energy=-3.275394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612486 5.315363 7.281425 2 9 0 -1.115669 7.945801 3.831364 3 9 0 3.888861 9.618385 3.864486 4 8 0 3.105092 5.629126 4.901135 5 1 0 3.257142 5.388173 3.965629 6 7 0 5.277061 7.434519 0.956566 7 7 0 4.369505 6.034441 2.467809 8 7 0 4.958078 7.079225 3.088885 9 7 0 2.047209 7.544764 8.477738 10 7 0 -0.367747 9.397640 15.460562 11 6 0 4.583841 6.293995 1.190472 12 6 0 5.490530 7.902971 2.173896 13 6 0 4.934247 7.174466 4.540276 14 6 0 3.530661 6.931662 5.060430 15 6 0 2.415902 8.011405 4.920374 16 6 0 1.057801 7.521386 4.582102 17 6 0 0.114240 8.377781 4.147381 18 6 0 0.348408 9.808781 4.259098 19 6 0 1.637503 10.186839 4.203008 20 6 0 2.661778 9.350704 4.358441 21 6 0 3.062554 7.583971 6.292787 22 6 0 2.279399 6.924843 7.358516 23 6 0 0.980507 5.534065 8.859934 24 6 0 1.311179 6.769197 9.346578 25 6 0 0.950137 7.317847 10.667415 26 6 0 0.332458 6.522210 11.641495 27 6 0 -0.010133 7.052477 12.875018 28 6 0 0.268343 8.396467 13.151355 29 6 0 0.890058 9.200414 12.190009 30 6 0 1.226966 8.659690 10.958147 31 6 0 -0.084006 8.951157 14.430556 32 1 0 4.227295 5.638192 0.409536 33 1 0 6.007566 8.813864 2.438674 34 1 0 0.825965 6.470184 4.700502 35 1 0 -0.477036 10.446108 4.570776 36 1 0 3.689890 8.376071 6.689436 37 1 0 0.405187 4.750905 9.331422 38 1 0 0.122555 5.476857 11.442787 39 1 0 -0.487334 6.433516 13.626277 40 1 0 1.103971 10.240040 12.411329 41 1 0 1.708200 9.272568 10.205396 42 1 0 5.317384 8.152116 4.821923 43 1 0 5.576966 6.395814 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067639 4.278316 0.977931 0.000000 6 N 7.610768 7.028006 3.892605 4.851446 4.161979 7 N 5.593669 5.966549 3.876387 2.772021 1.974457 8 N 5.646379 6.180018 2.862187 2.969950 2.553727 9 N 2.567174 5.635017 5.382720 4.192955 5.145284 10 N 9.353320 11.743316 12.354611 11.737282 12.702327 11 C 6.847363 6.495166 4.322606 4.049417 3.206578 12 C 6.915330 6.811086 2.892418 4.277677 3.810845 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915573 16 C 3.529952 2.338313 3.595453 2.806034 3.125338 17 C 4.630916 1.341323 3.983327 4.131398 4.341501 18 C 5.560860 2.407732 3.567461 5.047874 5.299871 19 C 5.762687 3.569359 2.346561 4.838796 5.070185 20 C 5.092036 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000964 4.696146 2.898167 3.850846 23 C 1.714327 5.957931 7.077760 4.493882 5.399867 24 C 2.543478 6.139346 6.694449 4.927458 5.886307 25 C 3.989182 7.168924 7.759408 6.383227 7.345736 26 C 4.701613 8.069810 9.094843 7.342857 8.292089 27 C 6.077725 9.154666 10.147695 8.678327 9.634428 28 C 6.764319 9.432965 10.042269 9.152675 10.117328 29 C 6.301566 8.686999 8.858998 8.413570 9.368922 30 C 4.985121 7.535822 7.637067 7.028447 7.982464 31 C 8.197997 10.696632 11.307993 10.583766 11.548715 32 H 7.359640 6.751387 5.281397 4.629674 3.694523 33 H 7.416770 7.309828 2.677518 4.962926 4.650998 34 H 2.934859 2.588973 4.471177 2.437633 2.760690 35 H 6.167518 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539954 8.106524 5.261957 6.109950 38 H 4.422997 8.097076 9.421675 7.191099 8.108106 39 H 6.776183 9.930868 11.161856 9.469988 10.413547 40 H 7.129302 9.154570 9.010582 9.037036 9.975300 41 H 4.921203 7.096678 6.714314 6.584919 7.511487 42 H 5.274713 6.512138 2.259936 3.356485 3.552072 43 H 4.719454 6.961879 3.799333 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142444 0.000000 10 N 15.687052 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454708 4.896501 12.341244 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706754 3.268940 3.606734 10.989355 16 C 5.563652 4.201027 4.199687 4.019384 11.130741 17 C 6.142131 5.139989 5.125372 4.814797 11.369278 18 C 6.390263 5.798584 5.483515 5.080218 11.231861 19 C 5.600093 5.264709 4.682387 5.041996 11.461954 20 C 4.699386 4.181916 3.470502 4.539572 11.508141 21 C 5.779415 4.328928 3.756696 2.409663 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563775 7.249463 1.377726 6.863549 25 C 10.631861 8.976232 8.576401 2.459623 5.388563 26 C 11.808858 10.034550 9.739290 3.741036 4.831527 27 C 13.044151 11.337003 10.975074 4.879660 3.508947 28 C 13.218377 11.684899 11.179537 5.072718 2.596034 29 C 12.188291 10.800515 10.192090 4.226244 3.509628 30 C 10.859831 9.426204 8.851234 2.840473 4.833159 31 C 14.580454 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895698 4.210875 4.476897 4.112623 11.214894 35 H 7.432484 6.882894 6.562954 5.482149 10.940689 36 H 6.022577 4.875165 4.031634 2.566612 9.718059 37 H 10.053614 8.029475 8.069645 3.351218 7.730196 38 H 11.847456 9.944733 9.784557 4.095369 5.635197 39 H 13.955352 12.176188 11.878809 5.845190 3.487826 40 H 12.509885 11.279378 10.571322 4.860797 3.489042 41 H 10.082463 8.799902 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126528 43 H 4.146898 2.792818 2.085987 5.114038 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124104 2.680859 1.558252 0.000000 16 C 5.044066 5.059066 3.892164 2.586814 1.482898 17 C 5.750028 5.746702 4.983453 3.820583 2.455484 18 C 6.301515 5.866993 5.296093 4.364250 2.818222 19 C 5.736769 4.917232 4.478466 3.862046 2.419303 20 C 4.803522 3.856165 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176438 3.879821 2.616659 2.672787 23 C 8.507770 8.405660 6.081318 4.784641 4.870083 24 C 8.801034 8.378531 6.032530 4.829448 4.728084 25 C 10.201202 9.648699 7.309961 6.184377 5.971430 26 C 11.284956 10.869574 8.487003 7.328477 7.192490 27 C 12.578097 12.062116 9.691734 8.580187 8.371473 28 C 12.888237 12.166322 9.869886 8.845985 8.515242 29 C 11.961653 11.098208 8.886977 7.934162 7.522602 30 C 10.595876 9.793552 7.559027 6.563243 6.187774 31 C 14.288077 13.505549 11.231970 10.244191 9.878069 32 H 1.080307 3.136552 4.463511 4.877415 5.409338 33 H 3.151943 1.080351 2.873389 4.068335 4.438786 34 H 5.145191 5.494978 4.171292 2.767290 2.225221 35 H 7.367427 6.915520 6.323492 5.352824 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328795 7.024324 5.724130 5.842190 38 H 11.210743 10.982419 8.583643 7.380117 7.363780 39 H 13.430768 13.001969 10.606506 9.474501 9.311889 40 H 12.393079 11.380194 9.274818 8.418427 7.924796 41 H 9.920185 8.982584 6.848577 5.939014 5.479310 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136464 4.653194 4.583653 3.877043 23 C 4.717548 5.571830 6.311928 6.615656 6.136517 24 C 4.830136 5.572419 6.004036 6.184098 5.776660 25 C 6.089667 6.658305 6.901692 7.105782 6.845829 26 C 7.166555 7.723504 8.080940 8.394268 8.152851 27 C 8.374534 8.828564 9.053167 9.367106 9.216997 28 C 8.649920 9.005312 9.004070 9.227835 9.162666 29 C 7.792787 8.121729 7.972631 8.082320 8.030880 30 C 6.479066 6.906820 6.853431 6.937767 6.789131 31 C 10.016986 10.301056 10.216705 10.444771 10.447319 32 H 5.567982 6.196294 6.874497 6.464336 5.641581 33 H 5.546617 6.151515 6.027427 4.908705 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536922 6.333495 7.163365 7.574207 7.140090 38 H 7.219680 7.851011 8.391779 8.768887 8.464177 39 H 9.239481 9.694923 9.991743 10.363415 10.213701 40 H 8.287944 8.528799 8.198520 8.225814 8.250254 41 H 5.925462 6.327788 6.123318 6.072031 5.924720 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305182 7.330627 9.053269 9.468560 10.898857 33 H 5.003990 6.455422 8.789822 8.599759 9.773834 34 H 2.962807 3.063368 4.266272 4.680905 6.028101 35 H 4.866810 5.269605 6.682027 6.286945 6.999417 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039333 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199569 7.344292 43 H 3.083856 4.111745 6.089262 6.130086 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624806 12.751711 11.375614 33 H 11.052169 12.175075 12.160364 11.019385 9.770328 34 H 6.958710 8.237769 8.685530 7.971887 6.641751 35 H 8.126951 8.983049 8.853415 7.840498 6.847877 36 H 6.263549 7.328267 7.311895 6.226951 4.936429 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718230 9.743304 8.659610 7.392050 43 H 8.494852 9.710487 9.964012 9.061190 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082521 5.538379 6.120269 0.000000 35 H 9.980211 7.909659 7.018556 4.186002 0.000000 36 H 8.631220 6.871821 4.861302 3.973705 5.112441 37 H 6.624394 9.746580 9.767511 4.957661 7.475119 38 H 4.586959 11.773170 11.262460 6.851269 8.501617 39 H 2.673584 14.054982 13.153412 9.021949 9.904702 40 H 2.673909 13.227819 11.204154 8.587547 8.001020 41 H 4.600791 10.747716 8.889147 6.239836 6.156411 42 H 11.051666 5.193964 2.567905 4.797550 6.237049 43 H 11.325494 4.806538 3.519906 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612539 2.250500 0.000000 39 H 8.327214 4.698251 2.460649 0.000000 40 H 6.549918 6.332830 4.958746 4.300927 0.000000 41 H 4.134342 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830578 10.684802 8.928122 43 H 3.236238 6.968636 8.521791 10.577363 9.503014 41 42 43 41 H 0.000000 42 H 6.577493 0.000000 43 H 7.124373 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328004808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000030 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2085 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 449. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2934 1776. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000127 -0.000000218 -0.000000931 2 9 -0.000000231 0.000001128 0.000000364 3 9 -0.000000291 0.000001393 0.000000749 4 8 -0.000000015 0.000000913 -0.000000930 5 1 -0.000000074 0.000001305 -0.000001001 6 7 -0.000000418 0.000002714 -0.000000329 7 7 -0.000000189 0.000002013 -0.000000812 8 7 -0.000000284 0.000001778 -0.000000378 9 7 0.000000094 -0.000000650 -0.000000025 10 7 0.000000488 -0.000003800 0.000000929 11 6 -0.000000336 0.000002590 -0.000000692 12 6 -0.000000323 0.000002217 -0.000000087 13 6 -0.000000157 0.000001163 -0.000000382 14 6 -0.000000061 0.000000899 -0.000000380 15 6 -0.000000169 0.000000848 0.000000149 16 6 -0.000000146 0.000000932 0.000000060 17 6 -0.000000254 0.000001099 0.000000483 18 6 -0.000000262 0.000001021 0.000001143 19 6 -0.000000425 0.000001162 0.000001118 20 6 -0.000000284 0.000001107 0.000000714 21 6 -0.000000039 0.000000294 -0.000000085 22 6 0.000000084 -0.000000173 -0.000000223 23 6 0.000000269 -0.000000941 -0.000000793 24 6 0.000000235 -0.000001076 -0.000000346 25 6 0.000000267 -0.000001684 -0.000000007 26 6 0.000000380 -0.000002147 -0.000000351 27 6 0.000000428 -0.000002715 -0.000000098 28 6 0.000000391 -0.000002756 0.000000484 29 6 0.000000303 -0.000002314 0.000000763 30 6 0.000000238 -0.000001780 0.000000516 31 6 0.000000445 -0.000003347 0.000000790 32 1 -0.000000348 0.000002914 -0.000000973 33 1 -0.000000374 0.000002152 0.000000259 34 1 -0.000000097 0.000000863 -0.000000381 35 1 -0.000000325 0.000000846 0.000001385 36 1 -0.000000058 0.000000180 0.000000228 37 1 0.000000336 -0.000001131 -0.000001097 38 1 0.000000432 -0.000002040 -0.000000760 39 1 0.000000521 -0.000003029 -0.000000306 40 1 0.000000240 -0.000002415 0.000001210 41 1 0.000000140 -0.000001441 0.000000760 42 1 -0.000000170 0.000001083 0.000000021 43 1 -0.000000086 0.000001042 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003800 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 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 51 53 119 121 146 DE= 2.96D-11 DEPred=-3.28D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00086 0.00230 0.00336 0.00616 0.00842 Eigenvalues --- 0.01179 0.01547 0.01642 0.01705 0.01816 Eigenvalues --- 0.01821 0.01924 0.01970 0.02037 0.02096 Eigenvalues --- 0.02112 0.02144 0.02155 0.02187 0.02197 Eigenvalues --- 0.02206 0.02220 0.02259 0.02269 0.02355 Eigenvalues --- 0.02502 0.02575 0.02589 0.02624 0.03011 Eigenvalues --- 0.03239 0.03596 0.04853 0.05320 0.05716 Eigenvalues --- 0.06007 0.06177 0.06801 0.07100 0.07496 Eigenvalues --- 0.07871 0.08193 0.09165 0.10664 0.12338 Eigenvalues --- 0.13001 0.14499 0.15498 0.15878 0.15944 Eigenvalues --- 0.15989 0.16005 0.16010 0.16059 0.16124 Eigenvalues --- 0.16494 0.17208 0.18388 0.19432 0.21178 Eigenvalues --- 0.22005 0.22233 0.22953 0.23105 0.23927 Eigenvalues --- 0.24023 0.24357 0.24480 0.24790 0.24990 Eigenvalues --- 0.25387 0.25698 0.26046 0.27746 0.28994 Eigenvalues --- 0.29815 0.30623 0.31321 0.32157 0.32580 Eigenvalues --- 0.33286 0.33679 0.34413 0.34724 0.34882 Eigenvalues --- 0.35120 0.35198 0.35321 0.35359 0.35421 Eigenvalues --- 0.35454 0.35571 0.35609 0.35816 0.35987 Eigenvalues --- 0.36131 0.37320 0.39879 0.40269 0.42286 Eigenvalues --- 0.42536 0.44203 0.45600 0.45933 0.46369 Eigenvalues --- 0.46915 0.47962 0.48334 0.49295 0.50360 Eigenvalues --- 0.50913 0.51650 0.52101 0.52393 0.54583 Eigenvalues --- 0.55454 0.56841 0.57554 0.59908 0.61339 Eigenvalues --- 0.64312 0.69560 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.16270473D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81175 0.18825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 -0.00000 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-0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 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=-1.365813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612494 5.315359 7.281428 2 9 0 -1.115668 7.945799 3.831369 3 9 0 3.888861 9.618385 3.864488 4 8 0 3.105094 5.629125 4.901136 5 1 0 3.257143 5.388173 3.965629 6 7 0 5.277057 7.434521 0.956564 7 7 0 4.369502 6.034443 2.467808 8 7 0 4.958077 7.079226 3.088883 9 7 0 2.047210 7.544764 8.477738 10 7 0 -0.367754 9.397643 15.460558 11 6 0 4.583836 6.293997 1.190470 12 6 0 5.490528 7.902972 2.173894 13 6 0 4.934249 7.174467 4.540274 14 6 0 3.530663 6.931661 5.060430 15 6 0 2.415903 8.011405 4.920375 16 6 0 1.057802 7.521385 4.582105 17 6 0 0.114240 8.377780 4.147385 18 6 0 0.348408 9.808780 4.259103 19 6 0 1.637503 10.186838 4.203011 20 6 0 2.661778 9.350703 4.358443 21 6 0 3.062557 7.583970 6.292787 22 6 0 2.279403 6.924841 7.358517 23 6 0 0.980514 5.534062 8.859936 24 6 0 1.311182 6.769196 9.346579 25 6 0 0.950137 7.317847 10.667414 26 6 0 0.332453 6.522212 11.641493 27 6 0 -0.010140 7.052480 12.875015 28 6 0 0.268340 8.396469 13.151353 29 6 0 0.890060 9.200414 12.190009 30 6 0 1.226970 8.659689 10.958147 31 6 0 -0.084011 8.951159 14.430553 32 1 0 4.227288 5.638195 0.409535 33 1 0 6.007565 8.813865 2.438671 34 1 0 0.825966 6.470183 4.700505 35 1 0 -0.477036 10.446107 4.570780 36 1 0 3.689893 8.376070 6.689436 37 1 0 0.405195 4.750901 9.331425 38 1 0 0.122546 5.476860 11.442783 39 1 0 -0.487345 6.433520 13.626273 40 1 0 1.103977 10.240039 12.411330 41 1 0 1.708208 9.272565 10.205399 42 1 0 5.317386 8.152116 4.821921 43 1 0 5.576968 6.395814 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067639 4.278316 0.977931 0.000000 6 N 7.610767 7.028004 3.892605 4.851446 4.161979 7 N 5.593668 5.966547 3.876387 2.772020 1.974456 8 N 5.646378 6.180018 2.862187 2.969949 2.553727 9 N 2.567174 5.635013 5.382718 4.192955 5.145284 10 N 9.353320 11.743307 12.354608 11.737282 12.702327 11 C 6.847362 6.495163 4.322605 4.049416 3.206577 12 C 6.915330 6.811086 2.892419 4.277677 3.810845 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915573 16 C 3.529954 2.338313 3.595453 2.806035 3.125338 17 C 4.630918 1.341323 3.983327 4.131398 4.341501 18 C 5.560862 2.407732 3.567461 5.047874 5.299871 19 C 5.762689 3.569359 2.346562 4.838796 5.070185 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000963 4.696145 2.898167 3.850846 23 C 1.714327 5.957931 7.077760 4.493882 5.399867 24 C 2.543478 6.139343 6.694448 4.927459 5.886307 25 C 3.989182 7.168919 7.759406 6.383227 7.345736 26 C 4.701613 8.069801 9.094841 7.342858 8.292089 27 C 6.077725 9.154657 10.147693 8.678328 9.634428 28 C 6.764319 9.432958 10.042267 9.152675 10.117328 29 C 6.301566 8.686994 8.858996 8.413570 9.368921 30 C 4.985121 7.535819 7.637065 7.028446 7.982464 31 C 8.197997 10.696624 11.307990 10.583766 11.548715 32 H 7.359639 6.751382 5.281396 4.629674 3.694523 33 H 7.416770 7.309829 2.677520 4.962926 4.650998 34 H 2.934861 2.588973 4.471177 2.437633 2.760691 35 H 6.167521 2.684422 4.499447 6.011996 6.316090 36 H 3.746197 5.607772 3.092453 3.329522 4.066193 37 H 2.445132 6.539955 8.106524 5.261957 6.109950 38 H 4.422997 8.097065 9.421673 7.191101 8.108107 39 H 6.776183 9.930857 11.161854 9.469989 10.413548 40 H 7.129302 9.154567 9.010580 9.037036 9.975299 41 H 4.921204 7.096678 6.714312 6.584919 7.511486 42 H 5.274712 6.512138 2.259935 3.356485 3.552072 43 H 4.719453 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142445 0.000000 10 N 15.687052 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488260 2.868857 2.438500 3.775516 11.377231 15 C 4.922478 3.706752 3.268940 3.606732 10.989352 16 C 5.563651 4.201025 4.199686 4.019382 11.130736 17 C 6.142130 5.139987 5.125371 4.814794 11.369270 18 C 6.390262 5.798582 5.483514 5.080214 11.231853 19 C 5.600091 5.264707 4.682387 5.041994 11.461948 20 C 4.699385 4.181914 3.470501 4.539570 11.508137 21 C 5.779414 4.328927 3.756696 2.409663 9.955122 22 C 7.087363 5.392621 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307995 7.766164 24 C 9.303933 7.563774 7.249463 1.377726 6.863549 25 C 10.631861 8.976231 8.576401 2.459623 5.388563 26 C 11.808858 10.034550 9.739291 3.741036 4.831527 27 C 13.044151 11.337003 10.975075 4.879660 3.508947 28 C 13.218377 11.684898 11.179538 5.072718 2.596034 29 C 12.188290 10.800514 10.192090 4.226243 3.509627 30 C 10.859830 9.426202 8.851234 2.840472 4.833159 31 C 14.580454 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179652 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895698 4.210874 4.476896 4.112621 11.214889 35 H 7.432482 6.882892 6.562953 5.482146 10.940680 36 H 6.022576 4.875165 4.031634 2.566613 9.718060 37 H 10.053614 8.029474 8.069644 3.351218 7.730196 38 H 11.847456 9.944733 9.784559 4.095370 5.635197 39 H 13.955352 12.176189 11.878810 5.845190 3.487826 40 H 12.509884 11.279376 10.571322 4.860797 3.489042 41 H 10.082462 8.799900 8.125096 2.466786 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126531 43 H 4.146898 2.792818 2.085987 5.114040 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643448 4.124104 2.680859 1.558252 0.000000 16 C 5.044064 5.059066 3.892164 2.586814 1.482898 17 C 5.750025 5.746702 4.983453 3.820583 2.455483 18 C 6.301512 5.866992 5.296092 4.364250 2.818222 19 C 5.736767 4.917232 4.478467 3.862046 2.419304 20 C 4.803521 3.856165 3.151696 2.664491 1.473072 21 C 5.478317 4.791878 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879822 2.616659 2.672787 23 C 8.507769 8.405660 6.081318 4.784641 4.870083 24 C 8.801033 8.378532 6.032531 4.829448 4.728083 25 C 10.201201 9.648700 7.309962 6.184378 5.971428 26 C 11.284955 10.869575 8.487006 7.328478 7.192488 27 C 12.578096 12.062117 9.691737 8.580188 8.371470 28 C 12.888236 12.166322 9.869888 8.845985 8.515240 29 C 11.961651 11.098208 8.886978 7.934162 7.522601 30 C 10.595875 9.793552 7.559028 6.563242 6.187772 31 C 14.288076 13.505550 11.231972 10.244191 9.878067 32 H 1.080307 3.136552 4.463511 4.877414 5.409336 33 H 3.151943 1.080351 2.873390 4.068335 4.438787 34 H 5.145189 5.494979 4.171292 2.767290 2.225221 35 H 7.367424 6.915520 6.323492 5.352825 3.797247 36 H 5.947502 4.884284 2.758835 2.182964 2.210341 37 H 9.279942 9.328795 7.024324 5.724130 5.842190 38 H 11.210742 10.982420 8.583646 7.380118 7.363777 39 H 13.430768 13.001970 10.606510 9.474502 9.311886 40 H 12.393077 11.380194 9.274817 8.418426 7.924794 41 H 9.920184 8.982583 6.848576 5.939013 5.479310 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899540 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136463 4.653194 4.583653 3.877043 23 C 4.717548 5.571830 6.311928 6.615656 6.136517 24 C 4.830134 5.572416 6.004033 6.184097 5.776659 25 C 6.089664 6.658300 6.901687 7.105779 6.845826 26 C 7.166550 7.723497 8.080932 8.394263 8.152848 27 C 8.374528 8.828556 9.053159 9.367101 9.216994 28 C 8.649915 9.005306 9.004063 9.227831 9.162662 29 C 7.792784 8.121725 7.972626 8.082317 8.030878 30 C 6.479064 6.906817 6.853428 6.937765 6.789129 31 C 10.016981 10.301049 10.216697 10.444766 10.447315 32 H 5.567979 6.196290 6.874493 6.464333 5.641579 33 H 5.546618 6.151516 6.027428 4.908706 3.894613 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697769 2.727721 37 H 5.536922 6.333496 7.163366 7.574208 7.140090 38 H 7.219674 7.851002 8.391770 8.768882 8.464174 39 H 9.239475 9.694914 9.991733 10.363408 10.213697 40 H 8.287941 8.528796 8.198517 8.225812 8.250252 41 H 5.925461 6.327788 6.123317 6.072030 5.924719 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127585 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305180 7.330625 9.053268 9.468558 10.898855 33 H 5.003991 6.455423 8.789823 8.599760 9.773835 34 H 2.962807 3.063368 4.266272 4.680902 6.028097 35 H 4.866811 5.269605 6.682027 6.286942 6.999413 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228326 6.868846 5.067702 4.654370 3.406352 40 H 6.951784 6.156548 5.896937 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199570 7.344294 43 H 3.083856 4.111745 6.089262 6.130088 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624804 12.751708 11.375612 33 H 11.052171 12.175078 12.160365 11.019386 9.770329 34 H 6.958705 8.237764 8.685526 7.971884 6.641749 35 H 8.126943 8.983040 8.853408 7.840494 6.847874 36 H 6.263550 7.328269 7.311896 6.226951 4.936428 37 H 2.911915 4.245798 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603063 9.718233 9.743306 8.659611 7.392050 43 H 8.494857 9.710492 9.964015 9.061192 7.747566 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082516 5.538377 6.120270 0.000000 35 H 9.980203 7.909655 7.018557 4.186002 0.000000 36 H 8.631221 6.871820 4.861303 3.973705 5.112441 37 H 6.624394 9.746579 9.767511 4.957660 7.475121 38 H 4.586959 11.773169 11.262463 6.851263 8.501608 39 H 2.673584 14.054980 13.153415 9.021943 9.904691 40 H 2.673909 13.227816 11.204154 8.587545 8.001018 41 H 4.600791 10.747714 8.889147 6.239836 6.156412 42 H 11.051668 5.193964 2.567905 4.797551 6.237049 43 H 11.325498 4.806538 3.519905 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612541 2.250498 0.000000 39 H 8.327216 4.698250 2.460649 0.000000 40 H 6.549917 6.332831 4.958746 4.300927 0.000000 41 H 4.134341 4.786138 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830582 10.684806 8.928122 43 H 3.236238 6.968636 8.521797 10.577369 9.503015 41 42 43 41 H 0.000000 42 H 6.577492 0.000000 43 H 7.124373 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329477343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1234 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1179 220. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000101 -0.000000269 -0.000000949 2 9 -0.000000205 0.000001134 0.000000381 3 9 -0.000000302 0.000001388 0.000000730 4 8 -0.000000041 0.000000909 -0.000000920 5 1 -0.000000072 0.000001324 -0.000001003 6 7 -0.000000388 0.000002716 -0.000000353 7 7 -0.000000187 0.000002055 -0.000000840 8 7 -0.000000292 0.000001750 -0.000000412 9 7 0.000000116 -0.000000688 0.000000068 10 7 0.000000508 -0.000003811 0.000000966 11 6 -0.000000339 0.000002546 -0.000000654 12 6 -0.000000361 0.000002258 -0.000000053 13 6 -0.000000131 0.000001178 -0.000000395 14 6 -0.000000074 0.000000854 -0.000000388 15 6 -0.000000110 0.000000824 0.000000228 16 6 -0.000000168 0.000000923 0.000000054 17 6 -0.000000320 0.000001048 0.000000453 18 6 -0.000000238 0.000001134 0.000001056 19 6 -0.000000390 0.000001019 0.000001159 20 6 -0.000000305 0.000001236 0.000000706 21 6 -0.000000015 0.000000341 -0.000000140 22 6 0.000000038 -0.000000147 -0.000000222 23 6 0.000000245 -0.000000890 -0.000000801 24 6 0.000000259 -0.000001077 -0.000000366 25 6 0.000000255 -0.000001693 -0.000000005 26 6 0.000000410 -0.000002146 -0.000000360 27 6 0.000000454 -0.000002729 -0.000000083 28 6 0.000000393 -0.000002759 0.000000492 29 6 0.000000285 -0.000002300 0.000000741 30 6 0.000000208 -0.000001781 0.000000510 31 6 0.000000429 -0.000003335 0.000000748 32 1 -0.000000324 0.000002897 -0.000000976 33 1 -0.000000376 0.000002154 0.000000260 34 1 -0.000000091 0.000000840 -0.000000386 35 1 -0.000000333 0.000000834 0.000001419 36 1 -0.000000055 0.000000185 0.000000245 37 1 0.000000341 -0.000001116 -0.000001106 38 1 0.000000452 -0.000002039 -0.000000746 39 1 0.000000546 -0.000003035 -0.000000293 40 1 0.000000222 -0.000002412 0.000001206 41 1 0.000000113 -0.000001438 0.000000756 42 1 -0.000000179 0.000001075 0.000000025 43 1 -0.000000079 0.000001042 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 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 0.000000116 RMS 0.000000027 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 51 53 119 121 147 DE= -2.23D-11 DEPred=-1.37D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00085 0.00222 0.00337 0.00620 0.00839 Eigenvalues --- 0.01184 0.01548 0.01632 0.01705 0.01808 Eigenvalues --- 0.01821 0.01925 0.01970 0.02035 0.02097 Eigenvalues --- 0.02112 0.02144 0.02155 0.02187 0.02195 Eigenvalues --- 0.02206 0.02211 0.02257 0.02270 0.02355 Eigenvalues --- 0.02497 0.02573 0.02586 0.02622 0.03011 Eigenvalues --- 0.03218 0.03599 0.04841 0.05327 0.05717 Eigenvalues --- 0.05978 0.06114 0.06797 0.07125 0.07491 Eigenvalues --- 0.07870 0.08190 0.09168 0.10588 0.12296 Eigenvalues --- 0.12966 0.14510 0.15504 0.15879 0.15949 Eigenvalues --- 0.15991 0.16005 0.16010 0.16069 0.16141 Eigenvalues --- 0.16489 0.17147 0.18391 0.19449 0.21176 Eigenvalues --- 0.22007 0.22234 0.22958 0.23130 0.23899 Eigenvalues --- 0.24034 0.24354 0.24488 0.24788 0.24989 Eigenvalues --- 0.25389 0.25723 0.26047 0.27744 0.28906 Eigenvalues --- 0.29837 0.30669 0.31358 0.32136 0.32576 Eigenvalues --- 0.33306 0.33902 0.34423 0.34716 0.34892 Eigenvalues --- 0.35120 0.35219 0.35324 0.35360 0.35421 Eigenvalues --- 0.35454 0.35577 0.35617 0.35821 0.35984 Eigenvalues --- 0.36133 0.37615 0.39762 0.40335 0.42322 Eigenvalues --- 0.42533 0.44408 0.45617 0.45987 0.46369 Eigenvalues --- 0.47002 0.47985 0.48396 0.49339 0.50302 Eigenvalues --- 0.51012 0.51820 0.52108 0.52463 0.54698 Eigenvalues --- 0.55503 0.56804 0.57342 0.59577 0.61215 Eigenvalues --- 0.64313 0.69725 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.68921535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41765 0.58235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 0.00000 -3.12553 D93 3.13508 0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.661450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612483 5.315365 7.281423 2 9 0 -1.115670 7.945799 3.831361 3 9 0 3.888858 9.618386 3.864483 4 8 0 3.105092 5.629127 4.901136 5 1 0 3.257146 5.388173 3.965631 6 7 0 5.277064 7.434516 0.956567 7 7 0 4.369512 6.034437 2.467812 8 7 0 4.958080 7.079226 3.088886 9 7 0 2.047207 7.544766 8.477737 10 7 0 -0.367741 9.397636 15.460566 11 6 0 4.583848 6.293989 1.190475 12 6 0 5.490529 7.902971 2.173896 13 6 0 4.934247 7.174470 4.540277 14 6 0 3.530660 6.931664 5.060430 15 6 0 2.415900 8.011406 4.920372 16 6 0 1.057799 7.521386 4.582100 17 6 0 0.114238 8.377781 4.147379 18 6 0 0.348405 9.808780 4.259097 19 6 0 1.637499 10.186839 4.203006 20 6 0 2.661775 9.350704 4.358439 21 6 0 3.062551 7.583974 6.292786 22 6 0 2.279396 6.924845 7.358515 23 6 0 0.980505 5.534067 8.859932 24 6 0 1.311177 6.769199 9.346577 25 6 0 0.950136 7.317847 10.667415 26 6 0 0.332454 6.522211 11.641494 27 6 0 -0.010135 7.052477 12.875017 28 6 0 0.268346 8.396466 13.151357 29 6 0 0.890064 9.200412 12.190013 30 6 0 1.226971 8.659689 10.958149 31 6 0 -0.084001 8.951154 14.430559 32 1 0 4.227305 5.638183 0.409540 33 1 0 6.007561 8.813867 2.438672 34 1 0 0.825964 6.470184 4.700499 35 1 0 -0.477039 10.446107 4.570774 36 1 0 3.689887 8.376074 6.689435 37 1 0 0.405184 4.750907 9.331420 38 1 0 0.122547 5.476859 11.442783 39 1 0 -0.487339 6.433516 13.626275 40 1 0 1.103982 10.240036 12.411335 41 1 0 1.708207 9.272566 10.205400 42 1 0 5.317382 8.152120 4.821923 43 1 0 5.576966 6.395819 4.960056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067643 4.278317 0.977931 0.000000 6 N 7.610766 7.028008 3.892606 4.851445 4.161977 7 N 5.593668 5.966556 3.876391 2.772021 1.974456 8 N 5.646378 6.180021 2.862188 2.969949 2.553726 9 N 2.567174 5.635018 5.382722 4.192955 5.145284 10 N 9.353320 11.743323 12.354615 11.737282 12.702327 11 C 6.847362 6.495172 4.322609 4.049416 3.206576 12 C 6.915330 6.811086 2.892418 4.277676 3.810843 13 C 4.690871 6.139952 2.742675 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529950 2.338313 3.595452 2.806035 3.125341 17 C 4.630913 1.341323 3.983327 4.131399 4.341504 18 C 5.560857 2.407732 3.567461 5.047875 5.299874 19 C 5.762685 3.569359 2.346562 4.838796 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000964 4.696147 2.898167 3.850846 23 C 1.714327 5.957930 7.077761 4.493882 5.399867 24 C 2.543478 6.139347 6.694451 4.927458 5.886307 25 C 3.989182 7.168927 7.759410 6.383226 7.345736 26 C 4.701613 8.069810 9.094845 7.342856 8.292089 27 C 6.077725 9.154668 10.147698 8.678326 9.634428 28 C 6.764319 9.432970 10.042273 9.152674 10.117328 29 C 6.301566 8.687007 8.859002 8.413569 9.368922 30 C 4.985121 7.535829 7.637071 7.028446 7.982465 31 C 8.197997 10.696639 11.307996 10.583765 11.548715 32 H 7.359639 6.751395 5.281401 4.629673 3.694522 33 H 7.416769 7.309825 2.677515 4.962925 4.650996 34 H 2.934858 2.588973 4.471176 2.437633 2.760693 35 H 6.167514 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607771 3.092456 3.329521 4.066193 37 H 2.445132 6.539953 8.106525 5.261957 6.109950 38 H 4.422997 8.097073 9.421676 7.191099 8.108106 39 H 6.776183 9.930868 11.161859 9.469987 10.413547 40 H 7.129302 9.154580 9.010587 9.037036 9.975300 41 H 4.921204 7.096687 6.714318 6.584919 7.511488 42 H 5.274714 6.512138 2.259935 3.356486 3.552071 43 H 4.719455 6.961880 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142444 0.000000 10 N 15.687053 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609450 2.431812 1.454707 4.896500 12.341242 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922480 3.706758 3.268941 3.606735 10.989357 16 C 5.563652 4.201032 4.199688 4.019386 11.130746 17 C 6.142134 5.139996 5.125374 4.814798 11.369283 18 C 6.390267 5.798592 5.483517 5.080218 11.231866 19 C 5.600096 5.264715 4.682390 5.041997 11.461958 20 C 4.699388 4.181921 3.470503 4.539573 11.508145 21 C 5.779415 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766164 24 C 9.303934 7.563775 7.249463 1.377726 6.863549 25 C 10.631862 8.976232 8.576400 2.459623 5.388564 26 C 11.808858 10.034550 9.739290 3.741036 4.831527 27 C 13.044152 11.337003 10.975073 4.879660 3.508947 28 C 13.218378 11.684899 11.179537 5.072718 2.596034 29 C 12.188292 10.800516 10.192089 4.226243 3.509628 30 C 10.859832 9.426205 8.851234 2.840473 4.833159 31 C 14.580456 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895698 4.210878 4.476897 4.112626 11.214898 35 H 7.432488 6.882902 6.562957 5.482149 10.940694 36 H 6.022578 4.875167 4.031635 2.566611 9.718059 37 H 10.053613 8.029474 8.069644 3.351218 7.730196 38 H 11.847455 9.944732 9.784556 4.095370 5.635197 39 H 13.955352 12.176188 11.878808 5.845190 3.487826 40 H 12.509887 11.279379 10.571322 4.860797 3.489042 41 H 10.082465 8.799903 8.125096 2.466786 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126527 43 H 4.146898 2.792816 2.085987 5.114035 12.434273 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643453 4.124103 2.680859 1.558252 0.000000 16 C 5.044070 5.059066 3.892164 2.586815 1.482898 17 C 5.750034 5.746702 4.983454 3.820583 2.455484 18 C 6.301522 5.866993 5.296093 4.364250 2.818222 19 C 5.736776 4.917232 4.478467 3.862046 2.419303 20 C 4.803527 3.856165 3.151696 2.664491 1.473073 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081318 4.784641 4.870083 24 C 8.801035 8.378531 6.032529 4.829447 4.728085 25 C 10.201203 9.648699 7.309960 6.184377 5.971431 26 C 11.284956 10.869574 8.487003 7.328477 7.192491 27 C 12.578097 12.062116 9.691733 8.580187 8.371474 28 C 12.888238 12.166322 9.869884 8.845985 8.515244 29 C 11.961654 11.098208 8.886975 7.934162 7.522605 30 C 10.595878 9.793552 7.559025 6.563243 6.187777 31 C 14.288078 13.505549 11.231968 10.244191 9.878072 32 H 1.080307 3.136552 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145192 5.494977 4.171292 2.767290 2.225221 35 H 7.367435 6.915521 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758834 2.182964 2.210341 37 H 9.279942 9.328794 7.024324 5.724130 5.842190 38 H 11.210742 10.982418 8.583643 7.380117 7.363779 39 H 13.430768 13.001968 10.606506 9.474501 9.311890 40 H 12.393081 11.380194 9.274815 8.418427 7.924800 41 H 9.920188 8.982584 6.848574 5.939014 5.479314 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629443 2.650218 22 C 3.091382 4.136463 4.653193 4.583653 3.877044 23 C 4.717548 5.571830 6.311926 6.615655 6.136517 24 C 4.830138 5.572420 6.004036 6.184099 5.776661 25 C 6.089670 6.658307 6.901693 7.105783 6.845830 26 C 7.166555 7.723504 8.080939 8.394268 8.152852 27 C 8.374535 8.828565 9.053168 9.367107 9.216999 28 C 8.649923 9.005316 9.004073 9.227839 9.162669 29 C 7.792792 8.121735 7.972637 8.082325 8.030884 30 C 6.479071 6.906825 6.853436 6.937772 6.789134 31 C 10.016990 10.301060 10.216709 10.444775 10.447322 32 H 5.567986 6.196302 6.874506 6.464344 5.641587 33 H 5.546614 6.151512 6.027424 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727721 37 H 5.536922 6.333494 7.163363 7.574205 7.140090 38 H 7.219678 7.851008 8.391775 8.768886 8.464177 39 H 9.239482 9.694923 9.991742 10.363415 10.213702 40 H 8.287950 8.528807 8.198528 8.225821 8.250259 41 H 5.925468 6.327796 6.123325 6.072037 5.924724 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330627 9.053269 9.468560 10.898857 33 H 5.003989 6.455422 8.789822 8.599758 9.773833 34 H 2.962807 3.063369 4.266273 4.680907 6.028104 35 H 4.866809 5.269603 6.682024 6.286944 6.999419 36 H 1.085497 2.131482 4.486515 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951784 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039334 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199569 7.344292 43 H 3.083855 4.111744 6.089261 6.130084 7.404838 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624808 12.751713 11.375617 33 H 11.052169 12.175075 12.160363 11.019384 9.770327 34 H 6.958712 8.237772 8.685535 7.971893 6.641757 35 H 8.126950 8.983049 8.853419 7.840505 6.847882 36 H 6.263549 7.328267 7.311894 6.226949 4.936427 37 H 2.911915 4.245798 5.282116 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718230 9.743303 8.659608 7.392048 43 H 8.494850 9.710484 9.964007 9.061184 7.747560 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082526 5.538382 6.120266 0.000000 35 H 9.980216 7.909669 7.018554 4.186002 0.000000 36 H 8.631220 6.871822 4.861302 3.973706 5.112439 37 H 6.624394 9.746579 9.767510 4.957661 7.475117 38 H 4.586959 11.773169 11.262460 6.851269 8.501613 39 H 2.673584 14.054981 13.153412 9.021951 9.904700 40 H 2.673909 13.227822 11.204153 8.587554 8.001030 41 H 4.600791 10.747720 8.889146 6.239843 6.156420 42 H 11.051665 5.193964 2.567905 4.797550 6.237048 43 H 11.325489 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612539 2.250498 0.000000 39 H 8.327214 4.698250 2.460649 0.000000 40 H 6.549916 6.332830 4.958746 4.300927 0.000000 41 H 4.134340 4.786138 4.295675 4.958126 2.483392 42 H 2.487267 7.485554 8.830579 10.684803 8.928119 43 H 3.236236 6.968636 8.521791 10.577361 9.503007 41 42 43 41 H 0.000000 42 H 6.577490 0.000000 43 H 7.124367 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326358007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 1083. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000396 -0.000000949 2 9 -0.000000189 0.000001136 0.000000408 3 9 -0.000000242 0.000001382 0.000000722 4 8 -0.000000040 0.000000910 -0.000000909 5 1 -0.000000090 0.000001321 -0.000001045 6 7 -0.000000425 0.000002728 -0.000000439 7 7 -0.000000219 0.000002142 -0.000000838 8 7 -0.000000302 0.000001632 -0.000000412 9 7 -0.000000058 -0.000000682 0.000000171 10 7 0.000000434 -0.000003759 0.000000957 11 6 -0.000000453 0.000002589 -0.000000606 12 6 -0.000000224 0.000002196 0.000000037 13 6 -0.000000131 0.000001177 -0.000000407 14 6 0.000000000 0.000000887 -0.000000421 15 6 -0.000000090 0.000000756 0.000000193 16 6 -0.000000172 0.000000857 0.000000056 17 6 -0.000000391 0.000001162 0.000000434 18 6 -0.000000122 0.000001107 0.000001084 19 6 -0.000000443 0.000000992 0.000001186 20 6 -0.000000405 0.000001345 0.000000654 21 6 0.000000039 0.000000321 -0.000000167 22 6 0.000000044 -0.000000145 -0.000000132 23 6 0.000000306 -0.000000848 -0.000000739 24 6 0.000000320 -0.000001017 -0.000000496 25 6 0.000000268 -0.000001703 0.000000001 26 6 0.000000415 -0.000002120 -0.000000371 27 6 0.000000433 -0.000002641 -0.000000088 28 6 0.000000360 -0.000002714 0.000000543 29 6 0.000000253 -0.000002352 0.000000811 30 6 0.000000235 -0.000001821 0.000000523 31 6 0.000000521 -0.000003437 0.000000625 32 1 -0.000000363 0.000002927 -0.000000995 33 1 -0.000000337 0.000002163 0.000000253 34 1 -0.000000098 0.000000817 -0.000000375 35 1 -0.000000336 0.000000829 0.000001416 36 1 -0.000000040 0.000000214 0.000000254 37 1 0.000000360 -0.000001118 -0.000001122 38 1 0.000000440 -0.000002040 -0.000000751 39 1 0.000000521 -0.000003026 -0.000000309 40 1 0.000000227 -0.000002427 0.000001201 41 1 0.000000137 -0.000001449 0.000000766 42 1 -0.000000179 0.000001076 0.000000028 43 1 -0.000000071 0.000001033 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003759 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 0.000000344 RMS 0.000000073 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 51 53 119 121 148 DE= 3.64D-12 DEPred=-2.66D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00082 0.00224 0.00353 0.00629 0.00853 Eigenvalues --- 0.01183 0.01548 0.01635 0.01702 0.01808 Eigenvalues --- 0.01824 0.01921 0.01971 0.02041 0.02095 Eigenvalues --- 0.02113 0.02144 0.02154 0.02186 0.02196 Eigenvalues --- 0.02206 0.02234 0.02256 0.02269 0.02357 Eigenvalues --- 0.02500 0.02577 0.02585 0.02624 0.03016 Eigenvalues --- 0.03265 0.03607 0.04857 0.05329 0.05713 Eigenvalues --- 0.05978 0.06128 0.06800 0.07100 0.07493 Eigenvalues --- 0.07871 0.08177 0.09167 0.10469 0.12241 Eigenvalues --- 0.12996 0.14466 0.15504 0.15874 0.15945 Eigenvalues --- 0.15989 0.16005 0.16008 0.16060 0.16123 Eigenvalues --- 0.16495 0.17141 0.18392 0.19454 0.21165 Eigenvalues --- 0.22006 0.22222 0.22948 0.23170 0.23899 Eigenvalues --- 0.24030 0.24353 0.24488 0.24790 0.24984 Eigenvalues --- 0.25388 0.25685 0.26029 0.27730 0.28929 Eigenvalues --- 0.29790 0.30618 0.31336 0.32135 0.32574 Eigenvalues --- 0.33315 0.33823 0.34390 0.34718 0.34892 Eigenvalues --- 0.35120 0.35212 0.35324 0.35360 0.35421 Eigenvalues --- 0.35453 0.35577 0.35590 0.35819 0.35979 Eigenvalues --- 0.36134 0.37469 0.39658 0.40233 0.42298 Eigenvalues --- 0.42530 0.44358 0.45592 0.45964 0.46369 Eigenvalues --- 0.46924 0.47976 0.48428 0.49309 0.50296 Eigenvalues --- 0.50867 0.51770 0.52101 0.52417 0.54487 Eigenvalues --- 0.55487 0.56575 0.56884 0.59479 0.60883 Eigenvalues --- 0.64299 0.68962 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.03114179D-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: 0.63806 0.36194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49767 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 0.00000 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0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000026 0.000004 NO Predicted change in Energy=-2.240018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612512 5.315349 7.281434 2 9 0 -1.115667 7.945812 3.831397 3 9 0 3.888869 9.618379 3.864487 4 8 0 3.105095 5.629120 4.901133 5 1 0 3.257132 5.388174 3.965623 6 7 0 5.277051 7.434525 0.956556 7 7 0 4.369476 6.034455 2.467796 8 7 0 4.958072 7.079224 3.088875 9 7 0 2.047219 7.544759 8.477739 10 7 0 -0.367788 9.397656 15.460539 11 6 0 4.583810 6.294012 1.190459 12 6 0 5.490536 7.902965 2.173889 13 6 0 4.934252 7.174457 4.540266 14 6 0 3.530668 6.931655 5.060428 15 6 0 2.415912 8.011402 4.920382 16 6 0 1.057807 7.521388 4.582118 17 6 0 0.114245 8.377788 4.147407 18 6 0 0.348419 9.808786 4.259127 19 6 0 1.637515 10.186840 4.203029 20 6 0 2.661788 9.350701 4.358451 21 6 0 3.062570 7.583962 6.292790 22 6 0 2.279415 6.924834 7.358520 23 6 0 0.980528 5.534055 8.859940 24 6 0 1.311191 6.769191 9.346580 25 6 0 0.950139 7.317845 10.667412 26 6 0 0.332471 6.522207 11.641498 27 6 0 -0.010131 7.052478 12.875016 28 6 0 0.268323 8.396475 13.151343 29 6 0 0.890029 9.200424 12.189992 30 6 0 1.226948 8.659695 10.958134 31 6 0 -0.084037 8.951169 14.430538 32 1 0 4.227246 5.638221 0.409521 33 1 0 6.007590 8.813846 2.438669 34 1 0 0.825968 6.470187 4.700516 35 1 0 -0.477020 10.446115 4.570814 36 1 0 3.689911 8.376058 6.689438 37 1 0 0.405209 4.750894 9.331430 38 1 0 0.122584 5.476849 11.442797 39 1 0 -0.487324 6.433516 13.626279 40 1 0 1.103927 10.240054 12.411305 41 1 0 1.708174 9.272574 10.205380 42 1 0 5.317394 8.152104 4.821916 43 1 0 5.576971 6.395800 4.960036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124944 0.000000 3 F 5.947554 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701984 5.067633 4.278312 0.977931 0.000000 6 N 7.610771 7.028013 3.892600 4.851450 4.161983 7 N 5.593664 5.966531 3.876370 2.772018 1.974455 8 N 5.646378 6.180018 2.862182 2.969950 2.553729 9 N 2.567174 5.634995 5.382719 4.192957 5.145283 10 N 9.353319 11.743258 12.354605 11.737285 12.702327 11 C 6.847362 6.495155 4.322590 4.049417 3.206579 12 C 6.915334 6.811100 2.892423 4.277681 3.810849 13 C 4.690868 6.139951 2.742674 2.421592 2.516695 14 C 3.350318 4.911971 2.962613 1.379523 1.912003 15 C 3.672699 3.696247 2.422166 2.480042 2.915568 16 C 3.529959 2.338313 3.595453 2.806035 3.125332 17 C 4.630924 1.341323 3.983327 4.131399 4.341495 18 C 5.560867 2.407732 3.567461 5.047875 5.299865 19 C 5.762692 3.569359 2.346562 4.838796 5.070179 20 C 5.092040 4.064562 1.349584 3.786976 4.026210 21 C 2.868220 4.862823 3.273878 2.399984 3.205471 22 C 1.743887 5.000958 4.696147 2.898167 3.850845 23 C 1.714327 5.957924 7.077761 4.493882 5.399866 24 C 2.543478 6.139325 6.694448 4.927459 5.886306 25 C 3.989182 7.168891 7.759406 6.383228 7.345736 26 C 4.701613 8.069784 9.094842 7.342858 8.292089 27 C 6.077725 9.154632 10.147693 8.678329 9.634428 28 C 6.764319 9.432916 10.042265 9.152677 10.117327 29 C 6.301565 8.686943 8.858993 8.413572 9.368921 30 C 4.985121 7.535772 7.637063 7.028449 7.982463 31 C 8.197997 10.696578 11.307988 10.583768 11.548715 32 H 7.359638 6.751365 5.281377 4.629674 3.694523 33 H 7.416776 7.309854 2.677538 4.962931 4.651004 34 H 2.934866 2.588974 4.471177 2.437634 2.760685 35 H 6.167525 2.684422 4.499447 6.011996 6.316084 36 H 3.746196 5.607770 3.092458 3.329522 4.066193 37 H 2.445132 6.539948 8.106525 5.261957 6.109949 38 H 4.422997 8.097064 9.421675 7.191100 8.108106 39 H 6.776183 9.930839 11.161855 9.469990 10.413547 40 H 7.129302 9.154504 9.010575 9.037039 9.975298 41 H 4.921203 7.096621 6.714308 6.584921 7.511485 42 H 5.274710 6.512139 2.259938 3.356485 3.552074 43 H 4.719449 6.961879 3.799333 2.588714 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186095 6.617652 6.142446 0.000000 10 N 15.687053 14.232505 13.667407 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816848 15.420315 12 C 1.321707 2.198746 1.341367 7.191889 14.597573 13 C 3.609450 2.431813 1.454708 4.896506 12.341256 14 C 4.488262 2.868852 2.438500 3.775517 11.377233 15 C 4.922480 3.706738 3.268937 3.606727 10.989341 16 C 5.563656 4.201010 4.199685 4.019371 11.130712 17 C 6.142136 5.139971 5.125370 4.814779 11.369233 18 C 6.390266 5.798564 5.483512 5.080199 11.231812 19 C 5.600093 5.264689 4.682384 5.041983 11.461919 20 C 4.699385 4.181897 3.470498 4.539565 11.508123 21 C 5.779416 4.328921 3.756696 2.409663 9.955123 22 C 7.087366 5.392617 5.042709 1.300336 8.874979 23 C 9.194312 7.252233 7.177298 2.307995 7.766163 24 C 9.303936 7.563770 7.249465 1.377726 6.863548 25 C 10.631863 8.976228 8.576403 2.459622 5.388563 26 C 11.808860 10.034546 9.739292 3.741035 4.831527 27 C 13.044153 11.337000 10.975077 4.879659 3.508947 28 C 13.218378 11.684895 11.179542 5.072718 2.596034 29 C 12.188291 10.800510 10.192095 4.226244 3.509627 30 C 10.859831 9.426199 8.851238 2.840473 4.833159 31 C 14.580455 13.093824 12.552306 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572254 16.179643 33 H 2.152411 3.226342 2.129125 7.332495 14.510527 34 H 5.895704 4.210862 4.476897 4.112611 11.214866 35 H 7.432487 6.882874 6.562951 5.482126 10.940627 36 H 6.022577 4.875160 4.031634 2.566615 9.718065 37 H 10.053617 8.029471 8.069645 3.351218 7.730195 38 H 11.847458 9.944730 9.784557 4.095368 5.635198 39 H 13.955354 12.176186 11.878812 5.845189 3.487826 40 H 12.509885 11.279373 10.571328 4.860798 3.489041 41 H 10.082463 8.799896 8.125102 2.466788 5.651722 42 H 3.931609 3.305279 2.069690 4.942465 12.126542 43 H 4.146897 2.792826 2.085988 5.114048 12.434302 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061079 3.621690 1.516433 0.000000 15 C 4.643439 4.124111 2.680858 1.558252 0.000000 16 C 5.044056 5.059077 3.892164 2.586815 1.482898 17 C 5.750015 5.746715 4.983454 3.820583 2.455484 18 C 6.301500 5.867004 5.296092 4.364250 2.818222 19 C 5.736753 4.917242 4.478466 3.862045 2.419303 20 C 4.803508 3.856172 3.151696 2.664491 1.473073 21 C 5.478314 4.791882 2.596580 1.470828 1.576190 22 C 6.614617 6.176442 3.879823 2.616660 2.672786 23 C 8.507768 8.405664 6.081319 4.784641 4.870082 24 C 8.801031 8.378536 6.032534 4.829448 4.728079 25 C 10.201198 9.648705 7.309968 6.184379 5.971421 26 C 11.284953 10.869579 8.487008 7.328478 7.192484 27 C 12.578093 12.062122 9.691741 8.580188 8.371465 28 C 12.888232 12.166329 9.869897 8.845987 8.515230 29 C 11.961646 11.098215 8.886990 7.934164 7.522588 30 C 10.595870 9.793559 7.559039 6.563245 6.187760 31 C 14.288071 13.505556 11.231982 10.244193 9.878056 32 H 1.080307 3.136551 4.463511 4.877410 5.409323 33 H 3.151943 1.080352 2.873389 4.068342 4.438802 34 H 5.145184 5.494988 4.171292 2.767290 2.225221 35 H 7.367412 6.915532 6.323492 5.352824 3.797247 36 H 5.947499 4.884287 2.758835 2.182964 2.210341 37 H 9.279942 9.328799 7.024324 5.724130 5.842190 38 H 11.210741 10.982422 8.583644 7.380117 7.363777 39 H 13.430766 13.001974 10.606512 9.474502 9.311882 40 H 12.393071 11.380202 9.274833 8.418430 7.924779 41 H 9.920177 8.982591 6.848590 5.939017 5.479294 42 H 4.144651 2.665351 1.087161 2.176873 2.906560 43 H 3.899544 3.168853 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629443 2.650219 22 C 3.091377 4.136458 4.653189 4.583650 3.877043 23 C 4.717545 5.571825 6.311923 6.615653 6.136516 24 C 4.830124 5.572402 6.004019 6.184087 5.776655 25 C 6.089649 6.658278 6.901664 7.105763 6.845819 26 C 7.166541 7.723483 8.080919 8.394254 8.152844 27 C 8.374516 8.828537 9.053139 9.367087 9.216987 28 C 8.649894 9.005273 9.004029 9.227807 9.162651 29 C 7.792757 8.121684 7.972582 8.082285 8.030862 30 C 6.479038 6.906778 6.853387 6.937737 6.789115 31 C 10.016959 10.301013 10.216659 10.444739 10.447302 32 H 5.567964 6.196273 6.874473 6.464313 5.641561 33 H 5.546636 6.151540 6.027453 4.908730 3.894632 34 H 1.082955 2.109839 3.401342 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727722 37 H 5.536919 6.333491 7.163361 7.574205 7.140090 38 H 7.219674 7.851001 8.391769 8.768881 8.464174 39 H 9.239466 9.694900 9.991719 10.363398 10.213692 40 H 8.287909 8.528746 8.198462 8.225773 8.250232 41 H 5.925429 6.327740 6.123266 6.071993 5.924700 42 H 4.312701 5.251539 5.268021 4.250257 2.950200 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305175 7.330621 9.053265 9.468553 10.898848 33 H 5.003999 6.455431 8.789830 8.599768 9.773845 34 H 2.962806 3.063364 4.266268 4.680892 6.028083 35 H 4.866808 5.269599 6.682020 6.286924 6.999384 36 H 1.085497 2.131483 4.486515 3.911615 4.944738 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156548 5.896935 4.634909 3.406481 41 H 4.471483 3.734008 4.039332 2.676202 2.146871 42 H 2.751452 4.143655 6.478290 6.199573 7.344299 43 H 3.083857 4.111749 6.089265 6.130096 7.404855 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920906 13.241754 13.624795 12.751698 11.375602 33 H 11.052178 12.175086 12.160377 11.019400 9.770342 34 H 6.958697 8.237752 8.685506 7.971859 6.641725 35 H 8.126925 8.983013 8.853364 7.840437 6.847822 36 H 6.263550 7.328270 7.311900 6.226958 4.936436 37 H 2.911916 4.245798 5.282114 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603065 9.718237 9.743315 8.659624 7.392062 43 H 8.494863 9.710502 9.964033 9.061214 7.747587 31 32 33 34 35 31 C 0.000000 32 H 15.038341 0.000000 33 H 13.451086 4.167932 0.000000 34 H 10.082495 5.538366 6.120286 0.000000 35 H 9.980154 7.909634 7.018583 4.186002 0.000000 36 H 8.631226 6.871815 4.861310 3.973704 5.112437 37 H 6.624393 9.746577 9.767517 4.957657 7.475115 38 H 4.586959 11.773167 11.262467 6.851263 8.501605 39 H 2.673584 14.054976 13.153421 9.021935 9.904671 40 H 2.673909 13.227804 11.204171 8.587515 8.000947 41 H 4.600791 10.747702 8.889163 6.239807 6.156348 42 H 11.051679 5.193963 2.567905 4.797551 6.237049 43 H 11.325517 4.806544 3.519896 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612537 2.250502 0.000000 39 H 8.327216 4.698251 2.460649 0.000000 40 H 6.549927 6.332828 4.958746 4.300927 0.000000 41 H 4.134352 4.786136 4.295675 4.958126 2.483392 42 H 2.487268 7.485553 8.830578 10.684808 8.928139 43 H 3.236240 6.968638 8.521795 10.577375 9.503042 41 42 43 41 H 0.000000 42 H 6.577508 0.000000 43 H 7.124398 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270216 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7336068473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000018 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3014 2938. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 0.000000005 -0.000000920 2 9 -0.000000207 0.000001149 0.000000378 3 9 -0.000000327 0.000001420 0.000000756 4 8 -0.000000041 0.000000919 -0.000000944 5 1 -0.000000071 0.000001313 -0.000000959 6 7 -0.000000372 0.000002793 -0.000000028 7 7 -0.000000271 0.000001905 -0.000000810 8 7 -0.000000052 0.000002007 -0.000000453 9 7 0.000000218 -0.000000733 -0.000000241 10 7 0.000000516 -0.000003834 0.000000960 11 6 -0.000000317 0.000002478 -0.000000865 12 6 -0.000000439 0.000002304 -0.000000190 13 6 -0.000000127 0.000001187 -0.000000367 14 6 -0.000000174 0.000000811 -0.000000329 15 6 -0.000000191 0.000000996 0.000000165 16 6 -0.000000221 0.000001041 -0.000000008 17 6 -0.000000136 0.000001012 0.000000520 18 6 -0.000000460 0.000000900 0.000001128 19 6 -0.000000239 0.000001230 0.000001093 20 6 -0.000000314 0.000000920 0.000000796 21 6 -0.000000118 0.000000310 0.000000004 22 6 0.000000143 -0.000000164 -0.000000459 23 6 0.000000214 -0.000000939 -0.000000839 24 6 0.000000114 -0.000001145 -0.000000075 25 6 0.000000307 -0.000001670 -0.000000109 26 6 0.000000335 -0.000002124 -0.000000238 27 6 0.000000446 -0.000002624 -0.000000044 28 6 0.000000392 -0.000002874 0.000000441 29 6 0.000000281 -0.000002351 0.000000791 30 6 0.000000230 -0.000001730 0.000000565 31 6 0.000000428 -0.000003297 0.000000724 32 1 -0.000000344 0.000002865 -0.000000989 33 1 -0.000000427 0.000002057 0.000000255 34 1 -0.000000075 0.000000917 -0.000000389 35 1 -0.000000308 0.000000849 0.000001386 36 1 -0.000000069 0.000000149 0.000000223 37 1 0.000000299 -0.000001172 -0.000001043 38 1 0.000000417 -0.000002098 -0.000000772 39 1 0.000000541 -0.000003018 -0.000000347 40 1 0.000000256 -0.000002407 0.000001209 41 1 0.000000152 -0.000001423 0.000000749 42 1 -0.000000159 0.000001061 0.000000023 43 1 -0.000000071 0.000001007 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000051 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 51 53 119 121 149 DE= 2.59D-11 DEPred=-2.24D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00080 0.00226 0.00342 0.00621 0.00848 Eigenvalues --- 0.01168 0.01546 0.01639 0.01705 0.01811 Eigenvalues --- 0.01821 0.01917 0.01970 0.02032 0.02094 Eigenvalues --- 0.02112 0.02144 0.02155 0.02187 0.02196 Eigenvalues --- 0.02206 0.02220 0.02256 0.02268 0.02356 Eigenvalues --- 0.02501 0.02577 0.02589 0.02625 0.03025 Eigenvalues --- 0.03187 0.03606 0.04822 0.05327 0.05720 Eigenvalues --- 0.06007 0.06138 0.06799 0.07054 0.07495 Eigenvalues --- 0.07878 0.08170 0.09163 0.10620 0.12363 Eigenvalues --- 0.13000 0.14422 0.15490 0.15869 0.15942 Eigenvalues --- 0.15986 0.16004 0.16007 0.16050 0.16112 Eigenvalues --- 0.16489 0.17171 0.18390 0.19446 0.21178 Eigenvalues --- 0.22004 0.22217 0.22934 0.23138 0.23927 Eigenvalues --- 0.24023 0.24361 0.24464 0.24793 0.24984 Eigenvalues --- 0.25391 0.25674 0.26050 0.27706 0.28918 Eigenvalues --- 0.29707 0.30545 0.31299 0.32082 0.32581 Eigenvalues --- 0.33273 0.33475 0.34381 0.34729 0.34885 Eigenvalues --- 0.35120 0.35187 0.35322 0.35359 0.35421 Eigenvalues --- 0.35453 0.35561 0.35573 0.35815 0.35980 Eigenvalues --- 0.36129 0.37143 0.39693 0.40190 0.42259 Eigenvalues --- 0.42534 0.44140 0.45610 0.45947 0.46374 Eigenvalues --- 0.46834 0.47965 0.48358 0.49255 0.50314 Eigenvalues --- 0.50801 0.51723 0.52096 0.52413 0.54297 Eigenvalues --- 0.55466 0.56491 0.56831 0.59486 0.60740 Eigenvalues --- 0.64311 0.68509 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.66763709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.97536660D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49767 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 -0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13116 -0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99298 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12687 0.00000 0.00000 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1.21800 D23 2.29770 -0.00000 0.00000 -0.00003 -0.00003 2.29767 D24 0.14556 -0.00000 0.00000 -0.00003 -0.00003 0.14553 D25 -1.93165 -0.00000 0.00000 -0.00003 -0.00003 -1.93168 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20272 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00000 -0.00000 -1.30146 D32 -2.60509 -0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97224 0.00000 0.00000 -0.00000 -0.00000 -2.97224 D34 0.80677 -0.00000 0.00000 -0.00000 -0.00000 0.80677 D35 -0.49686 0.00000 0.00000 -0.00000 -0.00000 -0.49686 D36 -0.86949 -0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 -0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 -0.00000 -0.00000 -0.06661 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39359 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 0.00000 0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 0.00000 0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12653 -0.00000 0.00000 -0.00001 -0.00001 -0.12654 D76 3.00204 -0.00000 0.00000 -0.00001 -0.00001 3.00203 D77 1.19190 -0.00000 0.00000 -0.00001 -0.00001 1.19189 D78 -1.96271 -0.00000 0.00000 -0.00001 -0.00001 -1.96272 D79 -2.74183 -0.00000 0.00000 -0.00001 -0.00001 -2.74184 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00001 0.38674 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00001 -0.00001 -3.12683 D84 0.00699 0.00000 0.00000 -0.00001 -0.00001 0.00698 D85 -3.01770 -0.00000 0.00000 -0.00008 -0.00008 -3.01777 D86 0.12480 -0.00000 0.00000 -0.00008 -0.00008 0.12472 D87 0.13200 -0.00000 0.00000 -0.00008 -0.00008 0.13192 D88 -3.00869 -0.00000 0.00000 -0.00008 -0.00008 -3.00877 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01696 -0.00000 0.00000 -0.00001 -0.00001 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00001 -0.00001 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00001 0.00001 3.12912 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.052993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612517 5.315353 7.281435 2 9 0 -1.115673 7.945768 3.831381 3 9 0 3.888844 9.618392 3.864483 4 8 0 3.105108 5.629127 4.901138 5 1 0 3.257161 5.388173 3.965632 6 7 0 5.277041 7.434532 0.956557 7 7 0 4.369516 6.034442 2.467808 8 7 0 4.958077 7.079237 3.088879 9 7 0 2.047215 7.544764 8.477738 10 7 0 -0.367761 9.397652 15.460552 11 6 0 4.583840 6.293997 1.190469 12 6 0 5.490510 7.902989 2.173886 13 6 0 4.934251 7.174480 4.540270 14 6 0 3.530669 6.931666 5.060430 15 6 0 2.415901 8.011401 4.920376 16 6 0 1.057803 7.521371 4.582111 17 6 0 0.114233 8.377759 4.147392 18 6 0 0.348391 9.808760 4.259108 19 6 0 1.637482 10.186828 4.203013 20 6 0 2.661764 9.350701 4.358442 21 6 0 3.062561 7.583973 6.292788 22 6 0 2.279413 6.924840 7.358520 23 6 0 0.980533 5.534055 8.859942 24 6 0 1.311190 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332392 6.522232 11.641469 27 6 0 -0.010203 7.052502 12.874989 28 6 0 0.268338 8.396474 13.151350 29 6 0 0.890121 9.200399 12.190030 30 6 0 1.227033 8.659672 10.958170 31 6 0 -0.084016 8.951167 14.430548 32 1 0 4.227300 5.638187 0.409537 33 1 0 6.007533 8.813891 2.438658 34 1 0 0.825975 6.470168 4.700512 35 1 0 -0.477057 10.446081 4.570787 36 1 0 3.689893 8.376077 6.689434 37 1 0 0.405226 4.750889 9.331434 38 1 0 0.122431 5.476894 11.442740 39 1 0 -0.487459 6.433558 13.626227 40 1 0 1.104085 10.240010 12.411369 41 1 0 1.708319 9.272534 10.205440 42 1 0 5.317383 8.152133 4.821914 43 1 0 5.576977 6.395833 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701987 5.067642 4.278318 0.977931 0.000000 6 N 7.610764 7.027999 3.892604 4.851443 4.161975 7 N 5.593669 5.966557 3.876395 2.772021 1.974456 8 N 5.646378 6.180018 2.862189 2.969949 2.553725 9 N 2.567173 5.635007 5.382718 4.192955 5.145285 10 N 9.353321 11.743294 12.354603 11.737283 12.702329 11 C 6.847362 6.495169 4.322612 4.049415 3.206575 12 C 6.915327 6.811077 2.892414 4.277675 3.810841 13 C 4.690870 6.139951 2.742675 2.421592 2.516691 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672697 3.696246 2.422166 2.480042 2.915576 16 C 3.529954 2.338312 3.595453 2.806034 3.125341 17 C 4.630919 1.341323 3.983327 4.131397 4.341504 18 C 5.560862 2.407731 3.567461 5.047874 5.299874 19 C 5.762688 3.569359 2.346562 4.838796 5.070187 20 C 5.092037 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273876 2.399984 3.205473 22 C 1.743887 5.000961 4.696145 2.898167 3.850847 23 C 1.714327 5.957925 7.077759 4.493883 5.399868 24 C 2.543478 6.139334 6.694447 4.927460 5.886309 25 C 3.989183 7.168907 7.759404 6.383228 7.345738 26 C 4.701613 8.069747 9.094836 7.342864 8.292094 27 C 6.077726 9.154607 10.147687 8.678333 9.634433 28 C 6.764320 9.432945 10.042263 9.152676 10.117329 29 C 6.301567 8.687021 8.858995 8.413567 9.368920 30 C 4.985123 7.535851 7.637065 7.028443 7.982463 31 C 8.197999 10.696611 11.307985 10.583767 11.548716 32 H 7.359640 6.751393 5.281405 4.629673 3.694522 33 H 7.416766 7.309814 2.677506 4.962923 4.650994 34 H 2.934861 2.588973 4.471177 2.437632 2.760693 35 H 6.167520 2.684421 4.499447 6.011995 6.316093 36 H 3.746197 5.607771 3.092454 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261957 6.109950 38 H 4.422998 8.096977 9.421669 7.191112 8.108116 39 H 6.776183 9.930783 11.161847 9.469996 10.413553 40 H 7.129304 9.154620 9.010579 9.037030 9.975296 41 H 4.921205 7.096751 6.714316 6.584911 7.511483 42 H 5.274713 6.512139 2.259936 3.356486 3.552071 43 H 4.719452 6.961879 3.799333 2.588715 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617659 6.142446 0.000000 10 N 15.687048 14.232510 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609449 2.431812 1.454707 4.896504 12.341247 14 C 4.488258 2.868860 2.438500 3.775516 11.377231 15 C 4.922475 3.706759 3.268940 3.606730 10.989348 16 C 5.563645 4.201033 4.199686 4.019378 11.130730 17 C 6.142124 5.139997 5.125372 4.814789 11.369260 18 C 6.390258 5.798593 5.483515 5.080209 11.231840 19 C 5.600089 5.264717 4.682389 5.041990 11.461936 20 C 4.699383 4.181923 3.470503 4.539568 11.508130 21 C 5.779412 4.328931 3.756697 2.409663 9.955121 22 C 7.087361 5.392624 5.042709 1.300335 8.874979 23 C 9.194306 7.252238 7.177298 2.307994 7.766166 24 C 9.303931 7.563777 7.249465 1.377726 6.863549 25 C 10.631859 8.976235 8.576403 2.459623 5.388564 26 C 11.808860 10.034558 9.739302 3.741040 4.831526 27 C 13.044152 11.337010 10.975084 4.879662 3.508947 28 C 13.218374 11.684902 11.179539 5.072717 2.596034 29 C 12.188284 10.800513 10.192083 4.226240 3.509628 30 C 10.859824 9.426201 8.851226 2.840468 4.833159 31 C 14.580451 13.093830 12.552302 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572262 16.179654 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895692 4.210880 4.476896 4.112617 11.214884 35 H 7.432478 6.882902 6.562955 5.482139 10.940664 36 H 6.022576 4.875168 4.031635 2.566614 9.718059 37 H 10.053610 8.029475 8.069644 3.351218 7.730201 38 H 11.847463 9.944747 9.784578 4.095377 5.635196 39 H 13.955355 12.176198 11.878824 5.845193 3.487826 40 H 12.509875 11.279372 10.571308 4.860792 3.489042 41 H 10.082453 8.799895 8.125080 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126533 43 H 4.146899 2.792814 2.085987 5.114042 12.434286 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621682 1.516433 0.000000 15 C 4.643452 4.124098 2.680859 1.558252 0.000000 16 C 5.044068 5.059059 3.892164 2.586814 1.482898 17 C 5.750030 5.746694 4.983453 3.820583 2.455483 18 C 6.301519 5.866984 5.296093 4.364250 2.818222 19 C 5.736774 4.917225 4.478467 3.862046 2.419303 20 C 4.803527 3.856158 3.151697 2.664491 1.473072 21 C 5.478319 4.791874 2.596580 1.470828 1.576190 22 C 6.614620 6.176435 3.879822 2.616659 2.672786 23 C 8.507769 8.405658 6.081319 4.784642 4.870082 24 C 8.801034 8.378530 6.032533 4.829449 4.728081 25 C 10.201202 9.648698 7.309965 6.184378 5.971425 26 C 11.284958 10.869581 8.487023 7.328484 7.192476 27 C 12.578098 12.062121 9.691752 8.580193 8.371459 28 C 12.888237 12.166320 9.869890 8.845986 8.515236 29 C 11.961650 11.098198 8.886967 7.934157 7.522605 30 C 10.595874 9.793541 7.559015 6.563237 6.187779 31 C 14.288076 13.505547 11.231974 10.244191 9.878062 32 H 1.080307 3.136552 4.463511 4.877416 5.409342 33 H 3.151943 1.080351 2.873390 4.068331 4.438776 34 H 5.145191 5.494971 4.171291 2.767289 2.225221 35 H 7.367431 6.915512 6.323493 5.352824 3.797247 36 H 5.947505 4.884282 2.758835 2.182964 2.210341 37 H 9.279941 9.328791 7.024324 5.724129 5.842190 38 H 11.210748 10.982434 8.583677 7.380131 7.363760 39 H 13.430771 13.001979 10.606532 9.474510 9.311870 40 H 12.393075 11.380178 9.274797 8.418418 7.924805 41 H 9.920182 8.982566 6.848549 5.939003 5.479327 42 H 4.144652 2.665351 1.087160 2.176873 2.906561 43 H 3.899538 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091379 4.136461 4.653191 4.583651 3.877042 23 C 4.717545 5.571826 6.311923 6.615653 6.136515 24 C 4.830130 5.572409 6.004026 6.184091 5.776656 25 C 6.089658 6.658291 6.901676 7.105771 6.845822 26 C 7.166522 7.723454 8.080889 8.394233 8.152833 27 C 8.374503 8.828518 9.053118 9.367072 9.216978 28 C 8.649909 9.005296 9.004051 9.227820 9.162656 29 C 7.792798 8.121746 7.972647 8.082329 8.030883 30 C 6.479082 6.906844 6.853455 6.937782 6.789137 31 C 10.016975 10.301038 10.216684 10.444754 10.447308 32 H 5.567986 6.196300 6.874504 6.464344 5.641588 33 H 5.546605 6.151501 6.027412 4.908691 3.894599 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219629 7.850935 8.391703 8.768837 8.464152 39 H 9.239438 9.694857 9.991674 10.363367 10.213675 40 H 8.287969 8.528839 8.198561 8.225840 8.250264 41 H 5.925502 6.327849 6.123382 6.072074 5.924741 42 H 4.312701 5.251538 5.268021 4.250257 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022164 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518315 4.953760 3.764739 2.421975 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305183 7.330627 9.053269 9.468560 10.898856 33 H 5.003986 6.455419 8.789819 8.599757 9.773832 34 H 2.962806 3.063366 4.266269 4.680898 6.028092 35 H 4.866810 5.269603 6.682021 6.286933 6.999400 36 H 1.085497 2.131483 4.486516 3.911615 4.944736 37 H 4.931650 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840452 2.722215 2.734423 2.162254 39 H 8.228331 6.868849 5.067700 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471471 3.734002 4.039339 2.676202 2.146871 42 H 2.751454 4.143655 6.478292 6.199573 7.344298 43 H 3.083856 4.111746 6.089265 6.130092 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920911 13.241760 13.624806 12.751711 11.375616 33 H 11.052178 12.175082 12.160360 11.019371 9.770314 34 H 6.958679 8.237741 8.685521 7.971898 6.641766 35 H 8.126889 8.982989 8.853393 7.840521 6.847907 36 H 6.263561 7.328277 7.311896 6.226940 4.936417 37 H 2.911911 4.245797 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718249 9.743309 8.659599 7.392036 43 H 8.494884 9.710516 9.964020 9.061175 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451068 4.167933 0.000000 34 H 10.082512 5.538382 6.120259 0.000000 35 H 9.980187 7.909666 7.018541 4.186002 0.000000 36 H 8.631220 6.871823 4.861299 3.973705 5.112441 37 H 6.624399 9.746578 9.767507 4.957659 7.475118 38 H 4.586958 11.773170 11.262480 6.851219 8.501525 39 H 2.673585 14.054980 13.153425 9.021908 9.904617 40 H 2.673909 13.227820 11.204132 8.587571 8.001074 41 H 4.600791 10.747719 8.889122 6.239873 6.156492 42 H 11.051670 5.193965 2.567905 4.797551 6.237050 43 H 11.325502 4.806536 3.519912 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612561 2.250482 0.000000 39 H 8.327229 4.698245 2.460647 0.000000 40 H 6.549900 6.332840 4.958746 4.300927 0.000000 41 H 4.134316 4.786148 4.295676 4.958125 2.483391 42 H 2.487269 7.485554 8.830615 10.684831 8.928098 43 H 3.236238 6.968636 8.521845 10.577405 9.502983 41 42 43 41 H 0.000000 42 H 6.577461 0.000000 43 H 7.124330 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330706263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000042 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000073 -0.000000269 -0.000001003 2 9 -0.000000252 0.000001113 0.000000328 3 9 -0.000000375 0.000001366 0.000000767 4 8 0.000000078 0.000000850 -0.000001110 5 1 -0.000000122 0.000001372 -0.000000790 6 7 -0.000000312 0.000002836 -0.000000480 7 7 -0.000000216 0.000001901 -0.000000760 8 7 -0.000000401 0.000001782 -0.000000430 9 7 0.000000093 -0.000000529 0.000000069 10 7 0.000000457 -0.000003737 0.000000996 11 6 -0.000000346 0.000002707 -0.000000492 12 6 -0.000000276 0.000002096 -0.000000206 13 6 -0.000000159 0.000001141 -0.000000325 14 6 -0.000000104 0.000000828 -0.000000345 15 6 -0.000000086 0.000000930 0.000000170 16 6 -0.000000134 0.000000929 0.000000076 17 6 -0.000000310 0.000000988 0.000000537 18 6 -0.000000301 0.000001171 0.000001086 19 6 -0.000000336 0.000001196 0.000001074 20 6 -0.000000249 0.000001052 0.000000738 21 6 -0.000000071 0.000000277 -0.000000135 22 6 0.000000133 -0.000000272 -0.000000207 23 6 0.000000329 -0.000000945 -0.000000837 24 6 0.000000226 -0.000001077 -0.000000344 25 6 0.000000278 -0.000001663 -0.000000009 26 6 0.000000400 -0.000002202 -0.000000424 27 6 0.000000397 -0.000002700 0.000000009 28 6 0.000000383 -0.000002766 0.000000429 29 6 0.000000313 -0.000002217 0.000000745 30 6 0.000000219 -0.000001798 0.000000508 31 6 0.000000481 -0.000003451 0.000000755 32 1 -0.000000338 0.000002921 -0.000000928 33 1 -0.000000369 0.000002156 0.000000293 34 1 -0.000000093 0.000000889 -0.000000398 35 1 -0.000000322 0.000000823 0.000001415 36 1 -0.000000089 0.000000161 0.000000219 37 1 0.000000345 -0.000001096 -0.000001115 38 1 0.000000475 -0.000002009 -0.000000749 39 1 0.000000554 -0.000003028 -0.000000300 40 1 0.000000202 -0.000002439 0.000001198 41 1 0.000000104 -0.000001442 0.000000757 42 1 -0.000000206 0.000001083 0.000000010 43 1 -0.000000073 0.000001070 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 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 0.000000236 RMS 0.000000050 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 51 53 119 121 150 DE= -5.00D-11 DEPred=-2.05D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00077 0.00223 0.00338 0.00625 0.00849 Eigenvalues --- 0.01170 0.01546 0.01632 0.01706 0.01803 Eigenvalues --- 0.01822 0.01918 0.01969 0.02035 0.02094 Eigenvalues --- 0.02112 0.02144 0.02155 0.02187 0.02196 Eigenvalues --- 0.02206 0.02213 0.02255 0.02269 0.02357 Eigenvalues --- 0.02499 0.02574 0.02586 0.02620 0.03030 Eigenvalues --- 0.03160 0.03605 0.04833 0.05334 0.05718 Eigenvalues --- 0.05985 0.06106 0.06798 0.07079 0.07492 Eigenvalues --- 0.07878 0.08168 0.09167 0.10573 0.12348 Eigenvalues --- 0.12981 0.14415 0.15496 0.15870 0.15941 Eigenvalues --- 0.15986 0.16004 0.16007 0.16047 0.16112 Eigenvalues --- 0.16479 0.17124 0.18391 0.19456 0.21178 Eigenvalues --- 0.22005 0.22220 0.22931 0.23154 0.23903 Eigenvalues --- 0.24023 0.24355 0.24459 0.24793 0.24985 Eigenvalues --- 0.25392 0.25676 0.26051 0.27703 0.28844 Eigenvalues --- 0.29714 0.30589 0.31343 0.32073 0.32579 Eigenvalues --- 0.33307 0.33698 0.34384 0.34721 0.34891 Eigenvalues --- 0.35122 0.35208 0.35322 0.35359 0.35421 Eigenvalues --- 0.35453 0.35558 0.35582 0.35816 0.35979 Eigenvalues --- 0.36129 0.37314 0.39469 0.40219 0.42298 Eigenvalues --- 0.42534 0.44259 0.45604 0.45956 0.46373 Eigenvalues --- 0.46840 0.47954 0.48391 0.49288 0.50249 Eigenvalues --- 0.50773 0.51700 0.52099 0.52336 0.54190 Eigenvalues --- 0.55478 0.55853 0.56866 0.59303 0.60739 Eigenvalues --- 0.64309 0.68540 1.30003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.57079914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43430 0.56570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00001 0.00000 0.00001 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-1.559359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612499 5.315358 7.281429 2 9 0 -1.115670 7.945792 3.831373 3 9 0 3.888856 9.618387 3.864485 4 8 0 3.105097 5.629125 4.901136 5 1 0 3.257148 5.388173 3.965630 6 7 0 5.277053 7.434523 0.956562 7 7 0 4.369506 6.034442 2.467808 8 7 0 4.958077 7.079229 3.088882 9 7 0 2.047212 7.544764 8.477738 10 7 0 -0.367756 9.397645 15.460556 11 6 0 4.583838 6.293996 1.190470 12 6 0 5.490524 7.902976 2.173892 13 6 0 4.934249 7.174470 4.540273 14 6 0 3.530664 6.931662 5.060430 15 6 0 2.415903 8.011404 4.920375 16 6 0 1.057802 7.521381 4.582107 17 6 0 0.114238 8.377775 4.147388 18 6 0 0.348403 9.808775 4.259105 19 6 0 1.637497 10.186836 4.203012 20 6 0 2.661774 9.350703 4.358442 21 6 0 3.062558 7.583971 6.292787 22 6 0 2.279405 6.924841 7.358518 23 6 0 0.980519 5.534060 8.859937 24 6 0 1.311184 6.769196 9.346579 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332438 6.522217 11.641487 27 6 0 -0.010156 7.052486 12.875008 28 6 0 0.268339 8.396470 13.151352 29 6 0 0.890076 9.200410 12.190015 30 6 0 1.226987 8.659685 10.958153 31 6 0 -0.084013 8.951161 14.430552 32 1 0 4.227292 5.638192 0.409536 33 1 0 6.007556 8.813872 2.438668 34 1 0 0.825968 6.470179 4.700507 35 1 0 -0.477041 10.446100 4.570784 36 1 0 3.689893 8.376072 6.689435 37 1 0 0.405202 4.750898 9.331427 38 1 0 0.122517 5.476869 11.442772 39 1 0 -0.487375 6.433530 13.626260 40 1 0 1.104005 10.240031 12.411340 41 1 0 1.708237 9.272557 10.205409 42 1 0 5.317385 8.152121 4.821919 43 1 0 5.576970 6.395819 4.960049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067640 4.278317 0.977931 0.000000 6 N 7.610766 7.028004 3.892604 4.851445 4.161978 7 N 5.593668 5.966551 3.876389 2.772021 1.974456 8 N 5.646378 6.180018 2.862187 2.969949 2.553726 9 N 2.567173 5.635011 5.382719 4.192955 5.145284 10 N 9.353320 11.743303 12.354608 11.737283 12.702327 11 C 6.847362 6.495167 4.322607 4.049416 3.206577 12 C 6.915329 6.811084 2.892417 4.277677 3.810844 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915574 16 C 3.529953 2.338312 3.595453 2.806035 3.125339 17 C 4.630918 1.341323 3.983327 4.131398 4.341502 18 C 5.560861 2.407732 3.567461 5.047874 5.299872 19 C 5.762688 3.569359 2.346562 4.838796 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000962 4.696145 2.898167 3.850846 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139340 6.694448 4.927459 5.886307 25 C 3.989182 7.168915 7.759406 6.383227 7.345736 26 C 4.701613 8.069786 9.094841 7.342859 8.292090 27 C 6.077725 9.154643 10.147693 8.678329 9.634429 28 C 6.764319 9.432953 10.042267 9.152675 10.117328 29 C 6.301566 8.687000 8.858997 8.413569 9.368921 30 C 4.985122 7.535826 7.637066 7.028445 7.982464 31 C 8.197998 10.696620 11.307990 10.583766 11.548715 32 H 7.359639 6.751387 5.281398 4.629674 3.694523 33 H 7.416769 7.309825 2.677516 4.962925 4.650997 34 H 2.934861 2.588973 4.471177 2.437633 2.760692 35 H 6.167519 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607772 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261957 6.109950 38 H 4.422997 8.097042 9.421672 7.191103 8.108109 39 H 6.776183 9.930836 11.161853 9.469990 10.413549 40 H 7.129303 9.154580 9.010581 9.037034 9.975298 41 H 4.921204 7.096696 6.714314 6.584917 7.511485 42 H 5.274712 6.512138 2.259936 3.356486 3.552072 43 H 4.719453 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232509 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896502 12.341246 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922478 3.706755 3.268940 3.606732 10.989351 16 C 5.563650 4.201028 4.199687 4.019380 11.130734 17 C 6.142130 5.139991 5.125372 4.814792 11.369267 18 C 6.390262 5.798586 5.483515 5.080212 11.231848 19 C 5.600092 5.264711 4.682388 5.041993 11.461944 20 C 4.699385 4.181917 3.470502 4.539570 11.508136 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631861 8.976232 8.576402 2.459623 5.388564 26 C 11.808859 10.034552 9.739294 3.741037 4.831527 27 C 13.044152 11.337005 10.975077 4.879660 3.508947 28 C 13.218376 11.684899 11.179539 5.072718 2.596034 29 C 12.188289 10.800514 10.192088 4.226243 3.509628 30 C 10.859829 9.426202 8.851232 2.840471 4.833159 31 C 14.580453 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895697 4.210876 4.476896 4.112620 11.214887 35 H 7.432483 6.882896 6.562954 5.482143 10.940673 36 H 6.022577 4.875166 4.031635 2.566613 9.718060 37 H 10.053613 8.029474 8.069644 3.351218 7.730197 38 H 11.847458 9.944737 9.784564 4.095372 5.635197 39 H 13.955353 12.176191 11.878814 5.845191 3.487826 40 H 12.509882 11.279376 10.571318 4.860795 3.489042 41 H 10.082460 8.799899 8.125092 2.466784 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126531 43 H 4.146898 2.792817 2.085987 5.114040 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124103 2.680859 1.558252 0.000000 16 C 5.044066 5.059065 3.892164 2.586814 1.482898 17 C 5.750028 5.746701 4.983454 3.820583 2.455484 18 C 6.301516 5.866991 5.296093 4.364250 2.818222 19 C 5.736770 4.917230 4.478467 3.862046 2.419303 20 C 4.803523 3.856163 3.151697 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032531 4.829448 4.728083 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284956 10.869577 8.487010 7.328479 7.192485 27 C 12.578097 12.062118 9.691741 8.580189 8.371467 28 C 12.888236 12.166322 9.869888 8.845985 8.515239 29 C 11.961651 11.098206 8.886975 7.934161 7.522602 30 C 10.595875 9.793549 7.559024 6.563241 6.187774 31 C 14.288076 13.505549 11.231972 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145190 5.494977 4.171292 2.767290 2.225221 35 H 7.367428 6.915519 6.323492 5.352824 3.797247 36 H 5.947503 4.884283 2.758835 2.182964 2.210341 37 H 9.279942 9.328794 7.024324 5.724130 5.842190 38 H 11.210744 10.982424 8.583654 7.380121 7.363773 39 H 13.430769 13.001973 10.606516 9.474504 9.311882 40 H 12.393077 11.380190 9.274812 8.418424 7.924797 41 H 9.920183 8.982579 6.848569 5.939011 5.479314 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091380 4.136462 4.653192 4.583653 3.877043 23 C 4.717547 5.571828 6.311926 6.615655 6.136516 24 C 4.830133 5.572414 6.004030 6.184095 5.776658 25 C 6.089662 6.658297 6.901683 7.105776 6.845825 26 C 7.166542 7.723485 8.080920 8.394255 8.152844 27 C 8.374521 8.828545 9.053147 9.367093 9.216990 28 C 8.649913 9.005302 9.004059 9.227827 9.162661 29 C 7.792787 8.121730 7.972631 8.082319 8.030879 30 C 6.479068 6.906823 6.853434 6.937769 6.789131 31 C 10.016979 10.301045 10.216693 10.444762 10.447314 32 H 5.567982 6.196295 6.874498 6.464338 5.641582 33 H 5.546614 6.151513 6.027424 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536922 6.333494 7.163364 7.574206 7.140090 38 H 7.219662 7.850984 8.391752 8.768870 8.464168 39 H 9.239465 9.694898 9.991717 10.363397 10.213691 40 H 8.287948 8.528807 8.198527 8.225819 8.250255 41 H 5.925472 6.327803 6.123333 6.072041 5.924725 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305181 7.330626 9.053268 9.468559 10.898855 33 H 5.003989 6.455422 8.789822 8.599759 9.773834 34 H 2.962807 3.063367 4.266271 4.680901 6.028096 35 H 4.866810 5.269604 6.682024 6.286938 6.999408 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471479 3.734006 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920911 13.241760 13.624805 12.751710 11.375614 33 H 11.052173 12.175079 12.160364 11.019382 9.770325 34 H 6.958698 8.237758 8.685525 7.971888 6.641754 35 H 8.126927 8.983025 8.853402 7.840499 6.847881 36 H 6.263553 7.328271 7.311896 6.226948 4.936426 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603068 9.718237 9.743307 8.659608 7.392046 43 H 8.494864 9.710498 9.964016 9.061187 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082515 5.538379 6.120267 0.000000 35 H 9.980197 7.909660 7.018554 4.186001 0.000000 36 H 8.631221 6.871821 4.861302 3.973705 5.112440 37 H 6.624395 9.746579 9.767510 4.957660 7.475119 38 H 4.586959 11.773169 11.262468 6.851252 8.501585 39 H 2.673584 14.054980 13.153417 9.021934 9.904670 40 H 2.673909 13.227818 11.204149 8.587551 8.001030 41 H 4.600791 10.747716 8.889140 6.239846 6.156431 42 H 11.051669 5.193964 2.567905 4.797550 6.237049 43 H 11.325499 4.806537 3.519907 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612546 2.250494 0.000000 39 H 8.327219 4.698249 2.460648 0.000000 40 H 6.549913 6.332833 4.958746 4.300927 0.000000 41 H 4.134334 4.786141 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830590 10.684812 8.928116 43 H 3.236238 6.968636 8.521809 10.577378 9.503006 41 42 43 41 H 0.000000 42 H 6.577484 0.000000 43 H 7.124361 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329677878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3155 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3423 2680. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000215 -0.000000958 2 9 -0.000000189 0.000001116 0.000000387 3 9 -0.000000194 0.000001435 0.000000696 4 8 -0.000000026 0.000000915 -0.000000902 5 1 -0.000000075 0.000001306 -0.000001041 6 7 -0.000000438 0.000002737 -0.000000375 7 7 -0.000000133 0.000002025 -0.000000732 8 7 -0.000000312 0.000001779 -0.000000383 9 7 0.000000100 -0.000000649 -0.000000063 10 7 0.000000520 -0.000003840 0.000000838 11 6 -0.000000335 0.000002623 -0.000000740 12 6 -0.000000338 0.000002153 -0.000000028 13 6 -0.000000143 0.000001152 -0.000000420 14 6 -0.000000021 0.000000930 -0.000000384 15 6 -0.000000187 0.000000703 0.000000175 16 6 -0.000000255 0.000000967 -0.000000003 17 6 -0.000000173 0.000001270 0.000000486 18 6 -0.000000328 0.000000870 0.000001131 19 6 -0.000000618 0.000001287 0.000001105 20 6 -0.000000229 0.000001054 0.000000797 21 6 -0.000000068 0.000000281 -0.000000040 22 6 0.000000052 -0.000000185 -0.000000176 23 6 0.000000276 -0.000000962 -0.000000795 24 6 0.000000239 -0.000001031 -0.000000341 25 6 0.000000263 -0.000001679 0.000000002 26 6 0.000000370 -0.000002132 -0.000000385 27 6 0.000000365 -0.000002871 -0.000000160 28 6 0.000000433 -0.000002849 0.000000297 29 6 0.000000411 -0.000002220 0.000000668 30 6 0.000000274 -0.000001836 0.000000470 31 6 0.000000322 -0.000003161 0.000001222 32 1 -0.000000337 0.000002895 -0.000000980 33 1 -0.000000384 0.000002173 0.000000255 34 1 -0.000000084 0.000000848 -0.000000375 35 1 -0.000000239 0.000000812 0.000001377 36 1 -0.000000049 0.000000199 0.000000221 37 1 0.000000336 -0.000001136 -0.000001097 38 1 0.000000392 -0.000002016 -0.000000775 39 1 0.000000464 -0.000003009 -0.000000285 40 1 0.000000275 -0.000002399 0.000001260 41 1 0.000000177 -0.000001454 0.000000781 42 1 -0.000000187 0.000001072 0.000000022 43 1 -0.000000074 0.000001042 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003840 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000077 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 53 119 121 151 DE= 3.59D-11 DEPred=-1.56D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00062 0.00223 0.00328 0.00619 0.00844 Eigenvalues --- 0.01156 0.01544 0.01618 0.01703 0.01783 Eigenvalues --- 0.01821 0.01915 0.01968 0.02033 0.02092 Eigenvalues --- 0.02112 0.02144 0.02155 0.02186 0.02192 Eigenvalues --- 0.02206 0.02206 0.02253 0.02268 0.02356 Eigenvalues --- 0.02495 0.02569 0.02581 0.02621 0.03004 Eigenvalues --- 0.03118 0.03599 0.04815 0.05305 0.05699 Eigenvalues --- 0.05894 0.06082 0.06795 0.07037 0.07486 Eigenvalues --- 0.07869 0.08096 0.09159 0.10510 0.12214 Eigenvalues --- 0.12973 0.14348 0.15487 0.15868 0.15938 Eigenvalues --- 0.15981 0.16002 0.16007 0.16030 0.16108 Eigenvalues --- 0.16480 0.17039 0.18390 0.19436 0.21173 Eigenvalues --- 0.21999 0.22211 0.22920 0.23116 0.23853 Eigenvalues --- 0.24024 0.24341 0.24436 0.24786 0.24985 Eigenvalues --- 0.25391 0.25658 0.26006 0.27666 0.28708 Eigenvalues --- 0.29643 0.30399 0.31200 0.31974 0.32577 Eigenvalues --- 0.33248 0.33453 0.34380 0.34709 0.34873 Eigenvalues --- 0.35121 0.35155 0.35322 0.35356 0.35420 Eigenvalues --- 0.35452 0.35521 0.35569 0.35809 0.35974 Eigenvalues --- 0.36125 0.36951 0.38928 0.40219 0.42293 Eigenvalues --- 0.42532 0.44167 0.45607 0.45984 0.46369 Eigenvalues --- 0.46858 0.47859 0.48368 0.49191 0.50232 Eigenvalues --- 0.50782 0.51615 0.51973 0.52128 0.53448 Eigenvalues --- 0.55084 0.55410 0.56815 0.59072 0.60570 Eigenvalues --- 0.64305 0.67327 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.38892751D-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: 0.23124 0.76876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.365364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612516 5.315353 7.281435 2 9 0 -1.115673 7.945774 3.831382 3 9 0 3.888847 9.618389 3.864482 4 8 0 3.105107 5.629126 4.901138 5 1 0 3.257157 5.388173 3.965632 6 7 0 5.277045 7.434529 0.956558 7 7 0 4.369509 6.034445 2.467807 8 7 0 4.958076 7.079235 3.088879 9 7 0 2.047215 7.544764 8.477738 10 7 0 -0.367764 9.397651 15.460551 11 6 0 4.583836 6.293999 1.190469 12 6 0 5.490516 7.902984 2.173886 13 6 0 4.934251 7.174478 4.540270 14 6 0 3.530668 6.931664 5.060430 15 6 0 2.415902 8.011401 4.920377 16 6 0 1.057803 7.521373 4.582112 17 6 0 0.114234 8.377762 4.147395 18 6 0 0.348394 9.808763 4.259110 19 6 0 1.637486 10.186830 4.203014 20 6 0 2.661767 9.350701 4.358442 21 6 0 3.062562 7.583972 6.292788 22 6 0 2.279413 6.924840 7.358520 23 6 0 0.980533 5.534056 8.859941 24 6 0 1.311190 6.769194 9.346580 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332403 6.522229 11.641472 27 6 0 -0.010193 7.052499 12.874992 28 6 0 0.268336 8.396473 13.151350 29 6 0 0.890109 9.200402 12.190026 30 6 0 1.227022 8.659676 10.958165 31 6 0 -0.084018 8.951166 14.430548 32 1 0 4.227291 5.638192 0.409536 33 1 0 6.007545 8.813882 2.438660 34 1 0 0.825973 6.470170 4.700513 35 1 0 -0.477052 10.446086 4.570790 36 1 0 3.689895 8.376076 6.689434 37 1 0 0.405224 4.750890 9.331433 38 1 0 0.122452 5.476888 11.442747 39 1 0 -0.487441 6.433551 13.626233 40 1 0 1.104064 10.240016 12.411361 41 1 0 1.708299 9.272539 10.205432 42 1 0 5.317383 8.152130 4.821914 43 1 0 5.576977 6.395830 4.960045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067641 4.278317 0.977931 0.000000 6 N 7.610765 7.028003 3.892604 4.851444 4.161976 7 N 5.593667 5.966551 3.876389 2.772020 1.974455 8 N 5.646377 6.180018 2.862187 2.969949 2.553725 9 N 2.567173 5.635005 5.382718 4.192955 5.145284 10 N 9.353321 11.743291 12.354605 11.737283 12.702328 11 C 6.847361 6.495166 4.322607 4.049415 3.206576 12 C 6.915329 6.811083 2.892417 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962613 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915574 16 C 3.529954 2.338313 3.595453 2.806035 3.125340 17 C 4.630919 1.341323 3.983327 4.131398 4.341503 18 C 5.560862 2.407731 3.567461 5.047874 5.299873 19 C 5.762689 3.569359 2.346562 4.838797 5.070186 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957925 7.077759 4.493882 5.399867 24 C 2.543478 6.139333 6.694447 4.927459 5.886307 25 C 3.989183 7.168905 7.759405 6.383228 7.345737 26 C 4.701613 8.069752 9.094838 7.342862 8.292092 27 C 6.077726 9.154611 10.147689 8.678331 9.634431 28 C 6.764320 9.432942 10.042265 9.152676 10.117328 29 C 6.301567 8.687011 8.858996 8.413567 9.368920 30 C 4.985123 7.535841 7.637066 7.028443 7.982462 31 C 8.197999 10.696608 11.307987 10.583767 11.548716 32 H 7.359637 6.751387 5.281398 4.629672 3.694521 33 H 7.416768 7.309824 2.677515 4.962925 4.650996 34 H 2.934861 2.588974 4.471177 2.437633 2.760692 35 H 6.167521 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607771 3.092455 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.096988 9.421669 7.191109 8.108113 39 H 6.776183 9.930790 11.161849 9.469994 10.413551 40 H 7.129304 9.154606 9.010581 9.037031 9.975296 41 H 4.921205 7.096734 6.714316 6.584912 7.511483 42 H 5.274712 6.512138 2.259935 3.356485 3.552071 43 H 4.719452 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142445 0.000000 10 N 15.687050 14.232508 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896504 12.341248 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922477 3.706755 3.268940 3.606730 10.989347 16 C 5.563649 4.201028 4.199686 4.019376 11.130728 17 C 6.142129 5.139991 5.125372 4.814787 11.369257 18 C 6.390261 5.798587 5.483515 5.080207 11.231837 19 C 5.600091 5.264711 4.682388 5.041989 11.461936 20 C 4.699384 4.181917 3.470502 4.539568 11.508131 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766165 24 C 9.303932 7.563775 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576402 2.459623 5.388564 26 C 11.808860 10.034554 9.739300 3.741039 4.831527 27 C 13.044153 11.337007 10.975082 4.879662 3.508948 28 C 13.218376 11.684899 11.179539 5.072718 2.596034 29 C 12.188286 10.800511 10.192084 4.226241 3.509628 30 C 10.859826 9.426200 8.851228 2.840469 4.833159 31 C 14.580452 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895696 4.210876 4.476896 4.112616 11.214882 35 H 7.432482 6.882896 6.562954 5.482138 10.940660 36 H 6.022577 4.875166 4.031635 2.566614 9.718060 37 H 10.053611 8.029472 8.069643 3.351218 7.730200 38 H 11.847462 9.944742 9.784574 4.095376 5.635197 39 H 13.955355 12.176195 11.878822 5.845193 3.487826 40 H 12.509878 11.279371 10.571311 4.860793 3.489042 41 H 10.082455 8.799894 8.125082 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126533 43 H 4.146898 2.792817 2.085987 5.114043 12.434287 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643449 4.124102 2.680859 1.558252 0.000000 16 C 5.044066 5.059064 3.892164 2.586815 1.482898 17 C 5.750028 5.746700 4.983453 3.820583 2.455483 18 C 6.301515 5.866990 5.296092 4.364250 2.818222 19 C 5.736770 4.917230 4.478467 3.862046 2.419304 20 C 4.803523 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378531 6.032533 4.829448 4.728081 25 C 10.201200 9.648700 7.309965 6.184378 5.971424 26 C 11.284956 10.869581 8.487020 7.328483 7.192477 27 C 12.578096 12.062122 9.691750 8.580192 8.371460 28 C 12.888235 12.166322 9.869890 8.845986 8.515235 29 C 11.961649 11.098202 8.886969 7.934158 7.522603 30 C 10.595873 9.793545 7.559018 6.563238 6.187777 31 C 14.288075 13.505549 11.231974 10.244191 9.878062 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145189 5.494976 4.171292 2.767290 2.225221 35 H 7.367427 6.915518 6.323492 5.352825 3.797247 36 H 5.947503 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210746 10.982433 8.583672 7.380128 7.363761 39 H 13.430769 13.001979 10.606529 9.474508 9.311872 40 H 12.393074 11.380183 9.274801 8.418420 7.924802 41 H 9.920180 8.982571 6.848554 5.939005 5.479323 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877042 23 C 4.717544 5.571825 6.311923 6.615653 6.136515 24 C 4.830128 5.572408 6.004025 6.184091 5.776656 25 C 6.089656 6.658289 6.901675 7.105770 6.845822 26 C 7.166524 7.723458 8.080893 8.394236 8.152834 27 C 8.374504 8.828520 9.053121 9.367075 9.216980 28 C 8.649907 9.005293 9.004049 9.227820 9.162657 29 C 7.792792 8.121738 7.972639 8.082325 8.030881 30 C 6.479076 6.906835 6.853447 6.937777 6.789135 31 C 10.016973 10.301036 10.216682 10.444754 10.447309 32 H 5.567981 6.196294 6.874498 6.464338 5.641582 33 H 5.546613 6.151511 6.027422 4.908701 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373179 3.697769 2.727721 37 H 5.536920 6.333493 7.163363 7.574206 7.140090 38 H 7.219634 7.850943 8.391712 8.768843 8.464155 39 H 9.239441 9.694862 9.991680 10.363372 10.213678 40 H 8.287961 8.528827 8.198549 8.225833 8.250262 41 H 5.925492 6.327834 6.123367 6.072065 5.924736 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127582 4.132146 3.772638 2.485600 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898854 33 H 5.003989 6.455422 8.789822 8.599760 9.773835 34 H 2.962806 3.063366 4.266268 4.680897 6.028091 35 H 4.866810 5.269602 6.682022 6.286932 6.999398 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896940 4.634909 3.406481 41 H 4.471473 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344297 43 H 3.083856 4.111746 6.089264 6.130092 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624803 12.751708 11.375612 33 H 11.052179 12.175084 12.160365 11.019377 9.770320 34 H 6.958680 8.237742 8.685519 7.971893 6.641761 35 H 8.126894 8.982993 8.853390 7.840511 6.847897 36 H 6.263559 7.328276 7.311896 6.226943 4.936419 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603080 9.718247 9.743309 8.659602 7.392039 43 H 8.494881 9.710513 9.964021 9.061179 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082509 5.538378 6.120266 0.000000 35 H 9.980184 7.909660 7.018552 4.186002 0.000000 36 H 8.631221 6.871821 4.861302 3.973705 5.112440 37 H 6.624398 9.746576 9.767509 4.957658 7.475118 38 H 4.586959 11.773167 11.262479 6.851224 8.501536 39 H 2.673585 14.054977 13.153426 9.021911 9.904625 40 H 2.673909 13.227816 11.204140 8.587563 8.001059 41 H 4.600792 10.747715 8.889130 6.239864 6.156473 42 H 11.051671 5.193964 2.567905 4.797550 6.237048 43 H 11.325503 4.806537 3.519907 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612557 2.250484 0.000000 39 H 8.327227 4.698246 2.460648 0.000000 40 H 6.549904 6.332838 4.958746 4.300927 0.000000 41 H 4.134321 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830609 10.684827 8.928103 43 H 3.236238 6.968636 8.521838 10.577401 9.502990 41 42 43 41 H 0.000000 42 H 6.577467 0.000000 43 H 7.124339 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331702836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000032 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2462. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2330 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2699 2499. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000159 -0.000000204 -0.000000947 2 9 -0.000000277 0.000001126 0.000000371 3 9 -0.000000424 0.000001368 0.000000783 4 8 -0.000000026 0.000000862 -0.000000934 5 1 -0.000000087 0.000001338 -0.000000960 6 7 -0.000000397 0.000002733 -0.000000248 7 7 -0.000000270 0.000001966 -0.000000860 8 7 -0.000000213 0.000001833 -0.000000420 9 7 0.000000103 -0.000000679 0.000000073 10 7 0.000000485 -0.000003793 0.000000990 11 6 -0.000000313 0.000002601 -0.000000716 12 6 -0.000000323 0.000002252 -0.000000161 13 6 -0.000000130 0.000001173 -0.000000317 14 6 -0.000000104 0.000000916 -0.000000397 15 6 -0.000000191 0.000000932 0.000000138 16 6 -0.000000076 0.000000926 0.000000086 17 6 -0.000000266 0.000000942 0.000000476 18 6 -0.000000308 0.000001147 0.000001055 19 6 -0.000000181 0.000001023 0.000001146 20 6 -0.000000265 0.000001161 0.000000687 21 6 -0.000000049 0.000000321 -0.000000064 22 6 0.000000083 -0.000000199 -0.000000365 23 6 0.000000254 -0.000000857 -0.000000772 24 6 0.000000197 -0.000001105 -0.000000252 25 6 0.000000282 -0.000001674 -0.000000048 26 6 0.000000423 -0.000002120 -0.000000370 27 6 0.000000441 -0.000002731 -0.000000059 28 6 0.000000386 -0.000002779 0.000000465 29 6 0.000000289 -0.000002289 0.000000729 30 6 0.000000198 -0.000001826 0.000000525 31 6 0.000000453 -0.000003353 0.000000713 32 1 -0.000000338 0.000002895 -0.000000962 33 1 -0.000000391 0.000002113 0.000000266 34 1 -0.000000095 0.000000884 -0.000000395 35 1 -0.000000372 0.000000872 0.000001429 36 1 -0.000000064 0.000000168 0.000000224 37 1 0.000000335 -0.000001130 -0.000001101 38 1 0.000000446 -0.000002048 -0.000000744 39 1 0.000000547 -0.000003026 -0.000000297 40 1 0.000000215 -0.000002412 0.000001212 41 1 0.000000113 -0.000001429 0.000000763 42 1 -0.000000180 0.000001069 0.000000013 43 1 -0.000000068 0.000001031 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003793 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000029 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 53 119 121 152 DE= -5.91D-12 DEPred=-4.37D-11 R= 1.35D-01 Trust test= 1.35D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00224 0.00337 0.00628 0.00845 Eigenvalues --- 0.01160 0.01544 0.01622 0.01706 0.01789 Eigenvalues --- 0.01822 0.01915 0.01969 0.02034 0.02093 Eigenvalues --- 0.02112 0.02144 0.02155 0.02187 0.02195 Eigenvalues --- 0.02206 0.02209 0.02253 0.02270 0.02357 Eigenvalues --- 0.02498 0.02573 0.02583 0.02623 0.03022 Eigenvalues --- 0.03124 0.03596 0.04844 0.05332 0.05717 Eigenvalues --- 0.05950 0.06084 0.06797 0.07065 0.07489 Eigenvalues --- 0.07875 0.08130 0.09165 0.10577 0.12313 Eigenvalues --- 0.12976 0.14352 0.15491 0.15866 0.15933 Eigenvalues --- 0.15980 0.16000 0.16006 0.16031 0.16109 Eigenvalues --- 0.16484 0.17050 0.18392 0.19467 0.21179 Eigenvalues --- 0.22000 0.22220 0.22912 0.23128 0.23856 Eigenvalues --- 0.24027 0.24344 0.24433 0.24790 0.24985 Eigenvalues --- 0.25394 0.25671 0.26046 0.27673 0.28748 Eigenvalues --- 0.29662 0.30549 0.31335 0.32021 0.32582 Eigenvalues --- 0.33307 0.33729 0.34382 0.34719 0.34894 Eigenvalues --- 0.35121 0.35193 0.35321 0.35357 0.35420 Eigenvalues --- 0.35453 0.35525 0.35579 0.35810 0.35979 Eigenvalues --- 0.36130 0.37153 0.38973 0.40219 0.42293 Eigenvalues --- 0.42531 0.44368 0.45633 0.46020 0.46374 Eigenvalues --- 0.46839 0.47898 0.48412 0.49276 0.50289 Eigenvalues --- 0.50748 0.51538 0.52007 0.52155 0.53522 Eigenvalues --- 0.55163 0.55504 0.56869 0.59159 0.60662 Eigenvalues --- 0.64313 0.67838 1.29923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.30964273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78302 0.21698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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2.64564 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 -0.00000 -0.00000 -0.00000 -0.12654 D76 3.00203 -0.00000 -0.00000 -0.00000 -0.00000 3.00203 D77 1.19189 0.00000 -0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 -0.00000 -0.00000 -0.00000 -1.96272 D79 -2.74184 0.00000 -0.00000 -0.00000 -0.00000 -2.74184 D80 0.38674 0.00000 -0.00000 -0.00000 -0.00000 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 -0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01776 0.00000 0.00001 0.00000 0.00001 -3.01776 D86 0.12473 0.00000 0.00001 -0.00000 0.00001 0.12474 D87 0.13193 0.00000 0.00001 -0.00000 0.00001 0.13194 D88 -3.00876 0.00000 0.00001 -0.00000 0.00001 -3.00875 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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=-2.696958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612511 5.315355 7.281433 2 9 0 -1.115673 7.945778 3.831379 3 9 0 3.888848 9.618388 3.864481 4 8 0 3.105105 5.629126 4.901138 5 1 0 3.257156 5.388173 3.965632 6 7 0 5.277048 7.434527 0.956559 7 7 0 4.369511 6.034443 2.467809 8 7 0 4.958077 7.079234 3.088880 9 7 0 2.047213 7.544765 8.477738 10 7 0 -0.367759 9.397648 15.460554 11 6 0 4.583839 6.293996 1.190470 12 6 0 5.490518 7.902982 2.173888 13 6 0 4.934250 7.174477 4.540271 14 6 0 3.530667 6.931665 5.060430 15 6 0 2.415902 8.011402 4.920376 16 6 0 1.057802 7.521375 4.582110 17 6 0 0.114234 8.377765 4.147392 18 6 0 0.348395 9.808766 4.259107 19 6 0 1.637488 10.186831 4.203011 20 6 0 2.661768 9.350701 4.358441 21 6 0 3.062560 7.583973 6.292787 22 6 0 2.279410 6.924841 7.358519 23 6 0 0.980528 5.534058 8.859940 24 6 0 1.311188 6.769195 9.346580 25 6 0 0.950140 7.317847 10.667414 26 6 0 0.332410 6.522226 11.641475 27 6 0 -0.010185 7.052495 12.874996 28 6 0 0.268338 8.396472 13.151351 29 6 0 0.890103 9.200403 12.190024 30 6 0 1.227015 8.659677 10.958163 31 6 0 -0.084015 8.951163 14.430550 32 1 0 4.227295 5.638189 0.409537 33 1 0 6.007547 8.813881 2.438662 34 1 0 0.825972 6.470172 4.700511 35 1 0 -0.477051 10.446089 4.570787 36 1 0 3.689893 8.376076 6.689434 37 1 0 0.405217 4.750893 9.331431 38 1 0 0.122465 5.476884 11.442752 39 1 0 -0.487426 6.433546 13.626240 40 1 0 1.104053 10.240018 12.411358 41 1 0 1.708286 9.272543 10.205428 42 1 0 5.317382 8.152129 4.821915 43 1 0 5.576975 6.395829 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067642 4.278316 0.977931 0.000000 6 N 7.610765 7.028005 3.892603 4.851444 4.161977 7 N 5.593667 5.966553 3.876389 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553726 9 N 2.567173 5.635008 5.382720 4.192955 5.145284 10 N 9.353321 11.743297 12.354608 11.737283 12.702328 11 C 6.847361 6.495169 4.322607 4.049415 3.206576 12 C 6.915328 6.811084 2.892416 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529953 2.338313 3.595452 2.806035 3.125340 17 C 4.630918 1.341323 3.983327 4.131399 4.341504 18 C 5.560861 2.407732 3.567461 5.047875 5.299873 19 C 5.762688 3.569359 2.346561 4.838796 5.070186 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957925 7.077760 4.493882 5.399867 24 C 2.543478 6.139335 6.694449 4.927459 5.886307 25 C 3.989183 7.168909 7.759407 6.383227 7.345736 26 C 4.701613 8.069761 9.094840 7.342861 8.292091 27 C 6.077725 9.154620 10.147692 8.678330 9.634430 28 C 6.764320 9.432947 10.042267 9.152675 10.117328 29 C 6.301567 8.687012 8.858999 8.413568 9.368920 30 C 4.985123 7.535841 7.637069 7.028444 7.982463 31 C 8.197999 10.696614 11.307991 10.583766 11.548716 32 H 7.359638 6.751390 5.281398 4.629673 3.694522 33 H 7.416768 7.309824 2.677513 4.962924 4.650996 34 H 2.934860 2.588974 4.471177 2.437633 2.760693 35 H 6.167519 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261956 6.109949 38 H 4.422997 8.097000 9.421671 7.191107 8.108111 39 H 6.776183 9.930802 11.161851 9.469993 10.413550 40 H 7.129304 9.154604 9.010584 9.037032 9.975297 41 H 4.921205 7.096729 6.714319 6.584913 7.511484 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719452 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232509 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454708 4.896503 12.341247 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922478 3.706756 3.268940 3.606731 10.989350 16 C 5.563650 4.201030 4.199687 4.019378 11.130731 17 C 6.142130 5.139994 5.125373 4.814789 11.369262 18 C 6.390263 5.798589 5.483516 5.080210 11.231844 19 C 5.600092 5.264713 4.682388 5.041991 11.461941 20 C 4.699385 4.181919 3.470502 4.539569 11.508135 21 C 5.779414 4.328929 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766165 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631860 8.976233 8.576402 2.459623 5.388564 26 C 11.808860 10.034554 9.739298 3.741038 4.831527 27 C 13.044153 11.337006 10.975081 4.879661 3.508948 28 C 13.218376 11.684900 11.179539 5.072718 2.596034 29 C 12.188287 10.800512 10.192085 4.226241 3.509628 30 C 10.859828 9.426201 8.851229 2.840470 4.833159 31 C 14.580453 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895696 4.210877 4.476897 4.112618 11.214885 35 H 7.432483 6.882899 6.562955 5.482140 10.940668 36 H 6.022577 4.875166 4.031635 2.566613 9.718060 37 H 10.053611 8.029473 8.069643 3.351218 7.730199 38 H 11.847461 9.944741 9.784571 4.095375 5.635197 39 H 13.955355 12.176194 11.878820 5.845192 3.487826 40 H 12.509880 11.279373 10.571313 4.860793 3.489042 41 H 10.082457 8.799896 8.125085 2.466780 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126532 43 H 4.146898 2.792817 2.085987 5.114041 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124102 2.680859 1.558252 0.000000 16 C 5.044067 5.059064 3.892164 2.586815 1.482898 17 C 5.750030 5.746700 4.983454 3.820583 2.455484 18 C 6.301517 5.866991 5.296093 4.364250 2.818222 19 C 5.736772 4.917230 4.478466 3.862046 2.419303 20 C 4.803524 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081318 4.784641 4.870082 24 C 8.801033 8.378531 6.032532 4.829448 4.728082 25 C 10.201201 9.648699 7.309964 6.184378 5.971426 26 C 11.284956 10.869580 8.487017 7.328482 7.192479 27 C 12.578097 12.062121 9.691747 8.580191 8.371462 28 C 12.888236 12.166322 9.869889 8.845986 8.515237 29 C 11.961651 11.098203 8.886970 7.934159 7.522605 30 C 10.595874 9.793546 7.559019 6.563239 6.187778 31 C 14.288076 13.505550 11.231973 10.244191 9.878064 32 H 1.080307 3.136552 4.463511 4.877414 5.409339 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145191 5.494976 4.171292 2.767290 2.225221 35 H 7.367430 6.915518 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210745 10.982430 8.583667 7.380126 7.363764 39 H 13.430769 13.001977 10.606525 9.474507 9.311875 40 H 12.393076 11.380185 9.274803 8.418421 7.924803 41 H 9.920182 8.982573 6.848557 5.939006 5.479323 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653192 4.583652 3.877043 23 C 4.717545 5.571826 6.311924 6.615654 6.136516 24 C 4.830130 5.572410 6.004027 6.184093 5.776657 25 C 6.089659 6.658292 6.901679 7.105773 6.845824 26 C 7.166529 7.723465 8.080901 8.394242 8.152838 27 C 8.374509 8.828528 9.053129 9.367081 9.216984 28 C 8.649910 9.005298 9.004054 9.227825 9.162660 29 C 7.792793 8.121739 7.972641 8.082327 8.030883 30 C 6.479076 6.906835 6.853447 6.937778 6.789136 31 C 10.016977 10.301041 10.216688 10.444760 10.447313 32 H 5.567983 6.196298 6.874501 6.464340 5.641583 33 H 5.546613 6.151511 6.027422 4.908700 3.894607 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373179 3.697769 2.727722 37 H 5.536920 6.333493 7.163364 7.574206 7.140090 38 H 7.219640 7.850952 8.391722 8.768850 8.464158 39 H 9.239447 9.694872 9.991691 10.363380 10.213682 40 H 8.287961 8.528826 8.198548 8.225834 8.250263 41 H 5.925490 6.327830 6.123363 6.072063 5.924736 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518315 4.953759 3.764739 2.421975 30 C 5.127582 4.132147 3.772638 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330626 9.053267 9.468558 10.898855 33 H 5.003989 6.455421 8.789821 8.599759 9.773834 34 H 2.962806 3.063366 4.266268 4.680898 6.028093 35 H 4.866810 5.269602 6.682022 6.286934 6.999402 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293339 4.840449 2.722216 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951779 6.156545 5.896940 4.634909 3.406481 41 H 4.471475 3.734003 4.039337 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199572 7.344296 43 H 3.083856 4.111746 6.089264 6.130090 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920909 13.241758 13.624804 12.751710 11.375614 33 H 11.052177 12.175083 12.160364 11.019378 9.770321 34 H 6.958685 8.237746 8.685522 7.971894 6.641761 35 H 8.126903 8.983003 8.853396 7.840512 6.847896 36 H 6.263558 7.328275 7.311896 6.226944 4.936421 37 H 2.911911 4.245796 5.282118 5.310821 4.312796 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603077 9.718245 9.743308 8.659602 7.392040 43 H 8.494876 9.710508 9.964018 9.061179 7.747552 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082513 5.538380 6.120265 0.000000 35 H 9.980191 7.909663 7.018551 4.186002 0.000000 36 H 8.631221 6.871822 4.861302 3.973705 5.112440 37 H 6.624397 9.746577 9.767509 4.957658 7.475118 38 H 4.586959 11.773167 11.262476 6.851230 8.501548 39 H 2.673585 14.054978 13.153424 9.021917 9.904637 40 H 2.673909 13.227819 11.204142 8.587563 8.001057 41 H 4.600792 10.747717 8.889132 6.239862 6.156467 42 H 11.051670 5.193964 2.567905 4.797550 6.237048 43 H 11.325500 4.806537 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612555 2.250486 0.000000 39 H 8.327226 4.698246 2.460648 0.000000 40 H 6.549906 6.332837 4.958746 4.300927 0.000000 41 H 4.134324 4.786145 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830605 10.684824 8.928106 43 H 3.236238 6.968636 8.521830 10.577394 9.502992 41 42 43 41 H 0.000000 42 H 6.577470 0.000000 43 H 7.124343 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330418398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000009 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2868 1787. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3400 2642. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000165 -0.000000229 -0.000000940 2 9 -0.000000337 0.000001119 0.000000351 3 9 -0.000000495 0.000001366 0.000000811 4 8 -0.000000001 0.000000888 -0.000000931 5 1 -0.000000092 0.000001334 -0.000000984 6 7 -0.000000433 0.000002727 -0.000000217 7 7 -0.000000273 0.000001933 -0.000000877 8 7 -0.000000201 0.000001831 -0.000000374 9 7 0.000000019 -0.000000669 0.000000094 10 7 0.000000465 -0.000003773 0.000000968 11 6 -0.000000313 0.000002644 -0.000000719 12 6 -0.000000297 0.000002226 -0.000000218 13 6 -0.000000151 0.000001178 -0.000000287 14 6 -0.000000138 0.000000884 -0.000000400 15 6 -0.000000198 0.000001044 0.000000078 16 6 0.000000017 0.000000878 0.000000134 17 6 -0.000000276 0.000000873 0.000000515 18 6 -0.000000270 0.000001189 0.000001037 19 6 -0.000000057 0.000001024 0.000001157 20 6 -0.000000294 0.000001129 0.000000649 21 6 -0.000000029 0.000000328 -0.000000079 22 6 0.000000120 -0.000000224 -0.000000356 23 6 0.000000289 -0.000000827 -0.000000756 24 6 0.000000191 -0.000001086 -0.000000242 25 6 0.000000293 -0.000001668 -0.000000047 26 6 0.000000413 -0.000002068 -0.000000449 27 6 0.000000374 -0.000002783 -0.000000115 28 6 0.000000394 -0.000002764 0.000000458 29 6 0.000000370 -0.000002280 0.000000700 30 6 0.000000237 -0.000001918 0.000000519 31 6 0.000000442 -0.000003340 0.000000813 32 1 -0.000000349 0.000002910 -0.000000960 33 1 -0.000000389 0.000002117 0.000000268 34 1 -0.000000109 0.000000895 -0.000000401 35 1 -0.000000422 0.000000895 0.000001440 36 1 -0.000000072 0.000000166 0.000000235 37 1 0.000000343 -0.000001136 -0.000001104 38 1 0.000000401 -0.000002037 -0.000000753 39 1 0.000000489 -0.000003012 -0.000000298 40 1 0.000000253 -0.000002414 0.000001241 41 1 0.000000157 -0.000001440 0.000000789 42 1 -0.000000180 0.000001069 0.000000008 43 1 -0.000000056 0.000001020 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003773 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 0.000000265 RMS 0.000000057 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 119 121 153 DE= 6.37D-12 DEPred=-2.70D-12 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00045 0.00224 0.00332 0.00624 0.00846 Eigenvalues --- 0.01103 0.01537 0.01619 0.01696 0.01751 Eigenvalues --- 0.01822 0.01914 0.01968 0.02034 0.02094 Eigenvalues --- 0.02112 0.02144 0.02154 0.02171 0.02187 Eigenvalues --- 0.02201 0.02206 0.02252 0.02270 0.02354 Eigenvalues --- 0.02499 0.02566 0.02574 0.02621 0.02929 Eigenvalues --- 0.03089 0.03590 0.04817 0.05291 0.05701 Eigenvalues --- 0.05959 0.06094 0.06797 0.07066 0.07492 Eigenvalues --- 0.07874 0.08139 0.09160 0.10531 0.12232 Eigenvalues --- 0.12975 0.14365 0.15498 0.15845 0.15909 Eigenvalues --- 0.15974 0.15996 0.16005 0.16030 0.16096 Eigenvalues --- 0.16482 0.16952 0.18390 0.19330 0.21175 Eigenvalues --- 0.22002 0.22183 0.22871 0.23145 0.23839 Eigenvalues --- 0.24032 0.24345 0.24395 0.24790 0.24984 Eigenvalues --- 0.25371 0.25560 0.25997 0.27521 0.28609 Eigenvalues --- 0.29463 0.30576 0.31142 0.31867 0.32583 Eigenvalues --- 0.33250 0.33774 0.34355 0.34716 0.34899 Eigenvalues --- 0.35119 0.35196 0.35324 0.35359 0.35418 Eigenvalues --- 0.35453 0.35536 0.35572 0.35815 0.35978 Eigenvalues --- 0.36123 0.37424 0.38800 0.40219 0.42286 Eigenvalues --- 0.42527 0.44310 0.45637 0.46057 0.46363 Eigenvalues --- 0.46857 0.47560 0.48410 0.48952 0.50258 Eigenvalues --- 0.50537 0.51438 0.52016 0.52113 0.53666 Eigenvalues --- 0.54995 0.55465 0.56841 0.59030 0.60757 Eigenvalues --- 0.64308 0.68409 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.40740894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27212 0.72788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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1.87039 A3 1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 -0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.561884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612518 5.315353 7.281435 2 9 0 -1.115673 7.945776 3.831386 3 9 0 3.888847 9.618387 3.864479 4 8 0 3.105106 5.629126 4.901138 5 1 0 3.257155 5.388173 3.965632 6 7 0 5.277046 7.434528 0.956557 7 7 0 4.369506 6.034446 2.467807 8 7 0 4.958076 7.079235 3.088878 9 7 0 2.047215 7.544765 8.477738 10 7 0 -0.367767 9.397651 15.460550 11 6 0 4.583833 6.294000 1.190468 12 6 0 5.490518 7.902983 2.173886 13 6 0 4.934251 7.174477 4.540269 14 6 0 3.530668 6.931664 5.060430 15 6 0 2.415903 8.011402 4.920377 16 6 0 1.057803 7.521374 4.582113 17 6 0 0.114234 8.377764 4.147396 18 6 0 0.348395 9.808765 4.259110 19 6 0 1.637488 10.186830 4.203012 20 6 0 2.661768 9.350700 4.358441 21 6 0 3.062563 7.583972 6.292788 22 6 0 2.279414 6.924840 7.358520 23 6 0 0.980535 5.534056 8.859942 24 6 0 1.311191 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332406 6.522228 11.641473 27 6 0 -0.010191 7.052497 12.874993 28 6 0 0.268335 8.396473 13.151349 29 6 0 0.890105 9.200403 12.190024 30 6 0 1.227018 8.659676 10.958164 31 6 0 -0.084021 8.951165 14.430547 32 1 0 4.227287 5.638194 0.409535 33 1 0 6.007549 8.813879 2.438660 34 1 0 0.825973 6.470172 4.700516 35 1 0 -0.477050 10.446088 4.570791 36 1 0 3.689896 8.376075 6.689434 37 1 0 0.405226 4.750890 9.331433 38 1 0 0.122458 5.476886 11.442748 39 1 0 -0.487437 6.433549 13.626235 40 1 0 1.104057 10.240017 12.411359 41 1 0 1.708294 9.272541 10.205431 42 1 0 5.317384 8.152129 4.821913 43 1 0 5.576976 6.395829 4.960044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827028 4.932162 4.195607 0.000000 5 H 3.701984 5.067641 4.278315 0.977931 0.000000 6 N 7.610765 7.028006 3.892602 4.851445 4.161977 7 N 5.593666 5.966550 3.876386 2.772020 1.974455 8 N 5.646377 6.180020 2.862185 2.969949 2.553726 9 N 2.567173 5.635004 5.382720 4.192955 5.145284 10 N 9.353321 11.743286 12.354608 11.737283 12.702327 11 C 6.847360 6.495167 4.322603 4.049415 3.206576 12 C 6.915329 6.811087 2.892416 4.277677 3.810844 13 C 4.690868 6.139952 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915574 16 C 3.529954 2.338313 3.595452 2.806035 3.125339 17 C 4.630919 1.341323 3.983327 4.131399 4.341502 18 C 5.560864 2.407732 3.567461 5.047875 5.299872 19 C 5.762690 3.569359 2.346561 4.838796 5.070185 20 C 5.092038 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000960 4.696146 2.898166 3.850846 23 C 1.714327 5.957924 7.077760 4.493881 5.399866 24 C 2.543478 6.139331 6.694449 4.927459 5.886307 25 C 3.989183 7.168902 7.759407 6.383227 7.345736 26 C 4.701613 8.069751 9.094839 7.342861 8.292091 27 C 6.077725 9.154609 10.147691 8.678331 9.634430 28 C 6.764320 9.432938 10.042267 9.152675 10.117328 29 C 6.301567 8.687006 8.858999 8.413567 9.368920 30 C 4.985123 7.535836 7.637069 7.028444 7.982462 31 C 8.197999 10.696604 11.307991 10.583767 11.548715 32 H 7.359637 6.751387 5.281394 4.629673 3.694522 33 H 7.416769 7.309828 2.677516 4.962925 4.650997 34 H 2.934860 2.588974 4.471177 2.437634 2.760692 35 H 6.167523 2.684422 4.499447 6.011997 6.316091 36 H 3.746196 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261955 6.109948 38 H 4.422997 8.096988 9.421671 7.191108 8.108111 39 H 6.776183 9.930789 11.161851 9.469993 10.413550 40 H 7.129304 9.154599 9.010584 9.037032 9.975296 41 H 4.921205 7.096728 6.714319 6.584913 7.511483 42 H 5.274711 6.512139 2.259936 3.356486 3.552072 43 H 4.719450 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142446 0.000000 10 N 15.687051 14.232508 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191885 14.597568 13 C 3.609449 2.431812 1.454708 4.896504 12.341250 14 C 4.488260 2.868858 2.438500 3.775516 11.377232 15 C 4.922478 3.706754 3.268940 3.606730 10.989347 16 C 5.563651 4.201027 4.199687 4.019375 11.130726 17 C 6.142131 5.139990 5.125372 4.814786 11.369254 18 C 6.390262 5.798585 5.483515 5.080208 11.231837 19 C 5.600091 5.264708 4.682387 5.041990 11.461937 20 C 4.699384 4.181915 3.470501 4.539569 11.508132 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392621 5.042708 1.300335 8.874979 23 C 9.194307 7.252235 7.177296 2.307994 7.766165 24 C 9.303933 7.563774 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576402 2.459623 5.388564 26 C 11.808860 10.034553 9.739299 3.741039 4.831527 27 C 13.044153 11.337006 10.975082 4.879662 3.508948 28 C 13.218376 11.684899 11.179540 5.072718 2.596034 29 C 12.188287 10.800511 10.192085 4.226241 3.509628 30 C 10.859828 9.426200 8.851229 2.840469 4.833159 31 C 14.580454 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332487 14.510516 34 H 5.895698 4.210876 4.476897 4.112614 11.214878 35 H 7.432483 6.882895 6.562954 5.482138 10.940659 36 H 6.022577 4.875165 4.031635 2.566614 9.718062 37 H 10.053611 8.029471 8.069643 3.351218 7.730199 38 H 11.847461 9.944741 9.784573 4.095375 5.635197 39 H 13.955355 12.176194 11.878821 5.845193 3.487826 40 H 12.509880 11.279372 10.571313 4.860793 3.489042 41 H 10.082457 8.799894 8.125084 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126535 43 H 4.146898 2.792818 2.085987 5.114043 12.434289 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124103 2.680859 1.558252 0.000000 16 C 5.044066 5.059066 3.892164 2.586815 1.482898 17 C 5.750028 5.746703 4.983454 3.820583 2.455484 18 C 6.301514 5.866992 5.296093 4.364250 2.818222 19 C 5.736767 4.917230 4.478466 3.862046 2.419303 20 C 4.803520 3.856163 3.151696 2.664491 1.473072 21 C 5.478317 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507767 8.405659 6.081318 4.784640 4.870082 24 C 8.801033 8.378532 6.032533 4.829448 4.728081 25 C 10.201200 9.648701 7.309965 6.184378 5.971424 26 C 11.284956 10.869582 8.487020 7.328482 7.192477 27 C 12.578096 12.062123 9.691750 8.580191 8.371460 28 C 12.888235 12.166324 9.869891 8.845986 8.515235 29 C 11.961649 11.098204 8.886971 7.934159 7.522603 30 C 10.595873 9.793547 7.559019 6.563239 6.187777 31 C 14.288075 13.505551 11.231976 10.244192 9.878062 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068335 4.438785 34 H 5.145191 5.494979 4.171292 2.767290 2.225221 35 H 7.367426 6.915520 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758835 2.182964 2.210341 37 H 9.279939 9.328793 7.024322 5.724128 5.842190 38 H 11.210745 10.982432 8.583670 7.380127 7.363762 39 H 13.430769 13.001979 10.606528 9.474508 9.311872 40 H 12.393075 11.380186 9.274804 8.418421 7.924801 41 H 9.920181 8.982573 6.848557 5.939006 5.479322 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056137 3.629444 2.650219 22 C 3.091378 4.136460 4.653192 4.583653 3.877043 23 C 4.717544 5.571825 6.311924 6.615654 6.136516 24 C 4.830127 5.572407 6.004025 6.184092 5.776657 25 C 6.089655 6.658287 6.901675 7.105772 6.845823 26 C 7.166523 7.723457 8.080895 8.394238 8.152836 27 C 8.374503 8.828519 9.053123 9.367077 9.216982 28 C 8.649905 9.005291 9.004049 9.227821 9.162658 29 C 7.792790 8.121735 7.972638 8.082325 8.030882 30 C 6.479073 6.906832 6.853445 6.937778 6.789136 31 C 10.016971 10.301033 10.216682 10.444756 10.447311 32 H 5.567981 6.196294 6.874496 6.464334 5.641579 33 H 5.546617 6.151515 6.027426 4.908703 3.894610 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727722 37 H 5.536920 6.333493 7.163365 7.574207 7.140090 38 H 7.219634 7.850944 8.391715 8.768846 8.464156 39 H 9.239440 9.694862 9.991682 10.363375 10.213680 40 H 8.287958 8.528823 8.198547 8.225833 8.250263 41 H 5.925489 6.327830 6.123364 6.072064 5.924737 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022163 2.507098 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518315 4.953760 3.764739 2.421975 30 C 5.127582 4.132146 3.772638 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305180 7.330625 9.053266 9.468557 10.898853 33 H 5.003990 6.455423 8.789822 8.599761 9.773836 34 H 2.962806 3.063364 4.266266 4.680894 6.028088 35 H 4.866810 5.269603 6.682023 6.286933 6.999398 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293339 4.840450 2.722215 2.734422 2.162253 39 H 8.228330 6.868848 5.067700 4.654370 3.406352 40 H 6.951779 6.156545 5.896940 4.634909 3.406481 41 H 4.471474 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199573 7.344298 43 H 3.083856 4.111746 6.089263 6.130092 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920908 13.241756 13.624802 12.751708 11.375612 33 H 11.052180 12.175086 12.160367 11.019380 9.770323 34 H 6.958678 8.237739 8.685516 7.971889 6.641757 35 H 8.126896 8.982994 8.853389 7.840508 6.847894 36 H 6.263560 7.328277 7.311898 6.226945 4.936421 37 H 2.911911 4.245796 5.282118 5.310821 4.312796 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603079 9.718247 9.743311 8.659604 7.392041 43 H 8.494880 9.710513 9.964022 9.061182 7.747553 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082506 5.538379 6.120269 0.000000 35 H 9.980183 7.909658 7.018555 4.186002 0.000000 36 H 8.631223 6.871821 4.861303 3.973704 5.112440 37 H 6.624397 9.746575 9.767509 4.957657 7.475120 38 H 4.586959 11.773166 11.262479 6.851223 8.501539 39 H 2.673585 14.054976 13.153427 9.021909 9.904627 40 H 2.673909 13.227816 11.204144 8.587559 8.001054 41 H 4.600792 10.747715 8.889133 6.239860 6.156469 42 H 11.051673 5.193964 2.567905 4.797551 6.237049 43 H 11.325505 4.806538 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612557 2.250484 0.000000 39 H 8.327228 4.698245 2.460648 0.000000 40 H 6.549906 6.332837 4.958746 4.300927 0.000000 41 H 4.134323 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830608 10.684827 8.928106 43 H 3.236238 6.968635 8.521836 10.577400 9.502993 41 42 43 41 H 0.000000 42 H 6.577470 0.000000 43 H 7.124342 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332049915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000009 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2156 427. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000138 -0.000000177 -0.000000909 2 9 -0.000000184 0.000001139 0.000000389 3 9 -0.000000270 0.000001414 0.000000740 4 8 -0.000000026 0.000000907 -0.000000891 5 1 -0.000000073 0.000001324 -0.000001022 6 7 -0.000000392 0.000002738 -0.000000322 7 7 -0.000000188 0.000002050 -0.000000812 8 7 -0.000000244 0.000001796 -0.000000415 9 7 0.000000166 -0.000000669 -0.000000071 10 7 0.000000506 -0.000003810 0.000000958 11 6 -0.000000305 0.000002562 -0.000000708 12 6 -0.000000395 0.000002193 -0.000000073 13 6 -0.000000140 0.000001159 -0.000000399 14 6 -0.000000082 0.000000869 -0.000000381 15 6 -0.000000149 0.000000814 0.000000181 16 6 -0.000000229 0.000000968 0.000000020 17 6 -0.000000208 0.000001124 0.000000461 18 6 -0.000000312 0.000000979 0.000001122 19 6 -0.000000507 0.000001180 0.000001133 20 6 -0.000000236 0.000001096 0.000000740 21 6 -0.000000060 0.000000300 -0.000000026 22 6 0.000000055 -0.000000161 -0.000000275 23 6 0.000000229 -0.000000957 -0.000000832 24 6 0.000000238 -0.000001097 -0.000000319 25 6 0.000000273 -0.000001675 -0.000000030 26 6 0.000000367 -0.000002160 -0.000000260 27 6 0.000000482 -0.000002565 -0.000000030 28 6 0.000000379 -0.000002763 0.000000525 29 6 0.000000206 -0.000002381 0.000000875 30 6 0.000000210 -0.000001719 0.000000542 31 6 0.000000477 -0.000003408 0.000000579 32 1 -0.000000335 0.000002893 -0.000000986 33 1 -0.000000386 0.000002147 0.000000258 34 1 -0.000000090 0.000000860 -0.000000386 35 1 -0.000000284 0.000000822 0.000001380 36 1 -0.000000058 0.000000186 0.000000229 37 1 0.000000324 -0.000001142 -0.000001088 38 1 0.000000444 -0.000002068 -0.000000766 39 1 0.000000556 -0.000003025 -0.000000331 40 1 0.000000226 -0.000002431 0.000001189 41 1 0.000000131 -0.000001429 0.000000729 42 1 -0.000000180 0.000001081 0.000000022 43 1 -0.000000077 0.000001037 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 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 119 121 154 DE= 1.91D-11 DEPred=-5.56D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00061 0.00224 0.00331 0.00637 0.00846 Eigenvalues --- 0.01138 0.01543 0.01621 0.01706 0.01776 Eigenvalues --- 0.01822 0.01914 0.01969 0.02035 0.02093 Eigenvalues --- 0.02112 0.02144 0.02155 0.02186 0.02194 Eigenvalues --- 0.02206 0.02207 0.02252 0.02271 0.02357 Eigenvalues --- 0.02498 0.02573 0.02575 0.02621 0.03004 Eigenvalues --- 0.03111 0.03590 0.04863 0.05329 0.05711 Eigenvalues --- 0.05966 0.06087 0.06797 0.07098 0.07491 Eigenvalues --- 0.07875 0.08152 0.09167 0.10556 0.12311 Eigenvalues --- 0.12977 0.14355 0.15502 0.15856 0.15918 Eigenvalues --- 0.15976 0.15998 0.16006 0.16030 0.16103 Eigenvalues --- 0.16482 0.17007 0.18395 0.19423 0.21180 Eigenvalues --- 0.22001 0.22208 0.22889 0.23151 0.23845 Eigenvalues --- 0.24032 0.24344 0.24409 0.24791 0.24985 Eigenvalues --- 0.25389 0.25637 0.26038 0.27631 0.28713 Eigenvalues --- 0.29592 0.30634 0.31342 0.31968 0.32584 Eigenvalues --- 0.33295 0.34073 0.34358 0.34716 0.34920 Eigenvalues --- 0.35120 0.35240 0.35325 0.35360 0.35419 Eigenvalues --- 0.35453 0.35531 0.35592 0.35815 0.35980 Eigenvalues --- 0.36130 0.37671 0.38799 0.40220 0.42296 Eigenvalues --- 0.42530 0.44617 0.45640 0.46073 0.46372 Eigenvalues --- 0.46832 0.47799 0.48498 0.49175 0.50303 Eigenvalues --- 0.50531 0.51415 0.52010 0.52143 0.53529 Eigenvalues --- 0.55104 0.55484 0.56906 0.59121 0.60799 Eigenvalues --- 0.64309 0.68643 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.55710608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76175 0.23825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 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3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 -0.00000 -0.00000 -0.00001 -0.12655 D76 3.00203 -0.00000 -0.00000 -0.00000 -0.00001 3.00203 D77 1.19189 0.00000 -0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 -0.00000 -0.00000 -0.00001 -1.96272 D79 -2.74183 0.00000 -0.00000 -0.00000 -0.00000 -2.74184 D80 0.38674 -0.00000 -0.00000 -0.00000 -0.00000 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01776 0.00000 0.00000 -0.00000 0.00000 -3.01776 D86 0.12473 0.00000 0.00000 -0.00000 0.00000 0.12473 D87 0.13194 0.00000 0.00000 -0.00000 0.00000 0.13194 D88 -3.00876 0.00000 0.00000 -0.00000 0.00000 -3.00876 D89 -3.13357 -0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.835939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612508 5.315357 7.281432 2 9 0 -1.115674 7.945774 3.831374 3 9 0 3.888845 9.618390 3.864480 4 8 0 3.105105 5.629127 4.901139 5 1 0 3.257158 5.388173 3.965634 6 7 0 5.277050 7.434526 0.956560 7 7 0 4.369516 6.034441 2.467811 8 7 0 4.958078 7.079235 3.088882 9 7 0 2.047212 7.544766 8.477738 10 7 0 -0.367752 9.397646 15.460558 11 6 0 4.583845 6.293993 1.190472 12 6 0 5.490517 7.902984 2.173889 13 6 0 4.934250 7.174480 4.540272 14 6 0 3.530666 6.931666 5.060430 15 6 0 2.415900 8.011403 4.920374 16 6 0 1.057801 7.521374 4.582107 17 6 0 0.114233 8.377763 4.147388 18 6 0 0.348392 9.808764 4.259103 19 6 0 1.637485 10.186830 4.203008 20 6 0 2.661765 9.350701 4.358439 21 6 0 3.062557 7.583975 6.292787 22 6 0 2.279408 6.924843 7.358518 23 6 0 0.980526 5.534059 8.859939 24 6 0 1.311186 6.769196 9.346580 25 6 0 0.950140 7.317847 10.667414 26 6 0 0.332405 6.522228 11.641473 27 6 0 -0.010188 7.052496 12.874995 28 6 0 0.268342 8.396471 13.151353 29 6 0 0.890111 9.200401 12.190029 30 6 0 1.227021 8.659676 10.958167 31 6 0 -0.084010 8.951162 14.430553 32 1 0 4.227304 5.638183 0.409540 33 1 0 6.007541 8.813885 2.438662 34 1 0 0.825971 6.470171 4.700508 35 1 0 -0.477054 10.446087 4.570782 36 1 0 3.689889 8.376079 6.689434 37 1 0 0.405215 4.750894 9.331430 38 1 0 0.122454 5.476887 11.442748 39 1 0 -0.487433 6.433548 13.626237 40 1 0 1.104066 10.240014 12.411364 41 1 0 1.708296 9.272541 10.205433 42 1 0 5.317380 8.152133 4.821916 43 1 0 5.576974 6.395833 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892604 4.851444 4.161976 7 N 5.593668 5.966558 3.876392 2.772021 1.974456 8 N 5.646378 6.180020 2.862188 2.969949 2.553725 9 N 2.567173 5.635011 5.382720 4.192955 5.145284 10 N 9.353321 11.743306 12.354609 11.737282 12.702328 11 C 6.847362 6.495172 4.322610 4.049415 3.206576 12 C 6.915328 6.811082 2.892415 4.277675 3.810842 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915576 16 C 3.529952 2.338313 3.595452 2.806035 3.125342 17 C 4.630916 1.341323 3.983327 4.131399 4.341505 18 C 5.560860 2.407732 3.567461 5.047875 5.299875 19 C 5.762687 3.569359 2.346561 4.838796 5.070187 20 C 5.092036 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000962 4.696146 2.898166 3.850846 23 C 1.714327 5.957926 7.077760 4.493882 5.399867 24 C 2.543478 6.139339 6.694449 4.927459 5.886307 25 C 3.989183 7.168914 7.759407 6.383227 7.345737 26 C 4.701613 8.069763 9.094840 7.342861 8.292092 27 C 6.077725 9.154623 10.147692 8.678330 9.634430 28 C 6.764320 9.432955 10.042268 9.152675 10.117328 29 C 6.301567 8.687023 8.859000 8.413567 9.368920 30 C 4.985123 7.535851 7.637070 7.028443 7.982463 31 C 8.197998 10.696622 11.307991 10.583766 11.548715 32 H 7.359638 6.751395 5.281402 4.629673 3.694522 33 H 7.416767 7.309819 2.677509 4.962923 4.650995 34 H 2.934859 2.588974 4.471176 2.437633 2.760694 35 H 6.167518 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607772 3.092456 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.096998 9.421671 7.191108 8.108112 39 H 6.776183 9.930803 11.161852 9.469993 10.413551 40 H 7.129304 9.154617 9.010585 9.037031 9.975297 41 H 4.921205 7.096742 6.714320 6.584913 7.511484 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719453 6.961879 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142445 0.000000 10 N 15.687051 14.232510 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609450 2.431812 1.454708 4.896502 12.341245 14 C 4.488259 2.868860 2.438500 3.775516 11.377231 15 C 4.922478 3.706759 3.268941 3.606732 10.989352 16 C 5.563650 4.201033 4.199687 4.019380 11.130736 17 C 6.142130 5.139998 5.125373 4.814792 11.369269 18 C 6.390263 5.798593 5.483516 5.080212 11.231851 19 C 5.600092 5.264717 4.682389 5.041993 11.461946 20 C 4.699385 4.181922 3.470503 4.539571 11.508137 21 C 5.779414 4.328930 3.756697 2.409663 9.955122 22 C 7.087362 5.392624 5.042708 1.300335 8.874979 23 C 9.194307 7.252237 7.177297 2.307994 7.766165 24 C 9.303933 7.563776 7.249464 1.377726 6.863549 25 C 10.631860 8.976234 8.576402 2.459623 5.388564 26 C 11.808860 10.034555 9.739299 3.741039 4.831527 27 C 13.044153 11.337007 10.975081 4.879662 3.508947 28 C 13.218376 11.684901 11.179538 5.072717 2.596034 29 C 12.188287 10.800513 10.192084 4.226241 3.509628 30 C 10.859828 9.426202 8.851228 2.840469 4.833159 31 C 14.580453 13.093829 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332483 14.510510 34 H 5.895696 4.210880 4.476897 4.112620 11.214889 35 H 7.432483 6.882903 6.562956 5.482143 10.940676 36 H 6.022577 4.875168 4.031635 2.566613 9.718059 37 H 10.053611 8.029474 8.069643 3.351218 7.730200 38 H 11.847461 9.944742 9.784572 4.095375 5.635197 39 H 13.955355 12.176195 11.878820 5.845193 3.487826 40 H 12.509880 11.279374 10.571311 4.860793 3.489042 41 H 10.082457 8.799897 8.125083 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126530 43 H 4.146899 2.792815 2.085987 5.114039 12.434280 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124101 2.680859 1.558252 0.000000 16 C 5.044070 5.059063 3.892164 2.586815 1.482898 17 C 5.750033 5.746698 4.983454 3.820583 2.455484 18 C 6.301521 5.866989 5.296093 4.364250 2.818222 19 C 5.736775 4.917228 4.478466 3.862046 2.419303 20 C 4.803527 3.856161 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879822 2.616659 2.672787 23 C 8.507769 8.405658 6.081318 4.784641 4.870082 24 C 8.801034 8.378530 6.032531 4.829448 4.728082 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284957 10.869580 8.487018 7.328482 7.192480 27 C 12.578098 12.062121 9.691747 8.580191 8.371463 28 C 12.888237 12.166321 9.869887 8.845985 8.515239 29 C 11.961652 11.098201 8.886967 7.934158 7.522607 30 C 10.595876 9.793545 7.559016 6.563238 6.187781 31 C 14.288077 13.505548 11.231971 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438779 34 H 5.145193 5.494974 4.171292 2.767290 2.225221 35 H 7.367433 6.915517 6.323492 5.352824 3.797247 36 H 5.947505 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328792 7.024323 5.724129 5.842190 38 H 11.210746 10.982431 8.583668 7.380127 7.363764 39 H 13.430770 13.001977 10.606525 9.474508 9.311875 40 H 12.393077 11.380183 9.274799 8.418420 7.924806 41 H 9.920184 8.982571 6.848553 5.939005 5.479326 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136462 4.653192 4.583653 3.877043 23 C 4.717545 5.571827 6.311924 6.615654 6.136516 24 C 4.830132 5.572412 6.004029 6.184094 5.776658 25 C 6.089661 6.658296 6.901683 7.105776 6.845826 26 C 7.166529 7.723466 8.080902 8.394243 8.152838 27 C 8.374511 8.828530 9.053132 9.367083 9.216985 28 C 8.649914 9.005304 9.004060 9.227829 9.162662 29 C 7.792799 8.121748 7.972650 8.082333 8.030887 30 C 6.479082 6.906843 6.853455 6.937784 6.789140 31 C 10.016981 10.301047 10.216695 10.444764 10.447315 32 H 5.567987 6.196302 6.874506 6.464344 5.641587 33 H 5.546609 6.151506 6.027417 4.908695 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697769 2.727722 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219639 7.850950 8.391720 8.768849 8.464158 39 H 9.239448 9.694873 9.991691 10.363380 10.213683 40 H 8.287968 8.528837 8.198560 8.225842 8.250267 41 H 5.925498 6.327841 6.123375 6.072071 5.924741 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489208 5.518315 4.953760 3.764739 2.421975 30 C 5.127582 4.132146 3.772638 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053268 9.468559 10.898856 33 H 5.003987 6.455420 8.789820 8.599757 9.773833 34 H 2.962807 3.063367 4.266269 4.680900 6.028096 35 H 4.866810 5.269603 6.682023 6.286937 6.999407 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293339 4.840450 2.722216 2.734422 2.162253 39 H 8.228330 6.868848 5.067700 4.654370 3.406352 40 H 6.951779 6.156545 5.896940 4.634909 3.406481 41 H 4.471474 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199572 7.344295 43 H 3.083855 4.111745 6.089263 6.130089 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624806 12.751712 11.375616 33 H 11.052176 12.175081 12.160362 11.019375 9.770318 34 H 6.958686 8.237748 8.685526 7.971899 6.641766 35 H 8.126905 8.983006 8.853404 7.840523 6.847907 36 H 6.263558 7.328275 7.311895 6.226942 4.936419 37 H 2.911911 4.245796 5.282119 5.310821 4.312796 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603077 9.718244 9.743306 8.659599 7.392037 43 H 8.494875 9.710507 9.964014 9.061174 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082517 5.538383 6.120262 0.000000 35 H 9.980199 7.909669 7.018547 4.186002 0.000000 36 H 8.631220 6.871823 4.861301 3.973705 5.112440 37 H 6.624398 9.746578 9.767507 4.957659 7.475119 38 H 4.586959 11.773168 11.262476 6.851229 8.501545 39 H 2.673584 14.054979 13.153423 9.021918 9.904638 40 H 2.673909 13.227821 11.204138 8.587570 8.001072 41 H 4.600791 10.747720 8.889128 6.239869 6.156482 42 H 11.051668 5.193965 2.567905 4.797550 6.237048 43 H 11.325496 4.806536 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612556 2.250485 0.000000 39 H 8.327226 4.698246 2.460648 0.000000 40 H 6.549903 6.332838 4.958746 4.300927 0.000000 41 H 4.134321 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830606 10.684824 8.928102 43 H 3.236237 6.968635 8.521832 10.577394 9.502985 41 42 43 41 H 0.000000 42 H 6.577466 0.000000 43 H 7.124336 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328919304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3274 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2603 588. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000182 -0.000000183 -0.000000942 2 9 -0.000000270 0.000001125 0.000000395 3 9 -0.000000347 0.000001389 0.000000724 4 8 -0.000000013 0.000000910 -0.000000921 5 1 -0.000000099 0.000001328 -0.000001010 6 7 -0.000000395 0.000002720 -0.000000300 7 7 -0.000000303 0.000002044 -0.000000806 8 7 -0.000000236 0.000001773 -0.000000407 9 7 0.000000079 -0.000000628 -0.000000034 10 7 0.000000442 -0.000003769 0.000000971 11 6 -0.000000382 0.000002647 -0.000000713 12 6 -0.000000242 0.000002164 -0.000000090 13 6 -0.000000146 0.000001179 -0.000000348 14 6 -0.000000076 0.000000889 -0.000000387 15 6 -0.000000191 0.000000854 0.000000126 16 6 -0.000000137 0.000000918 0.000000052 17 6 -0.000000202 0.000001068 0.000000505 18 6 -0.000000325 0.000001016 0.000001068 19 6 -0.000000351 0.000001207 0.000001133 20 6 -0.000000233 0.000001071 0.000000741 21 6 -0.000000049 0.000000297 -0.000000047 22 6 0.000000091 -0.000000233 -0.000000290 23 6 0.000000289 -0.000000933 -0.000000804 24 6 0.000000210 -0.000001091 -0.000000300 25 6 0.000000294 -0.000001671 -0.000000040 26 6 0.000000378 -0.000002165 -0.000000271 27 6 0.000000475 -0.000002475 -0.000000016 28 6 0.000000343 -0.000002716 0.000000587 29 6 0.000000167 -0.000002430 0.000000930 30 6 0.000000228 -0.000001728 0.000000548 31 6 0.000000558 -0.000003501 0.000000454 32 1 -0.000000364 0.000002917 -0.000000974 33 1 -0.000000355 0.000002120 0.000000258 34 1 -0.000000092 0.000000886 -0.000000381 35 1 -0.000000321 0.000000846 0.000001413 36 1 -0.000000060 0.000000185 0.000000228 37 1 0.000000331 -0.000001141 -0.000001088 38 1 0.000000450 -0.000002073 -0.000000775 39 1 0.000000545 -0.000003031 -0.000000345 40 1 0.000000224 -0.000002439 0.000001171 41 1 0.000000142 -0.000001438 0.000000729 42 1 -0.000000182 0.000001065 0.000000015 43 1 -0.000000058 0.000001027 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003769 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 0.000000297 RMS 0.000000059 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 119 121 155 DE= -1.73D-11 DEPred=-1.84D-12 R= 9.41D+00 Trust test= 9.41D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00061 0.00224 0.00379 0.00629 0.00845 Eigenvalues --- 0.01158 0.01540 0.01621 0.01701 0.01781 Eigenvalues --- 0.01821 0.01914 0.01969 0.02034 0.02094 Eigenvalues --- 0.02112 0.02144 0.02156 0.02187 0.02190 Eigenvalues --- 0.02202 0.02206 0.02252 0.02273 0.02355 Eigenvalues --- 0.02498 0.02573 0.02587 0.02623 0.03009 Eigenvalues --- 0.03094 0.03599 0.04857 0.05319 0.05714 Eigenvalues --- 0.05970 0.06088 0.06797 0.07099 0.07494 Eigenvalues --- 0.07873 0.08141 0.09167 0.10549 0.12268 Eigenvalues --- 0.12977 0.14357 0.15497 0.15859 0.15924 Eigenvalues --- 0.15977 0.15999 0.16006 0.16030 0.16104 Eigenvalues --- 0.16484 0.17032 0.18392 0.19447 0.21189 Eigenvalues --- 0.22000 0.22210 0.22897 0.23127 0.23852 Eigenvalues --- 0.24031 0.24344 0.24431 0.24790 0.24985 Eigenvalues --- 0.25384 0.25638 0.26041 0.27639 0.28735 Eigenvalues --- 0.29621 0.30674 0.31311 0.31999 0.32581 Eigenvalues --- 0.33297 0.34048 0.34366 0.34715 0.34929 Eigenvalues --- 0.35121 0.35235 0.35323 0.35362 0.35420 Eigenvalues --- 0.35453 0.35529 0.35600 0.35815 0.35980 Eigenvalues --- 0.36134 0.37566 0.38848 0.40223 0.42310 Eigenvalues --- 0.42533 0.44661 0.45638 0.46056 0.46378 Eigenvalues --- 0.46827 0.47843 0.48467 0.49272 0.50329 Eigenvalues --- 0.50570 0.51442 0.52013 0.52168 0.53503 Eigenvalues --- 0.55139 0.55456 0.56893 0.59165 0.60775 Eigenvalues --- 0.64308 0.68497 1.29976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.45090507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.12036002D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18266 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A47 1.93626 0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 -0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07924 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 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0.00003 1.21803 D23 2.29768 0.00000 0.00000 0.00003 0.00003 2.29770 D24 0.14553 0.00000 0.00000 0.00003 0.00003 0.14556 D25 -1.93167 0.00000 0.00000 0.00003 0.00003 -1.93164 D26 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 0.00000 0.00000 0.00001 0.00001 1.20272 D31 -1.30146 0.00000 0.00000 0.00001 0.00001 -1.30146 D32 -2.60509 0.00000 0.00000 0.00001 0.00001 -2.60509 D33 -2.97224 0.00000 0.00000 0.00000 0.00000 -2.97224 D34 0.80676 0.00000 0.00000 0.00001 0.00001 0.80677 D35 -0.49686 0.00000 0.00000 0.00001 0.00001 -0.49686 D36 -0.86949 0.00000 0.00000 0.00001 0.00001 -0.86949 D37 2.90952 0.00000 0.00000 0.00001 0.00001 2.90952 D38 1.60589 0.00000 0.00000 0.00001 0.00001 1.60589 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 0.00000 0.00000 -2.56116 D41 2.45296 -0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 -0.00000 -2.39359 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86699 D51 2.28819 -0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 -0.00000 0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00002 0.00002 -0.12652 D76 3.00203 0.00000 0.00000 0.00002 0.00002 3.00205 D77 1.19189 0.00000 0.00000 0.00002 0.00002 1.19191 D78 -1.96272 0.00000 0.00000 0.00002 0.00002 -1.96270 D79 -2.74184 0.00000 0.00000 0.00002 0.00002 -2.74182 D80 0.38673 0.00000 0.00000 0.00002 0.00002 0.38675 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00001 0.00001 -3.12682 D84 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01776 -0.00000 0.00000 0.00004 0.00004 -3.01772 D86 0.12473 0.00000 0.00000 0.00004 0.00004 0.12477 D87 0.13194 0.00000 0.00000 0.00005 0.00005 0.13198 D88 -3.00876 0.00000 0.00000 0.00005 0.00005 -3.00871 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00001 0.00001 0.01695 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 -0.00000 0.00000 0.00001 0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000044 0.000004 NO Predicted change in Energy=-2.701360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612538 5.315340 7.281443 2 9 0 -1.115668 7.945807 3.831416 3 9 0 3.888868 9.618377 3.864488 4 8 0 3.105100 5.629119 4.901133 5 1 0 3.257131 5.388175 3.965622 6 7 0 5.277041 7.434532 0.956550 7 7 0 4.369462 6.034464 2.467789 8 7 0 4.958069 7.079227 3.088869 9 7 0 2.047225 7.544758 8.477739 10 7 0 -0.367812 9.397666 15.460527 11 6 0 4.583792 6.294023 1.190453 12 6 0 5.490534 7.902966 2.173883 13 6 0 4.934255 7.174457 4.540261 14 6 0 3.530673 6.931653 5.060428 15 6 0 2.415915 8.011400 4.920386 16 6 0 1.057809 7.521385 4.582129 17 6 0 0.114245 8.377784 4.147420 18 6 0 0.348419 9.808782 4.259137 19 6 0 1.637515 10.186837 4.203033 20 6 0 2.661789 9.350698 4.358454 21 6 0 3.062579 7.583959 6.292792 22 6 0 2.279429 6.924829 7.358524 23 6 0 0.980551 5.534046 8.859948 24 6 0 1.311201 6.769188 9.346582 25 6 0 0.950142 7.317845 10.667411 26 6 0 0.332455 6.522212 11.641490 27 6 0 -0.010154 7.052487 12.875005 28 6 0 0.268313 8.396479 13.151336 29 6 0 0.890036 9.200423 12.189992 30 6 0 1.226962 8.659691 10.958137 31 6 0 -0.084055 8.951176 14.430528 32 1 0 4.227220 5.638237 0.409515 33 1 0 6.007596 8.813843 2.438664 34 1 0 0.825971 6.470184 4.700531 35 1 0 -0.477019 10.446112 4.570824 36 1 0 3.689920 8.376056 6.689438 37 1 0 0.405239 4.750882 9.331440 38 1 0 0.122557 5.476857 11.442786 39 1 0 -0.487361 6.433528 13.626262 40 1 0 1.103942 10.240050 12.411307 41 1 0 1.708202 9.272566 10.205389 42 1 0 5.317399 8.152102 4.821911 43 1 0 5.576975 6.395798 4.960026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124954 0.000000 3 F 5.947553 5.276738 0.000000 4 O 2.827026 4.932162 4.195606 0.000000 5 H 3.701981 5.067629 4.278309 0.977931 0.000000 6 N 7.610770 7.028013 3.892596 4.851451 4.161985 7 N 5.593660 5.966520 3.876361 2.772017 1.974454 8 N 5.646375 6.180017 2.862177 2.969951 2.553731 9 N 2.567174 5.634984 5.382716 4.192957 5.145282 10 N 9.353319 11.743228 12.354601 11.737285 12.702326 11 C 6.847360 6.495146 4.322582 4.049417 3.206580 12 C 6.915333 6.811105 2.892424 4.277683 3.810852 13 C 4.690863 6.139952 2.742672 2.421592 2.516696 14 C 3.350316 4.911971 2.962611 1.379523 1.912002 15 C 3.672703 3.696246 2.422166 2.480042 2.915567 16 C 3.529965 2.338313 3.595453 2.806035 3.125330 17 C 4.630933 1.341323 3.983328 4.131398 4.341491 18 C 5.560877 2.407732 3.567461 5.047874 5.299861 19 C 5.762701 3.569359 2.346561 4.838796 5.070176 20 C 5.092044 4.064562 1.349584 3.786975 4.026207 21 C 2.868220 4.862823 3.273877 2.399984 3.205471 22 C 1.743887 5.000956 4.696146 2.898167 3.850844 23 C 1.714327 5.957924 7.077760 4.493880 5.399863 24 C 2.543478 6.139315 6.694446 4.927459 5.886305 25 C 3.989182 7.168873 7.759403 6.383228 7.345734 26 C 4.701613 8.069755 9.094838 7.342860 8.292088 27 C 6.077725 9.154599 10.147689 8.678330 9.634428 28 C 6.764319 9.432890 10.042261 9.152677 10.117326 29 C 6.301566 8.686927 8.858990 8.413572 9.368919 30 C 4.985122 7.535762 7.637060 7.028448 7.982461 31 C 8.197997 10.696549 11.307983 10.583768 11.548713 32 H 7.359635 6.751351 5.281367 4.629673 3.694523 33 H 7.416777 7.309866 2.677547 4.962934 4.651007 34 H 2.934870 2.588974 4.471177 2.437634 2.760684 35 H 6.167538 2.684422 4.499447 6.011996 6.316081 36 H 3.746195 5.607770 3.092456 3.329522 4.066192 37 H 2.445132 6.539952 8.106525 5.261955 6.109945 38 H 4.422997 8.097028 9.421671 7.191103 8.108107 39 H 6.776183 9.930799 11.161850 9.469991 10.413547 40 H 7.129302 9.154494 9.010572 9.037037 9.975296 41 H 4.921204 7.096623 6.714307 6.584919 7.511483 42 H 5.274705 6.512142 2.259939 3.356485 3.552074 43 H 4.719441 6.961878 3.799332 2.588712 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617648 6.142447 0.000000 10 N 15.687052 14.232502 13.667409 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816844 15.420311 12 C 1.321707 2.198747 1.341367 7.191891 14.597577 13 C 3.609449 2.431813 1.454708 4.896509 12.341263 14 C 4.488263 2.868849 2.438500 3.775517 11.377234 15 C 4.922480 3.706731 3.268936 3.606722 10.989332 16 C 5.563657 4.201001 4.199685 4.019361 11.130694 17 C 6.142136 5.139959 5.125369 4.814769 11.369209 18 C 6.390262 5.798551 5.483509 5.080192 11.231791 19 C 5.600088 5.264676 4.682380 5.041980 11.461906 20 C 4.699382 4.181886 3.470494 4.539562 11.508115 21 C 5.779416 4.328917 3.756695 2.409663 9.955123 22 C 7.087365 5.392613 5.042708 1.300335 8.874979 23 C 9.194311 7.252229 7.177296 2.307995 7.766163 24 C 9.303935 7.563767 7.249465 1.377726 6.863548 25 C 10.631862 8.976225 8.576405 2.459623 5.388563 26 C 11.808861 10.034546 9.739296 3.741037 4.831526 27 C 13.044154 11.336999 10.975081 4.879660 3.508947 28 C 13.218378 11.684893 11.179544 5.072718 2.596033 29 C 12.188289 10.800506 10.192095 4.226244 3.509627 30 C 10.859830 9.426194 8.851238 2.840472 4.833158 31 C 14.580454 13.093821 12.552308 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572249 16.179635 33 H 2.152411 3.226342 2.129124 7.332500 14.510534 34 H 5.895709 4.210857 4.476899 4.112599 11.214846 35 H 7.432482 6.882861 6.562948 5.482120 10.940603 36 H 6.022576 4.875156 4.031633 2.566618 9.718070 37 H 10.053616 8.029467 8.069643 3.351218 7.730195 38 H 11.847461 9.944731 9.784563 4.095371 5.635197 39 H 13.955356 12.176186 11.878817 5.845190 3.487826 40 H 12.509882 11.279367 10.571327 4.860797 3.489041 41 H 10.082460 8.799889 8.125098 2.466786 5.651722 42 H 3.931609 3.305279 2.069690 4.942468 12.126549 43 H 4.146896 2.792828 2.085988 5.114054 12.434316 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537699 0.000000 14 C 4.061077 3.621691 1.516433 0.000000 15 C 4.643434 4.124115 2.680859 1.558252 0.000000 16 C 5.044050 5.059082 3.892164 2.586815 1.482898 17 C 5.750006 5.746720 4.983454 3.820583 2.455483 18 C 6.301487 5.867007 5.296092 4.364250 2.818222 19 C 5.736740 4.917243 4.478466 3.862046 2.419304 20 C 4.803498 3.856174 3.151696 2.664490 1.473072 21 C 5.478311 4.791883 2.596580 1.470828 1.576190 22 C 6.614613 6.176443 3.879822 2.616659 2.672785 23 C 8.507765 8.405665 6.081317 4.784640 4.870082 24 C 8.801028 8.378538 6.032536 4.829448 4.728075 25 C 10.201195 9.648707 7.309972 6.184379 5.971416 26 C 11.284951 10.869584 8.487016 7.328480 7.192477 27 C 12.578091 12.062127 9.691750 8.580190 8.371456 28 C 12.888228 12.166332 9.869902 8.845988 8.515223 29 C 11.961641 11.098217 8.886992 7.934164 7.522583 30 C 10.595865 9.793559 7.559040 6.563244 6.187756 31 C 14.288067 13.505560 11.231988 10.244194 9.878048 32 H 1.080307 3.136552 4.463511 4.877407 5.409315 33 H 3.151943 1.080351 2.873389 4.068346 4.438810 34 H 5.145183 5.494995 4.171293 2.767290 2.225221 35 H 7.367398 6.915534 6.323492 5.352824 3.797247 36 H 5.947496 4.884287 2.758835 2.182964 2.210341 37 H 9.279939 9.328799 7.024321 5.724128 5.842190 38 H 11.210741 10.982429 8.583655 7.380120 7.363769 39 H 13.430764 13.001980 10.606523 9.474505 9.311873 40 H 12.393065 11.380203 9.274833 8.418428 7.924775 41 H 9.920172 8.982590 6.848588 5.939014 5.479293 42 H 4.144650 2.665351 1.087160 2.176873 2.906562 43 H 3.899545 3.168851 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636168 3.731682 4.056138 3.629445 2.650219 22 C 3.091375 4.136457 4.653190 4.583653 3.877043 23 C 4.717543 5.571826 6.311927 6.615658 6.136517 24 C 4.830116 5.572394 6.004014 6.184085 5.776652 25 C 6.089637 6.658264 6.901653 7.105758 6.845814 26 C 7.166523 7.723460 8.080899 8.394242 8.152837 27 C 8.374497 8.828512 9.053117 9.367074 9.216979 28 C 8.649879 9.005253 9.004011 9.227797 9.162644 29 C 7.792746 8.121671 7.972573 8.082281 8.030858 30 C 6.479030 6.906770 6.853383 6.937735 6.789112 31 C 10.016941 10.300990 10.216639 10.444727 10.447294 32 H 5.567955 6.196258 6.874455 6.464295 5.641548 33 H 5.546647 6.151551 6.027463 4.908740 3.894642 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478394 4.387176 4.373179 3.697771 2.727722 37 H 5.536920 6.333494 7.163368 7.574211 7.140092 38 H 7.219653 7.850974 8.391746 8.768867 8.464166 39 H 9.239444 9.694870 9.991692 10.363382 10.213682 40 H 8.287901 8.528738 8.198456 8.225771 8.250229 41 H 5.925428 6.327741 6.123271 6.071999 5.924701 42 H 4.312703 5.251541 5.268023 4.250260 2.950202 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721928 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405433 3.778360 2.421994 28 C 7.450352 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772636 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305170 7.330617 9.053261 9.468548 10.898842 33 H 5.004003 6.455434 8.789832 8.599772 9.773850 34 H 2.962804 3.063359 4.266262 4.680881 6.028068 35 H 4.866810 5.269602 6.682027 6.286920 6.999373 36 H 1.085497 2.131484 4.486515 3.911617 4.944741 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840445 2.722219 2.734421 2.162253 39 H 8.228327 6.868846 5.067701 4.654369 3.406352 40 H 6.951785 6.156548 5.896937 4.634909 3.406481 41 H 4.471481 3.734007 4.039334 2.676203 2.146871 42 H 2.751453 4.143654 6.478288 6.199575 7.344304 43 H 3.083858 4.111749 6.089263 6.130100 7.404863 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920901 13.241748 13.624789 12.751691 11.375596 33 H 11.052186 12.175094 12.160383 11.019404 9.770346 34 H 6.958676 8.237730 8.685488 7.971846 6.641714 35 H 8.126903 8.982988 8.853344 7.840427 6.847819 36 H 6.263556 7.328276 7.311904 6.226960 4.936437 37 H 2.911914 4.245797 5.282115 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603073 9.718246 9.743322 8.659627 7.392063 43 H 8.494877 9.710517 9.964045 9.061221 7.747591 31 32 33 34 35 31 C 0.000000 32 H 15.038334 0.000000 33 H 13.451092 4.167932 0.000000 34 H 10.082475 5.538362 6.120296 0.000000 35 H 9.980131 7.909616 7.018593 4.186001 0.000000 36 H 8.631230 6.871811 4.861313 3.973702 5.112440 37 H 6.624393 9.746573 9.767519 4.957654 7.475125 38 H 4.586959 11.773163 11.262476 6.851240 8.501579 39 H 2.673584 14.054970 13.153431 9.021910 9.904640 40 H 2.673908 13.227796 11.204174 8.587504 8.000942 41 H 4.600791 10.747695 8.889164 6.239802 6.156356 42 H 11.051686 5.193963 2.567906 4.797553 6.237051 43 H 11.325530 4.806546 3.519892 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612545 2.250496 0.000000 39 H 8.327222 4.698248 2.460649 0.000000 40 H 6.549927 6.332831 4.958746 4.300927 0.000000 41 H 4.134350 4.786139 4.295675 4.958126 2.483391 42 H 2.487268 7.485551 8.830589 10.684819 8.928140 43 H 3.236242 6.968634 8.521813 10.577394 9.503047 41 42 43 41 H 0.000000 42 H 6.577505 0.000000 43 H 7.124397 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270222 0.0637335 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7341335539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000002 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2466 2423. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 327. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000157 -0.000000187 -0.000000845 2 9 -0.000000182 0.000001155 0.000000429 3 9 -0.000000211 0.000001471 0.000000723 4 8 -0.000000073 0.000000978 -0.000000746 5 1 -0.000000042 0.000001313 -0.000001150 6 7 -0.000000405 0.000002730 -0.000000314 7 7 -0.000000146 0.000002163 -0.000000832 8 7 -0.000000131 0.000001745 -0.000000457 9 7 0.000000203 -0.000000756 -0.000000114 10 7 0.000000544 -0.000003849 0.000000912 11 6 -0.000000245 0.000002513 -0.000000728 12 6 -0.000000578 0.000002204 -0.000000052 13 6 -0.000000140 0.000001182 -0.000000481 14 6 -0.000000172 0.000000776 -0.000000357 15 6 -0.000000074 0.000000774 0.000000257 16 6 -0.000000281 0.000000983 -0.000000010 17 6 -0.000000156 0.000001111 0.000000413 18 6 -0.000000357 0.000000972 0.000001084 19 6 -0.000000475 0.000001174 0.000001207 20 6 -0.000000321 0.000001077 0.000000734 21 6 0.000000013 0.000000373 -0.000000116 22 6 -0.000000057 -0.000000081 -0.000000237 23 6 0.000000165 -0.000000921 -0.000000865 24 6 0.000000240 -0.000001097 -0.000000262 25 6 0.000000251 -0.000001686 -0.000000029 26 6 0.000000362 -0.000002129 -0.000000279 27 6 0.000000446 -0.000002808 -0.000000168 28 6 0.000000433 -0.000002816 0.000000434 29 6 0.000000333 -0.000002316 0.000000689 30 6 0.000000237 -0.000001752 0.000000508 31 6 0.000000331 -0.000003195 0.000000963 32 1 -0.000000327 0.000002882 -0.000001003 33 1 -0.000000380 0.000002136 0.000000246 34 1 -0.000000072 0.000000854 -0.000000388 35 1 -0.000000280 0.000000815 0.000001375 36 1 -0.000000052 0.000000179 0.000000259 37 1 0.000000333 -0.000001142 -0.000001067 38 1 0.000000422 -0.000002055 -0.000000765 39 1 0.000000510 -0.000003025 -0.000000304 40 1 0.000000266 -0.000002389 0.000001231 41 1 0.000000155 -0.000001450 0.000000754 42 1 -0.000000172 0.000001074 0.000000044 43 1 -0.000000072 0.000001019 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 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 0.000000236 RMS 0.000000063 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 119 121 156 DE= -4.55D-13 DEPred=-2.70D-11 R= 1.68D-02 Trust test= 1.68D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00056 0.00224 0.00378 0.00626 0.00845 Eigenvalues --- 0.01145 0.01537 0.01621 0.01699 0.01769 Eigenvalues --- 0.01821 0.01913 0.01969 0.02034 0.02094 Eigenvalues --- 0.02112 0.02144 0.02156 0.02180 0.02187 Eigenvalues --- 0.02200 0.02206 0.02252 0.02272 0.02355 Eigenvalues --- 0.02498 0.02572 0.02583 0.02622 0.02982 Eigenvalues --- 0.03089 0.03603 0.04851 0.05305 0.05708 Eigenvalues --- 0.05958 0.06087 0.06797 0.07091 0.07493 Eigenvalues --- 0.07875 0.08142 0.09167 0.10525 0.12229 Eigenvalues --- 0.12976 0.14362 0.15497 0.15854 0.15920 Eigenvalues --- 0.15975 0.15999 0.16006 0.16030 0.16099 Eigenvalues --- 0.16484 0.17011 0.18392 0.19404 0.21187 Eigenvalues --- 0.22002 0.22202 0.22891 0.23142 0.23853 Eigenvalues --- 0.24032 0.24345 0.24426 0.24787 0.24984 Eigenvalues --- 0.25382 0.25610 0.26020 0.27621 0.28713 Eigenvalues --- 0.29575 0.30637 0.31249 0.31956 0.32584 Eigenvalues --- 0.33278 0.33985 0.34360 0.34717 0.34898 Eigenvalues --- 0.35121 0.35216 0.35324 0.35361 0.35420 Eigenvalues --- 0.35453 0.35535 0.35591 0.35816 0.35980 Eigenvalues --- 0.36130 0.37542 0.38807 0.40222 0.42310 Eigenvalues --- 0.42533 0.44607 0.45639 0.46064 0.46374 Eigenvalues --- 0.46867 0.47719 0.48478 0.49095 0.50316 Eigenvalues --- 0.50563 0.51452 0.52016 0.52128 0.53596 Eigenvalues --- 0.55099 0.55461 0.56880 0.59088 0.60777 Eigenvalues --- 0.64310 0.68449 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.79655288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32343 0.67657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 -0.00000 0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 1.79462 -0.00000 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0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 0.00000 -2.46939 D56 0.52756 -0.00000 0.00000 -0.00000 0.00000 0.52756 D57 1.24707 -0.00000 0.00000 -0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.957023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612544 5.315339 7.281445 2 9 0 -1.115671 7.945786 3.831414 3 9 0 3.888856 9.618382 3.864485 4 8 0 3.105108 5.629121 4.901135 5 1 0 3.257145 5.388174 3.965625 6 7 0 5.277035 7.434536 0.956549 7 7 0 4.369477 6.034460 2.467794 8 7 0 4.958070 7.079233 3.088869 9 7 0 2.047224 7.544759 8.477739 10 7 0 -0.367805 9.397667 15.460529 11 6 0 4.583803 6.294019 1.190456 12 6 0 5.490523 7.902978 2.173880 13 6 0 4.934255 7.174467 4.540261 14 6 0 3.530675 6.931658 5.060429 15 6 0 2.415912 8.011398 4.920385 16 6 0 1.057808 7.521376 4.582128 17 6 0 0.114240 8.377769 4.147418 18 6 0 0.348406 9.808769 4.259134 19 6 0 1.637499 10.186831 4.203029 20 6 0 2.661778 9.350698 4.358451 21 6 0 3.062577 7.583963 6.292791 22 6 0 2.279430 6.924831 7.358524 23 6 0 0.980556 5.534045 8.859949 24 6 0 1.311203 6.769188 9.346583 25 6 0 0.950143 7.317845 10.667412 26 6 0 0.332417 6.522225 11.641475 27 6 0 -0.010190 7.052499 12.874991 28 6 0 0.268317 8.396481 13.151338 29 6 0 0.890079 9.200412 12.190009 30 6 0 1.227003 8.659681 10.958153 31 6 0 -0.084050 8.951178 14.430530 32 1 0 4.227239 5.638225 0.409520 33 1 0 6.007573 8.813863 2.438658 34 1 0 0.825975 6.470174 4.700531 35 1 0 -0.477036 10.446095 4.570820 36 1 0 3.689915 8.376064 6.689436 37 1 0 0.405250 4.750877 9.331443 38 1 0 0.122483 5.476879 11.442758 39 1 0 -0.487429 6.433550 13.626236 40 1 0 1.104016 10.240031 12.411336 41 1 0 1.708272 9.272546 10.205416 42 1 0 5.317394 8.152116 4.821908 43 1 0 5.576979 6.395814 4.960028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124951 0.000000 3 F 5.947553 5.276737 0.000000 4 O 2.827027 4.932161 4.195607 0.000000 5 H 3.701982 5.067633 4.278312 0.977931 0.000000 6 N 7.610768 7.028009 3.892598 4.851448 4.161982 7 N 5.593662 5.966530 3.876370 2.772018 1.974454 8 N 5.646375 6.180017 2.862180 2.969950 2.553729 9 N 2.567174 5.634986 5.382716 4.192956 5.145283 10 N 9.353320 11.743235 12.354599 11.737285 12.702327 11 C 6.847360 6.495151 4.322589 4.049416 3.206578 12 C 6.915331 6.811097 2.892421 4.277681 3.810849 13 C 4.690865 6.139951 2.742673 2.421592 2.516694 14 C 3.350317 4.911971 2.962611 1.379523 1.912003 15 C 3.672702 3.696246 2.422166 2.480042 2.915570 16 C 3.529963 2.338313 3.595453 2.806035 3.125333 17 C 4.630931 1.341323 3.983327 4.131398 4.341495 18 C 5.560874 2.407732 3.567461 5.047874 5.299865 19 C 5.762699 3.569359 2.346562 4.838796 5.070179 20 C 5.092043 4.064562 1.349584 3.786976 4.026210 21 C 2.868220 4.862823 3.273877 2.399984 3.205472 22 C 1.743887 5.000956 4.696145 2.898167 3.850845 23 C 1.714327 5.957922 7.077760 4.493881 5.399865 24 C 2.543478 6.139315 6.694446 4.927459 5.886306 25 C 3.989183 7.168875 7.759402 6.383229 7.345735 26 C 4.701613 8.069730 9.094835 7.342863 8.292091 27 C 6.077725 9.154580 10.147686 8.678333 9.634430 28 C 6.764320 9.432896 10.042260 9.152677 10.117327 29 C 6.301567 8.686957 8.858990 8.413569 9.368919 30 C 4.985123 7.535793 7.637061 7.028445 7.982461 31 C 8.197998 10.696556 11.307981 10.583768 11.548714 32 H 7.359636 6.751361 5.281377 4.629673 3.694522 33 H 7.416774 7.309851 2.677536 4.962931 4.651003 34 H 2.934868 2.588974 4.471177 2.437634 2.760687 35 H 6.167535 2.684422 4.499447 6.011996 6.316084 36 H 3.746195 5.607770 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106525 5.261955 6.109946 38 H 4.422997 8.096980 9.421668 7.191110 8.108112 39 H 6.776183 9.930765 11.161846 9.469995 10.413551 40 H 7.129303 9.154542 9.010574 9.037033 9.975295 41 H 4.921205 7.096679 6.714310 6.584914 7.511481 42 H 5.274707 6.512141 2.259938 3.356485 3.552073 43 H 4.719443 6.961878 3.799332 2.588713 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617651 6.142447 0.000000 10 N 15.687050 14.232504 13.667408 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816846 15.420313 12 C 1.321707 2.198747 1.341367 7.191889 14.597573 13 C 3.609449 2.431812 1.454708 4.896509 12.341261 14 C 4.488261 2.868852 2.438500 3.775517 11.377233 15 C 4.922478 3.706738 3.268937 3.606723 10.989334 16 C 5.563654 4.201010 4.199685 4.019363 11.130698 17 C 6.142132 5.139969 5.125369 4.814770 11.369214 18 C 6.390260 5.798562 5.483510 5.080192 11.231795 19 C 5.600087 5.264687 4.682382 5.041980 11.461907 20 C 4.699381 4.181896 3.470496 4.539562 11.508115 21 C 5.779415 4.328921 3.756695 2.409663 9.955122 22 C 7.087363 5.392616 5.042708 1.300335 8.874979 23 C 9.194310 7.252231 7.177297 2.307995 7.766164 24 C 9.303934 7.563770 7.249466 1.377726 6.863549 25 C 10.631861 8.976228 8.576405 2.459623 5.388564 26 C 11.808862 10.034551 9.739302 3.741039 4.831526 27 C 13.044154 11.337003 10.975085 4.879662 3.508947 28 C 13.218376 11.684895 11.179543 5.072718 2.596034 29 C 12.188286 10.800506 10.192089 4.226242 3.509627 30 C 10.859826 9.426194 8.851232 2.840470 4.833159 31 C 14.580452 13.093823 12.552307 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572251 16.179639 33 H 2.152411 3.226342 2.129124 7.332495 14.510527 34 H 5.895704 4.210863 4.476898 4.112601 11.214851 35 H 7.432480 6.882872 6.562949 5.482121 10.940608 36 H 6.022576 4.875159 4.031634 2.566617 9.718067 37 H 10.053614 8.029468 8.069643 3.351218 7.730198 38 H 11.847464 9.944740 9.784574 4.095375 5.635197 39 H 13.955357 12.176192 11.878824 5.845192 3.487826 40 H 12.509877 11.279366 10.571317 4.860794 3.489042 41 H 10.082455 8.799888 8.125088 2.466780 5.651722 42 H 3.931610 3.305279 2.069690 4.942468 12.126547 43 H 4.146897 2.792824 2.085988 5.114053 12.434312 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061078 3.621689 1.516433 0.000000 15 C 4.643438 4.124110 2.680859 1.558252 0.000000 16 C 5.044054 5.059075 3.892164 2.586814 1.482898 17 C 5.750012 5.746712 4.983454 3.820583 2.455483 18 C 6.301495 5.867000 5.296092 4.364250 2.818222 19 C 5.736749 4.917237 4.478466 3.862046 2.419304 20 C 4.803505 3.856170 3.151696 2.664490 1.473072 21 C 5.478313 4.791881 2.596580 1.470828 1.576190 22 C 6.614615 6.176441 3.879823 2.616659 2.672785 23 C 8.507766 8.405663 6.081318 4.784640 4.870081 24 C 8.801029 8.378536 6.032536 4.829448 4.728075 25 C 10.201196 9.648705 7.309972 6.184379 5.971416 26 C 11.284953 10.869586 8.487025 7.328483 7.192471 27 C 12.578093 12.062128 9.691756 8.580193 8.371452 28 C 12.888230 12.166329 9.869901 8.845987 8.515224 29 C 11.961642 11.098209 8.886982 7.934161 7.522589 30 C 10.595866 9.793552 7.559029 6.563240 6.187764 31 C 14.288069 13.505556 11.231986 10.244193 9.878049 32 H 1.080307 3.136552 4.463511 4.877409 5.409322 33 H 3.151943 1.080351 2.873389 4.068342 4.438800 34 H 5.145185 5.494988 4.171293 2.767290 2.225221 35 H 7.367407 6.915527 6.323492 5.352824 3.797247 36 H 5.947498 4.884286 2.758835 2.182964 2.210341 37 H 9.279938 9.328796 7.024322 5.724128 5.842190 38 H 11.210745 10.982436 8.583672 7.380127 7.363759 39 H 13.430767 13.001984 10.606534 9.474509 9.311865 40 H 12.393066 11.380191 9.274817 8.418423 7.924785 41 H 9.920172 8.982578 6.848568 5.939007 5.479307 42 H 4.144651 2.665351 1.087160 2.176873 2.906562 43 H 3.899543 3.168854 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056137 3.629445 2.650219 22 C 3.091375 4.136457 4.653190 4.583652 3.877042 23 C 4.717542 5.571824 6.311924 6.615655 6.136516 24 C 4.830117 5.572394 6.004013 6.184084 5.776652 25 C 6.089638 6.658265 6.901653 7.105757 6.845814 26 C 7.166511 7.723441 8.080878 8.394228 8.152829 27 C 8.374487 8.828496 9.053099 9.367061 9.216972 28 C 8.649882 9.005257 9.004014 9.227797 9.162643 29 C 7.792762 8.121695 7.972596 8.082295 8.030865 30 C 6.479048 6.906796 6.853408 6.937752 6.789120 31 C 10.016945 10.300995 10.216642 10.444728 10.447294 32 H 5.567963 6.196269 6.874468 6.464308 5.641558 33 H 5.546635 6.151537 6.027449 4.908726 3.894630 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478394 4.387176 4.373179 3.697771 2.727722 37 H 5.536920 6.333494 7.163366 7.574210 7.140092 38 H 7.219629 7.850937 8.391708 8.768842 8.464153 39 H 9.239427 9.694843 9.991663 10.363361 10.213671 40 H 8.287926 8.528775 8.198496 8.225797 8.250241 41 H 5.925460 6.327788 6.123320 6.072032 5.924718 42 H 4.312703 5.251540 5.268022 4.250259 2.950201 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305174 7.330619 9.053262 9.468550 10.898845 33 H 5.003998 6.455430 8.789829 8.599769 9.773845 34 H 2.962804 3.063360 4.266262 4.680882 6.028071 35 H 4.866810 5.269601 6.682024 6.286919 6.999373 36 H 1.085497 2.131484 4.486515 3.911617 4.944741 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293339 4.840449 2.722216 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951780 6.156545 5.896939 4.634909 3.406481 41 H 4.471475 3.734004 4.039337 2.676203 2.146871 42 H 2.751453 4.143655 6.478289 6.199576 7.344304 43 H 3.083857 4.111749 6.089264 6.130100 7.404862 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920903 13.241750 13.624792 12.751695 11.375600 33 H 11.052188 12.175094 12.160377 11.019392 9.770334 34 H 6.958665 8.237722 8.685492 7.971862 6.641732 35 H 8.126877 8.982966 8.853347 7.840457 6.847850 36 H 6.263561 7.328280 7.311902 6.226952 4.936428 37 H 2.911911 4.245796 5.282118 5.310820 4.312796 38 H 1.084577 2.133418 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718253 9.743320 8.659616 7.392052 43 H 8.494890 9.710527 9.964042 9.061205 7.747574 31 32 33 34 35 31 C 0.000000 32 H 15.038337 0.000000 33 H 13.451086 4.167932 0.000000 34 H 10.082480 5.538367 6.120286 0.000000 35 H 9.980135 7.909629 7.018578 4.186001 0.000000 36 H 8.631228 6.871814 4.861309 3.973702 5.112440 37 H 6.624396 9.746573 9.767515 4.957654 7.475123 38 H 4.586958 11.773164 11.262485 6.851216 8.501533 39 H 2.673584 14.054971 13.153435 9.021895 9.904604 40 H 2.673909 13.227801 11.204157 8.587528 8.000992 41 H 4.600791 10.747701 8.889146 6.239832 6.156416 42 H 11.051683 5.193963 2.567906 4.797552 6.237051 43 H 11.325526 4.806543 3.519898 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612557 2.250486 0.000000 39 H 8.327229 4.698246 2.460648 0.000000 40 H 6.549914 6.332836 4.958746 4.300927 0.000000 41 H 4.134332 4.786145 4.295675 4.958125 2.483391 42 H 2.487268 7.485552 8.830608 10.684832 8.928121 43 H 3.236241 6.968634 8.521840 10.577412 9.503020 41 42 43 41 H 0.000000 42 H 6.577483 0.000000 43 H 7.124366 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270220 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7339833318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000138 -0.000000236 -0.000000925 2 9 -0.000000230 0.000001155 0.000000401 3 9 -0.000000429 0.000001380 0.000000789 4 8 -0.000000034 0.000000892 -0.000000838 5 1 -0.000000075 0.000001360 -0.000001040 6 7 -0.000000350 0.000002751 -0.000000214 7 7 -0.000000292 0.000002029 -0.000000849 8 7 -0.000000151 0.000001817 -0.000000468 9 7 0.000000081 -0.000000731 0.000000131 10 7 0.000000503 -0.000003811 0.000000947 11 6 -0.000000243 0.000002614 -0.000000693 12 6 -0.000000458 0.000002182 -0.000000224 13 6 -0.000000127 0.000001178 -0.000000376 14 6 -0.000000190 0.000000726 -0.000000397 15 6 -0.000000020 0.000001085 0.000000175 16 6 -0.000000124 0.000000902 0.000000082 17 6 -0.000000361 0.000000869 0.000000438 18 6 -0.000000224 0.000001222 0.000000982 19 6 -0.000000024 0.000000871 0.000001246 20 6 -0.000000465 0.000001271 0.000000622 21 6 -0.000000001 0.000000396 -0.000000115 22 6 0.000000026 -0.000000202 -0.000000347 23 6 0.000000241 -0.000000759 -0.000000788 24 6 0.000000199 -0.000001119 -0.000000202 25 6 0.000000284 -0.000001673 -0.000000079 26 6 0.000000501 -0.000002083 -0.000000449 27 6 0.000000451 -0.000002911 -0.000000108 28 6 0.000000428 -0.000002837 0.000000380 29 6 0.000000342 -0.000002210 0.000000554 30 6 0.000000154 -0.000001914 0.000000456 31 6 0.000000339 -0.000003194 0.000001065 32 1 -0.000000345 0.000002901 -0.000000972 33 1 -0.000000380 0.000002085 0.000000257 34 1 -0.000000097 0.000000829 -0.000000396 35 1 -0.000000419 0.000000883 0.000001445 36 1 -0.000000061 0.000000177 0.000000261 37 1 0.000000343 -0.000001121 -0.000001099 38 1 0.000000485 -0.000002060 -0.000000718 39 1 0.000000568 -0.000003040 -0.000000244 40 1 0.000000183 -0.000002359 0.000001229 41 1 0.000000076 -0.000001424 0.000000763 42 1 -0.000000180 0.000001089 0.000000033 43 1 -0.000000060 0.000001017 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000082 Search for a local minimum. Step number 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 119 121 157 DE= 1.91D-11 DEPred=-1.96D-11 R=-9.76D-01 Trust test=-9.76D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00225 0.00383 0.00602 0.00841 Eigenvalues --- 0.01203 0.01546 0.01629 0.01697 0.01820 Eigenvalues --- 0.01842 0.01922 0.01969 0.02033 0.02094 Eigenvalues --- 0.02113 0.02144 0.02156 0.02187 0.02199 Eigenvalues --- 0.02206 0.02229 0.02261 0.02276 0.02356 Eigenvalues --- 0.02497 0.02574 0.02611 0.02627 0.03067 Eigenvalues --- 0.03202 0.03640 0.04859 0.05301 0.05703 Eigenvalues --- 0.05871 0.06107 0.06799 0.07049 0.07488 Eigenvalues --- 0.07873 0.08066 0.09160 0.10494 0.12123 Eigenvalues --- 0.12990 0.14383 0.15481 0.15877 0.15952 Eigenvalues --- 0.15991 0.16004 0.16006 0.16048 0.16141 Eigenvalues --- 0.16484 0.17251 0.18384 0.19581 0.21197 Eigenvalues --- 0.21995 0.22214 0.22956 0.23058 0.23891 Eigenvalues --- 0.24027 0.24344 0.24492 0.24784 0.24986 Eigenvalues --- 0.25394 0.25716 0.26007 0.27762 0.28895 Eigenvalues --- 0.29828 0.30402 0.31102 0.32268 0.32564 Eigenvalues --- 0.33263 0.33368 0.34407 0.34714 0.34943 Eigenvalues --- 0.35122 0.35132 0.35321 0.35358 0.35422 Eigenvalues --- 0.35453 0.35539 0.35606 0.35812 0.35973 Eigenvalues --- 0.36141 0.36726 0.39928 0.40394 0.42367 Eigenvalues --- 0.42533 0.44270 0.45633 0.46004 0.46368 Eigenvalues --- 0.46837 0.48113 0.48326 0.49322 0.50324 Eigenvalues --- 0.50886 0.51883 0.52021 0.52578 0.54444 Eigenvalues --- 0.55317 0.56518 0.57505 0.60441 0.61884 Eigenvalues --- 0.64308 0.66914 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.46338383D-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: 0.22007 0.77993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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0.00000 2.64564 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12653 0.00000 0.00000 -0.00002 -0.00001 -0.12654 D76 3.00205 -0.00000 0.00000 -0.00002 -0.00002 3.00203 D77 1.19191 0.00000 0.00000 -0.00001 -0.00001 1.19190 D78 -1.96270 -0.00000 0.00000 -0.00002 -0.00001 -1.96272 D79 -2.74182 0.00000 0.00000 -0.00001 -0.00001 -2.74183 D80 0.38675 0.00000 0.00000 -0.00001 -0.00001 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01776 0.00000 0.00003 0.00000 0.00003 -3.01772 D86 0.12474 0.00000 0.00003 0.00000 0.00003 0.12477 D87 0.13194 0.00000 0.00003 0.00000 0.00003 0.13198 D88 -3.00875 0.00000 0.00003 0.00000 0.00003 -3.00872 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-3.021501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612508 5.315353 7.281433 2 9 0 -1.115670 7.945796 3.831385 3 9 0 3.888858 9.618384 3.864486 4 8 0 3.105098 5.629123 4.901135 5 1 0 3.257143 5.388173 3.965627 6 7 0 5.277051 7.434527 0.956559 7 7 0 4.369495 6.034449 2.467802 8 7 0 4.958075 7.079229 3.088878 9 7 0 2.047215 7.544761 8.477738 10 7 0 -0.367771 9.397652 15.460547 11 6 0 4.583827 6.294004 1.190465 12 6 0 5.490527 7.902974 2.173890 13 6 0 4.934250 7.174466 4.540269 14 6 0 3.530666 6.931659 5.060429 15 6 0 2.415906 8.011402 4.920378 16 6 0 1.057804 7.521382 4.582112 17 6 0 0.114240 8.377777 4.147397 18 6 0 0.348407 9.808777 4.259116 19 6 0 1.637501 10.186836 4.203019 20 6 0 2.661778 9.350701 4.358446 21 6 0 3.062563 7.583967 6.292788 22 6 0 2.279411 6.924837 7.358519 23 6 0 0.980526 5.534056 8.859940 24 6 0 1.311188 6.769193 9.346580 25 6 0 0.950140 7.317846 10.667413 26 6 0 0.332443 6.522216 11.641488 27 6 0 -0.010155 7.052486 12.875007 28 6 0 0.268332 8.396473 13.151348 29 6 0 0.890066 9.200414 12.190008 30 6 0 1.226980 8.659686 10.958148 31 6 0 -0.084024 8.951166 14.430545 32 1 0 4.227275 5.638205 0.409529 33 1 0 6.007568 8.813864 2.438668 34 1 0 0.825969 6.470180 4.700512 35 1 0 -0.477036 10.446103 4.570798 36 1 0 3.689900 8.376066 6.689436 37 1 0 0.405211 4.750894 9.331430 38 1 0 0.122528 5.476865 11.442776 39 1 0 -0.487371 6.433530 13.626261 40 1 0 1.103989 10.240037 12.411330 41 1 0 1.708228 9.272559 10.205403 42 1 0 5.317388 8.152116 4.821917 43 1 0 5.576971 6.395814 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067637 4.278315 0.977931 0.000000 6 N 7.610769 7.028009 3.892603 4.851448 4.161981 7 N 5.593668 5.966543 3.876381 2.772020 1.974457 8 N 5.646379 6.180019 2.862185 2.969950 2.553728 9 N 2.567174 5.635004 5.382718 4.192956 5.145284 10 N 9.353320 11.743281 12.354605 11.737284 12.702327 11 C 6.847364 6.495163 4.322600 4.049417 3.206579 12 C 6.915332 6.811091 2.892420 4.277679 3.810847 13 C 4.690869 6.139951 2.742674 2.421592 2.516694 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672698 3.696247 2.422166 2.480042 2.915572 16 C 3.529957 2.338313 3.595453 2.806035 3.125336 17 C 4.630921 1.341323 3.983327 4.131399 4.341499 18 C 5.560864 2.407732 3.567461 5.047875 5.299870 19 C 5.762691 3.569359 2.346562 4.838796 5.070183 20 C 5.092039 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862824 3.273877 2.399984 3.205472 22 C 1.743887 5.000960 4.696146 2.898167 3.850846 23 C 1.714327 5.957926 7.077760 4.493883 5.399867 24 C 2.543478 6.139333 6.694448 4.927459 5.886307 25 C 3.989182 7.168903 7.759405 6.383228 7.345736 26 C 4.701613 8.069778 9.094840 7.342860 8.292090 27 C 6.077725 9.154631 10.147691 8.678330 9.634430 28 C 6.764319 9.432936 10.042264 9.152676 10.117328 29 C 6.301566 8.686980 8.858994 8.413570 9.368921 30 C 4.985122 7.535808 7.637064 7.028446 7.982463 31 C 8.197998 10.696600 11.307987 10.583767 11.548715 32 H 7.359640 6.751380 5.281390 4.629674 3.694524 33 H 7.416772 7.309837 2.677525 4.962928 4.651000 34 H 2.934864 2.588973 4.471177 2.437633 2.760689 35 H 6.167523 2.684422 4.499447 6.011996 6.316089 36 H 3.746196 5.607771 3.092456 3.329522 4.066192 37 H 2.445132 6.539952 8.106525 5.261957 6.109950 38 H 4.422998 8.097038 9.421672 7.191104 8.108109 39 H 6.776183 9.930826 11.161852 9.469991 10.413549 40 H 7.129303 9.154555 9.010577 9.037035 9.975297 41 H 4.921204 7.096676 6.714311 6.584917 7.511484 42 H 5.274711 6.512139 2.259936 3.356485 3.552073 43 H 4.719451 6.961879 3.799333 2.588715 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617655 6.142446 0.000000 10 N 15.687051 14.232507 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198746 1.341367 7.191886 14.597568 13 C 3.609450 2.431812 1.454708 4.896504 12.341251 14 C 4.488261 2.868856 2.438501 3.775516 11.377232 15 C 4.922480 3.706749 3.268939 3.606729 10.989346 16 C 5.563653 4.201021 4.199686 4.019376 11.130723 17 C 6.142133 5.139983 5.125372 4.814786 11.369250 18 C 6.390265 5.798578 5.483514 5.080206 11.231830 19 C 5.600093 5.264702 4.682387 5.041988 11.461931 20 C 4.699385 4.181909 3.470500 4.539567 11.508129 21 C 5.779415 4.328926 3.756696 2.409663 9.955122 22 C 7.087364 5.392621 5.042709 1.300335 8.874979 23 C 9.194311 7.252236 7.177298 2.307995 7.766164 24 C 9.303935 7.563774 7.249465 1.377726 6.863549 25 C 10.631862 8.976231 8.576403 2.459623 5.388564 26 C 11.808860 10.034551 9.739295 3.741037 4.831527 27 C 13.044153 11.337004 10.975079 4.879660 3.508947 28 C 13.218377 11.684898 11.179540 5.072718 2.596034 29 C 12.188289 10.800512 10.192090 4.226243 3.509628 30 C 10.859829 9.426200 8.851233 2.840472 4.833159 31 C 14.580454 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572258 16.179649 33 H 2.152411 3.226342 2.129124 7.332488 14.510517 34 H 5.895701 4.210871 4.476897 4.112616 11.214878 35 H 7.432485 6.882888 6.562953 5.482135 10.940651 36 H 6.022577 4.875163 4.031634 2.566614 9.718062 37 H 10.053616 8.029474 8.069645 3.351218 7.730197 38 H 11.847460 9.944737 9.784564 4.095371 5.635197 39 H 13.955355 12.176191 11.878815 5.845191 3.487826 40 H 12.509882 11.279373 10.571320 4.860796 3.489042 41 H 10.082460 8.799896 8.125093 2.466784 5.651722 42 H 3.931610 3.305279 2.069690 4.942463 12.126535 43 H 4.146898 2.792821 2.085988 5.114044 12.434291 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621687 1.516433 0.000000 15 C 4.643446 4.124106 2.680858 1.558252 0.000000 16 C 5.044063 5.059070 3.892164 2.586814 1.482898 17 C 5.750024 5.746707 4.983454 3.820583 2.455484 18 C 6.301510 5.866997 5.296093 4.364250 2.818222 19 C 5.736764 4.917235 4.478466 3.862046 2.419303 20 C 4.803517 3.856167 3.151696 2.664491 1.473072 21 C 5.478317 4.791879 2.596580 1.470828 1.576190 22 C 6.614619 6.176439 3.879822 2.616659 2.672786 23 C 8.507770 8.405662 6.081319 4.784641 4.870082 24 C 8.801033 8.378533 6.032533 4.829448 4.728081 25 C 10.201201 9.648702 7.309965 6.184378 5.971424 26 C 11.284956 10.869579 8.487012 7.328480 7.192483 27 C 12.578096 12.062121 9.691743 8.580190 8.371464 28 C 12.888235 12.166324 9.869892 8.845986 8.515234 29 C 11.961649 11.098208 8.886979 7.934161 7.522596 30 C 10.595873 9.793551 7.559028 6.563242 6.187769 31 C 14.288074 13.505552 11.231976 10.244192 9.878060 32 H 1.080307 3.136551 4.463511 4.877413 5.409333 33 H 3.151943 1.080351 2.873389 4.068337 4.438791 34 H 5.145189 5.494982 4.171292 2.767290 2.225221 35 H 7.367422 6.915524 6.323492 5.352824 3.797247 36 H 5.947502 4.884285 2.758835 2.182964 2.210341 37 H 9.279943 9.328796 7.024324 5.724130 5.842190 38 H 11.210745 10.982426 8.583655 7.380121 7.363772 39 H 13.430769 13.001975 10.606518 9.474505 9.311879 40 H 12.393074 11.380192 9.274817 8.418425 7.924790 41 H 9.920180 8.982581 6.848573 5.939011 5.479308 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136460 4.653191 4.583651 3.877042 23 C 4.717546 5.571827 6.311925 6.615654 6.136516 24 C 4.830129 5.572408 6.004025 6.184091 5.776656 25 C 6.089656 6.658288 6.901674 7.105769 6.845822 26 C 7.166538 7.723478 8.080913 8.394250 8.152842 27 C 8.374515 8.828536 9.053137 9.367086 9.216986 28 C 8.649904 9.005288 9.004044 9.227817 9.162655 29 C 7.792776 8.121713 7.972613 8.082306 8.030872 30 C 6.479058 6.906808 6.853418 6.937758 6.789125 31 C 10.016969 10.301029 10.216676 10.444750 10.447307 32 H 5.567976 6.196287 6.874489 6.464328 5.641574 33 H 5.546624 6.151524 6.027436 4.908714 3.894619 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219660 7.850982 8.391749 8.768868 8.464167 39 H 9.239460 9.694890 9.991708 10.363391 10.213688 40 H 8.287935 8.528787 8.198506 8.225803 8.250247 41 H 5.925460 6.327786 6.123314 6.072027 5.924717 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305179 7.330625 9.053268 9.468557 10.898853 33 H 5.003993 6.455425 8.789825 8.599763 9.773838 34 H 2.962806 3.063366 4.266270 4.680897 6.028090 35 H 4.866809 5.269601 6.682023 6.286932 6.999396 36 H 1.085497 2.131483 4.486515 3.911614 4.944737 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896937 4.634909 3.406481 41 H 4.471479 3.734006 4.039335 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199571 7.344297 43 H 3.083856 4.111747 6.089264 6.130092 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241758 13.624801 12.751705 11.375609 33 H 11.052176 12.175082 12.160368 11.019387 9.770330 34 H 6.958694 8.237752 8.685516 7.971878 6.641744 35 H 8.126918 8.983012 8.853383 7.840477 6.847861 36 H 6.263553 7.328272 7.311897 6.226950 4.936428 37 H 2.911914 4.245797 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603069 9.718239 9.743310 8.659612 7.392050 43 H 8.494867 9.710503 9.964024 9.061196 7.747568 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451077 4.167932 0.000000 34 H 10.082506 5.538375 6.120275 0.000000 35 H 9.980176 7.909651 7.018566 4.186001 0.000000 36 H 8.631223 6.871819 4.861305 3.973705 5.112440 37 H 6.624395 9.746580 9.767513 4.957660 7.475118 38 H 4.586959 11.773170 11.262470 6.851251 8.501581 39 H 2.673584 14.054979 13.153421 9.021929 9.904659 40 H 2.673909 13.227812 11.204154 8.587540 8.001003 41 H 4.600791 10.747710 8.889145 6.239835 6.156408 42 H 11.051672 5.193964 2.567905 4.797550 6.237049 43 H 11.325507 4.806540 3.519903 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612545 2.250495 0.000000 39 H 8.327219 4.698249 2.460648 0.000000 40 H 6.549916 6.332832 4.958746 4.300927 0.000000 41 H 4.134338 4.786140 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830590 10.684814 8.928121 43 H 3.236238 6.968637 8.521811 10.577382 9.503016 41 42 43 41 H 0.000000 42 H 6.577488 0.000000 43 H 7.124370 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331978509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000043 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3431 339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000167 -0.000000158 -0.000000977 2 9 -0.000000221 0.000001112 0.000000369 3 9 -0.000000270 0.000001416 0.000000723 4 8 -0.000000039 0.000000959 -0.000000913 5 1 -0.000000074 0.000001292 -0.000001057 6 7 -0.000000444 0.000002683 -0.000000266 7 7 -0.000000172 0.000002030 -0.000000773 8 7 -0.000000317 0.000001769 -0.000000381 9 7 0.000000086 -0.000000686 -0.000000053 10 7 0.000000503 -0.000003826 0.000000886 11 6 -0.000000352 0.000002575 -0.000000761 12 6 -0.000000286 0.000002242 -0.000000038 13 6 -0.000000160 0.000001169 -0.000000383 14 6 -0.000000029 0.000000884 -0.000000345 15 6 -0.000000203 0.000000795 0.000000151 16 6 -0.000000192 0.000000924 0.000000026 17 6 -0.000000228 0.000001208 0.000000511 18 6 -0.000000334 0.000000869 0.000001075 19 6 -0.000000407 0.000001244 0.000001131 20 6 -0.000000264 0.000001094 0.000000760 21 6 -0.000000059 0.000000288 -0.000000065 22 6 0.000000107 -0.000000200 -0.000000245 23 6 0.000000281 -0.000000919 -0.000000769 24 6 0.000000217 -0.000001070 -0.000000335 25 6 0.000000269 -0.000001675 0.000000008 26 6 0.000000388 -0.000002099 -0.000000335 27 6 0.000000439 -0.000002705 -0.000000121 28 6 0.000000407 -0.000002823 0.000000399 29 6 0.000000301 -0.000002331 0.000000764 30 6 0.000000232 -0.000001806 0.000000507 31 6 0.000000409 -0.000003272 0.000000920 32 1 -0.000000346 0.000002904 -0.000000991 33 1 -0.000000379 0.000002158 0.000000244 34 1 -0.000000088 0.000000851 -0.000000369 35 1 -0.000000295 0.000000857 0.000001401 36 1 -0.000000060 0.000000201 0.000000220 37 1 0.000000326 -0.000001140 -0.000001094 38 1 0.000000423 -0.000002057 -0.000000774 39 1 0.000000517 -0.000003018 -0.000000294 40 1 0.000000237 -0.000002407 0.000001227 41 1 0.000000142 -0.000001441 0.000000756 42 1 -0.000000167 0.000001081 0.000000024 43 1 -0.000000067 0.000001029 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 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 0.000000139 RMS 0.000000027 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 119 121 158 DE= -4.87D-11 DEPred=-3.02D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00371 0.00609 0.00842 Eigenvalues --- 0.01163 0.01542 0.01627 0.01697 0.01795 Eigenvalues --- 0.01821 0.01917 0.01969 0.02033 0.02094 Eigenvalues --- 0.02112 0.02144 0.02156 0.02187 0.02196 Eigenvalues --- 0.02205 0.02207 0.02255 0.02270 0.02355 Eigenvalues --- 0.02498 0.02574 0.02587 0.02622 0.03021 Eigenvalues --- 0.03115 0.03601 0.04834 0.05287 0.05700 Eigenvalues --- 0.05912 0.06097 0.06798 0.07050 0.07491 Eigenvalues --- 0.07873 0.08099 0.09162 0.10494 0.12152 Eigenvalues --- 0.12985 0.14367 0.15487 0.15869 0.15935 Eigenvalues --- 0.15983 0.16000 0.16006 0.16038 0.16108 Eigenvalues --- 0.16484 0.17097 0.18386 0.19442 0.21186 Eigenvalues --- 0.21998 0.22200 0.22917 0.23089 0.23870 Eigenvalues --- 0.24029 0.24345 0.24438 0.24783 0.24985 Eigenvalues --- 0.25388 0.25631 0.25988 0.27686 0.28801 Eigenvalues --- 0.29633 0.30474 0.31130 0.32042 0.32574 Eigenvalues --- 0.33270 0.33557 0.34374 0.34715 0.34895 Eigenvalues --- 0.35123 0.35161 0.35321 0.35359 0.35419 Eigenvalues --- 0.35453 0.35536 0.35567 0.35811 0.35976 Eigenvalues --- 0.36131 0.36995 0.39249 0.40272 0.42347 Eigenvalues --- 0.42531 0.44318 0.45633 0.46017 0.46367 Eigenvalues --- 0.46823 0.47867 0.48373 0.49133 0.50333 Eigenvalues --- 0.50717 0.51669 0.52033 0.52181 0.53730 Eigenvalues --- 0.55321 0.55384 0.56832 0.59260 0.60578 Eigenvalues --- 0.64308 0.67391 1.29954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.01233178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80580 0.19420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 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D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00000 0.00000 -0.12654 D76 3.00203 0.00000 0.00000 -0.00000 0.00000 3.00204 D77 1.19190 -0.00000 0.00000 -0.00000 0.00000 1.19190 D78 -1.96272 -0.00000 0.00000 0.00000 0.00000 -1.96271 D79 -2.74183 -0.00000 0.00000 -0.00000 0.00000 -2.74183 D80 0.38674 -0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 -0.00000 0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 -0.00000 0.00000 -0.00000 -3.12683 D84 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D85 -3.01772 -0.00000 -0.00001 0.00000 -0.00001 -3.01773 D86 0.12477 -0.00000 -0.00001 0.00000 -0.00001 0.12476 D87 0.13198 -0.00000 -0.00001 0.00000 -0.00001 0.13197 D88 -3.00872 -0.00000 -0.00001 -0.00000 -0.00001 -3.00872 D89 -3.13357 0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.621495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612516 5.315351 7.281435 2 9 0 -1.115669 7.945794 3.831389 3 9 0 3.888859 9.618384 3.864487 4 8 0 3.105100 5.629123 4.901135 5 1 0 3.257144 5.388173 3.965627 6 7 0 5.277047 7.434528 0.956557 7 7 0 4.369492 6.034450 2.467801 8 7 0 4.958074 7.079229 3.088877 9 7 0 2.047216 7.544762 8.477738 10 7 0 -0.367777 9.397654 15.460545 11 6 0 4.583822 6.294006 1.190464 12 6 0 5.490526 7.902975 2.173888 13 6 0 4.934251 7.174467 4.540268 14 6 0 3.530668 6.931659 5.060429 15 6 0 2.415907 8.011402 4.920379 16 6 0 1.057805 7.521381 4.582115 17 6 0 0.114240 8.377776 4.147400 18 6 0 0.348407 9.808775 4.259117 19 6 0 1.637501 10.186835 4.203020 20 6 0 2.661778 9.350701 4.358447 21 6 0 3.062566 7.583967 6.292789 22 6 0 2.279414 6.924837 7.358520 23 6 0 0.980532 5.534054 8.859941 24 6 0 1.311191 6.769192 9.346581 25 6 0 0.950140 7.317846 10.667413 26 6 0 0.332438 6.522217 11.641485 27 6 0 -0.010161 7.052488 12.875004 28 6 0 0.268330 8.396474 13.151346 29 6 0 0.890068 9.200413 12.190009 30 6 0 1.226984 8.659685 10.958150 31 6 0 -0.084029 8.951168 14.430543 32 1 0 4.227267 5.638208 0.409528 33 1 0 6.007568 8.813864 2.438665 34 1 0 0.825970 6.470179 4.700516 35 1 0 -0.477035 10.446102 4.570798 36 1 0 3.689903 8.376067 6.689436 37 1 0 0.405219 4.750891 9.331433 38 1 0 0.122520 5.476868 11.442773 39 1 0 -0.487381 6.433533 13.626257 40 1 0 1.103993 10.240035 12.411332 41 1 0 1.708235 9.272557 10.205406 42 1 0 5.317389 8.152116 4.821915 43 1 0 5.576973 6.395814 4.960040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124944 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827028 4.932161 4.195608 0.000000 5 H 3.701984 5.067636 4.278315 0.977931 0.000000 6 N 7.610768 7.028006 3.892602 4.851447 4.161980 7 N 5.593665 5.966540 3.876380 2.772019 1.974455 8 N 5.646377 6.180017 2.862185 2.969950 2.553728 9 N 2.567174 5.635001 5.382717 4.192956 5.145283 10 N 9.353320 11.743275 12.354604 11.737284 12.702327 11 C 6.847361 6.495158 4.322599 4.049416 3.206578 12 C 6.915331 6.811091 2.892420 4.277679 3.810846 13 C 4.690868 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672699 3.696246 2.422166 2.480042 2.915572 16 C 3.529958 2.338312 3.595453 2.806035 3.125336 17 C 4.630924 1.341323 3.983327 4.131398 4.341498 18 C 5.560867 2.407731 3.567461 5.047874 5.299868 19 C 5.762693 3.569359 2.346562 4.838796 5.070183 20 C 5.092039 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000960 4.696145 2.898167 3.850845 23 C 1.714327 5.957927 7.077760 4.493882 5.399866 24 C 2.543478 6.139331 6.694447 4.927459 5.886306 25 C 3.989182 7.168899 7.759404 6.383228 7.345736 26 C 4.701613 8.069771 9.094838 7.342860 8.292090 27 C 6.077725 9.154623 10.147690 8.678330 9.634429 28 C 6.764319 9.432930 10.042263 9.152676 10.117327 29 C 6.301566 8.686978 8.858993 8.413570 9.368920 30 C 4.985122 7.535807 7.637063 7.028446 7.982462 31 C 8.197998 10.696594 11.307986 10.583767 11.548715 32 H 7.359637 6.751374 5.281388 4.629673 3.694522 33 H 7.416772 7.309838 2.677527 4.962928 4.651000 34 H 2.934864 2.588973 4.471177 2.437633 2.760689 35 H 6.167526 2.684421 4.499447 6.011996 6.316088 36 H 3.746196 5.607771 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261956 6.109948 38 H 4.422997 8.097029 9.421671 7.191104 8.108109 39 H 6.776183 9.930817 11.161850 9.469992 10.413549 40 H 7.129303 9.154555 9.010577 9.037035 9.975297 41 H 4.921204 7.096678 6.714311 6.584917 7.511484 42 H 5.274710 6.512139 2.259936 3.356485 3.552073 43 H 4.719449 6.961878 3.799332 2.588714 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617654 6.142446 0.000000 10 N 15.687051 14.232507 13.667405 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420317 12 C 1.321707 2.198746 1.341367 7.191886 14.597570 13 C 3.609449 2.431812 1.454708 4.896505 12.341253 14 C 4.488261 2.868855 2.438500 3.775516 11.377232 15 C 4.922478 3.706746 3.268939 3.606728 10.989344 16 C 5.563652 4.201018 4.199686 4.019373 11.130720 17 C 6.142131 5.139980 5.125370 4.814784 11.369246 18 C 6.390262 5.798574 5.483512 5.080204 11.231827 19 C 5.600090 5.264699 4.682385 5.041987 11.461929 20 C 4.699384 4.181907 3.470499 4.539566 11.508127 21 C 5.779414 4.328925 3.756696 2.409663 9.955122 22 C 7.087363 5.392619 5.042708 1.300335 8.874979 23 C 9.194309 7.252234 7.177297 2.307995 7.766164 24 C 9.303934 7.563772 7.249464 1.377726 6.863549 25 C 10.631861 8.976230 8.576403 2.459623 5.388564 26 C 11.808860 10.034550 9.739296 3.741037 4.831527 27 C 13.044153 11.337003 10.975079 4.879661 3.508948 28 C 13.218377 11.684897 11.179541 5.072718 2.596034 29 C 12.188288 10.800510 10.192090 4.226243 3.509628 30 C 10.859829 9.426199 8.851233 2.840471 4.833159 31 C 14.580454 13.093826 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572256 16.179647 33 H 2.152411 3.226342 2.129124 7.332490 14.510520 34 H 5.895700 4.210869 4.476897 4.112612 11.214873 35 H 7.432482 6.882884 6.562952 5.482135 10.940647 36 H 6.022576 4.875163 4.031634 2.566615 9.718063 37 H 10.053614 8.029472 8.069644 3.351218 7.730197 38 H 11.847460 9.944736 9.784565 4.095372 5.635197 39 H 13.955354 12.176190 11.878816 5.845191 3.487826 40 H 12.509881 11.279372 10.571320 4.860795 3.489042 41 H 10.082459 8.799895 8.125092 2.466783 5.651722 42 H 3.931610 3.305279 2.069690 4.942464 12.126538 43 H 4.146898 2.792821 2.085988 5.114045 12.434295 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643444 4.124106 2.680859 1.558252 0.000000 16 C 5.044060 5.059070 3.892164 2.586814 1.482898 17 C 5.750020 5.746706 4.983453 3.820583 2.455483 18 C 6.301505 5.866996 5.296092 4.364250 2.818222 19 C 5.736760 4.917234 4.478466 3.862046 2.419304 20 C 4.803514 3.856167 3.151696 2.664491 1.473072 21 C 5.478316 4.791879 2.596580 1.470828 1.576190 22 C 6.614617 6.176439 3.879822 2.616659 2.672786 23 C 8.507768 8.405661 6.081318 4.784641 4.870082 24 C 8.801032 8.378533 6.032533 4.829448 4.728080 25 C 10.201199 9.648702 7.309966 6.184378 5.971423 26 C 11.284955 10.869580 8.487014 7.328480 7.192481 27 C 12.578095 12.062122 9.691745 8.580190 8.371462 28 C 12.888233 12.166325 9.869893 8.845986 8.515233 29 C 11.961647 11.098209 8.886980 7.934161 7.522595 30 C 10.595871 9.793552 7.559028 6.563242 6.187768 31 C 14.288073 13.505553 11.231978 10.244192 9.878059 32 H 1.080307 3.136552 4.463511 4.877412 5.409330 33 H 3.151943 1.080351 2.873389 4.068338 4.438792 34 H 5.145187 5.494982 4.171292 2.767290 2.225221 35 H 7.367417 6.915523 6.323492 5.352824 3.797247 36 H 5.947501 4.884285 2.758835 2.182964 2.210341 37 H 9.279941 9.328795 7.024323 5.724129 5.842190 38 H 11.210743 10.982427 8.583657 7.380122 7.363770 39 H 13.430767 13.001976 10.606520 9.474505 9.311877 40 H 12.393072 11.380193 9.274817 8.418425 7.924790 41 H 9.920179 8.982581 6.848573 5.939011 5.479308 42 H 4.144651 2.665351 1.087160 2.176873 2.906561 43 H 3.899541 3.168856 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056137 3.629445 2.650219 22 C 3.091378 4.136461 4.653192 4.583652 3.877042 23 C 4.717546 5.571828 6.311926 6.615656 6.136516 24 C 4.830127 5.572406 6.004024 6.184091 5.776655 25 C 6.089653 6.658285 6.901672 7.105769 6.845820 26 C 7.166533 7.723472 8.080909 8.394247 8.152840 27 C 8.374510 8.828530 9.053133 9.367083 9.216984 28 C 8.649901 9.005284 9.004041 9.227815 9.162654 29 C 7.792774 8.121712 7.972612 8.082306 8.030872 30 C 6.479057 6.906807 6.853419 6.937758 6.789124 31 C 10.016966 10.301025 10.216673 10.444748 10.447306 32 H 5.567972 6.196281 6.874483 6.464323 5.641570 33 H 5.546625 6.151525 6.027437 4.908715 3.894620 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373180 3.697770 2.727721 37 H 5.536921 6.333495 7.163366 7.574208 7.140091 38 H 7.219655 7.850975 8.391744 8.768864 8.464165 39 H 9.239454 9.694883 9.991702 10.363387 10.213686 40 H 8.287934 8.528787 8.198507 8.225804 8.250247 41 H 5.925460 6.327787 6.123318 6.072030 5.924718 42 H 4.312701 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305177 7.330623 9.053266 9.468555 10.898851 33 H 5.003994 6.455426 8.789825 8.599764 9.773839 34 H 2.962806 3.063364 4.266268 4.680894 6.028086 35 H 4.866810 5.269603 6.682025 6.286932 6.999395 36 H 1.085497 2.131483 4.486515 3.911615 4.944738 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199572 7.344298 43 H 3.083856 4.111747 6.089263 6.130093 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920907 13.241755 13.624799 12.751702 11.375607 33 H 11.052178 12.175085 12.160370 11.019388 9.770331 34 H 6.958688 8.237746 8.685512 7.971875 6.641742 35 H 8.126914 8.983007 8.853380 7.840477 6.847863 36 H 6.263555 7.328273 7.311899 6.226951 4.936428 37 H 2.911913 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718242 9.743312 8.659613 7.392051 43 H 8.494871 9.710507 9.964027 9.061197 7.747570 31 32 33 34 35 31 C 0.000000 32 H 15.038345 0.000000 33 H 13.451079 4.167932 0.000000 34 H 10.082501 5.538372 6.120276 0.000000 35 H 9.980173 7.909644 7.018566 4.186001 0.000000 36 H 8.631224 6.871817 4.861306 3.973704 5.112440 37 H 6.624395 9.746577 9.767513 4.957658 7.475121 38 H 4.586959 11.773167 11.262472 6.851244 8.501575 39 H 2.673584 14.054976 13.153423 9.021923 9.904652 40 H 2.673909 13.227810 11.204155 8.587538 8.001005 41 H 4.600792 10.747708 8.889146 6.239834 6.156413 42 H 11.051675 5.193964 2.567905 4.797551 6.237050 43 H 11.325511 4.806540 3.519902 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612547 2.250493 0.000000 39 H 8.327221 4.698248 2.460648 0.000000 40 H 6.549916 6.332833 4.958746 4.300927 0.000000 41 H 4.134337 4.786141 4.295675 4.958126 2.483391 42 H 2.487268 7.485552 8.830593 10.684817 8.928122 43 H 3.236239 6.968635 8.521815 10.577387 9.503017 41 42 43 41 H 0.000000 42 H 6.577488 0.000000 43 H 7.124370 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270213 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333730906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 771. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1755 1298. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000115 -0.000000181 -0.000000945 2 9 -0.000000166 0.000001135 0.000000386 3 9 -0.000000247 0.000001426 0.000000718 4 8 -0.000000034 0.000000939 -0.000000883 5 1 -0.000000066 0.000001306 -0.000001050 6 7 -0.000000392 0.000002707 -0.000000351 7 7 -0.000000139 0.000002092 -0.000000801 8 7 -0.000000311 0.000001739 -0.000000417 9 7 0.000000198 -0.000000737 -0.000000048 10 7 0.000000546 -0.000003846 0.000000907 11 6 -0.000000305 0.000002531 -0.000000704 12 6 -0.000000400 0.000002242 -0.000000015 13 6 -0.000000150 0.000001171 -0.000000419 14 6 -0.000000053 0.000000875 -0.000000362 15 6 -0.000000159 0.000000738 0.000000223 16 6 -0.000000267 0.000000968 -0.000000018 17 6 -0.000000216 0.000001183 0.000000459 18 6 -0.000000364 0.000000917 0.000001114 19 6 -0.000000519 0.000001209 0.000001147 20 6 -0.000000211 0.000001109 0.000000756 21 6 -0.000000057 0.000000301 -0.000000047 22 6 0.000000029 -0.000000118 -0.000000238 23 6 0.000000215 -0.000000921 -0.000000804 24 6 0.000000250 -0.000001071 -0.000000332 25 6 0.000000253 -0.000001683 0.000000011 26 6 0.000000418 -0.000002125 -0.000000319 27 6 0.000000471 -0.000002801 -0.000000110 28 6 0.000000419 -0.000002842 0.000000366 29 6 0.000000301 -0.000002263 0.000000688 30 6 0.000000188 -0.000001782 0.000000494 31 6 0.000000353 -0.000003217 0.000000980 32 1 -0.000000316 0.000002882 -0.000000995 33 1 -0.000000388 0.000002170 0.000000251 34 1 -0.000000075 0.000000857 -0.000000384 35 1 -0.000000264 0.000000827 0.000001386 36 1 -0.000000053 0.000000187 0.000000224 37 1 0.000000318 -0.000001135 -0.000001094 38 1 0.000000456 -0.000002054 -0.000000751 39 1 0.000000556 -0.000003025 -0.000000275 40 1 0.000000210 -0.000002397 0.000001222 41 1 0.000000106 -0.000001429 0.000000743 42 1 -0.000000180 0.000001080 0.000000029 43 1 -0.000000070 0.000001038 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003846 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 0.000000223 RMS 0.000000056 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 119 121 159 DE= 2.59D-11 DEPred=-1.62D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00084 0.00226 0.00354 0.00628 0.00844 Eigenvalues --- 0.01174 0.01550 0.01628 0.01707 0.01814 Eigenvalues --- 0.01825 0.01919 0.01970 0.02034 0.02094 Eigenvalues --- 0.02113 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02234 0.02257 0.02271 0.02363 Eigenvalues --- 0.02498 0.02574 0.02585 0.02622 0.03054 Eigenvalues --- 0.03266 0.03600 0.04890 0.05344 0.05714 Eigenvalues --- 0.05907 0.06106 0.06799 0.07057 0.07488 Eigenvalues --- 0.07874 0.08114 0.09166 0.10533 0.12239 Eigenvalues --- 0.12996 0.14374 0.15487 0.15876 0.15941 Eigenvalues --- 0.15988 0.16003 0.16006 0.16042 0.16125 Eigenvalues --- 0.16484 0.17152 0.18393 0.19505 0.21180 Eigenvalues --- 0.21999 0.22230 0.22933 0.23110 0.23872 Eigenvalues --- 0.24027 0.24344 0.24437 0.24784 0.24987 Eigenvalues --- 0.25398 0.25715 0.26037 0.27768 0.28866 Eigenvalues --- 0.29777 0.30494 0.31348 0.32223 0.32581 Eigenvalues --- 0.33344 0.33713 0.34405 0.34718 0.34874 Eigenvalues --- 0.35123 0.35171 0.35321 0.35358 0.35420 Eigenvalues --- 0.35453 0.35535 0.35579 0.35810 0.35978 Eigenvalues --- 0.36135 0.36983 0.39582 0.40338 0.42348 Eigenvalues --- 0.42531 0.44444 0.45631 0.46008 0.46369 Eigenvalues --- 0.46820 0.48042 0.48425 0.49305 0.50341 Eigenvalues --- 0.50885 0.51785 0.52024 0.52451 0.53838 Eigenvalues --- 0.55344 0.55918 0.57065 0.59526 0.60639 Eigenvalues --- 0.64318 0.67442 1.29938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.60396914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31104 0.68896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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0.07751 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 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0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 0.00000 -0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.407246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612500 5.315357 7.281430 2 9 0 -1.115670 7.945793 3.831375 3 9 0 3.888856 9.618387 3.864485 4 8 0 3.105098 5.629125 4.901136 5 1 0 3.257148 5.388173 3.965630 6 7 0 5.277054 7.434523 0.956561 7 7 0 4.369505 6.034443 2.467807 8 7 0 4.958077 7.079229 3.088881 9 7 0 2.047212 7.544764 8.477737 10 7 0 -0.367758 9.397647 15.460555 11 6 0 4.583837 6.293997 1.190469 12 6 0 5.490525 7.902976 2.173891 13 6 0 4.934249 7.174470 4.540272 14 6 0 3.530664 6.931662 5.060429 15 6 0 2.415903 8.011403 4.920375 16 6 0 1.057802 7.521381 4.582107 17 6 0 0.114238 8.377775 4.147390 18 6 0 0.348403 9.808775 4.259109 19 6 0 1.637497 10.186836 4.203015 20 6 0 2.661774 9.350703 4.358443 21 6 0 3.062558 7.583970 6.292787 22 6 0 2.279406 6.924840 7.358517 23 6 0 0.980519 5.534060 8.859937 24 6 0 1.311184 6.769195 9.346579 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332438 6.522217 11.641486 27 6 0 -0.010156 7.052486 12.875008 28 6 0 0.268338 8.396471 13.151351 29 6 0 0.890075 9.200411 12.190013 30 6 0 1.226986 8.659685 10.958152 31 6 0 -0.084014 8.951162 14.430551 32 1 0 4.227290 5.638193 0.409535 33 1 0 6.007558 8.813870 2.438668 34 1 0 0.825968 6.470179 4.700506 35 1 0 -0.477041 10.446100 4.570789 36 1 0 3.689894 8.376071 6.689435 37 1 0 0.405204 4.750898 9.331427 38 1 0 0.122518 5.476868 11.442772 39 1 0 -0.487374 6.433530 13.626260 40 1 0 1.104003 10.240032 12.411338 41 1 0 1.708236 9.272557 10.205408 42 1 0 5.317385 8.152121 4.821918 43 1 0 5.576970 6.395819 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701986 5.067641 4.278317 0.977931 0.000000 6 N 7.610767 7.028006 3.892605 4.851445 4.161978 7 N 5.593668 5.966550 3.876388 2.772020 1.974456 8 N 5.646378 6.180019 2.862188 2.969949 2.553726 9 N 2.567173 5.635010 5.382719 4.192955 5.145284 10 N 9.353320 11.743299 12.354607 11.737283 12.702328 11 C 6.847362 6.495167 4.322607 4.049416 3.206577 12 C 6.915330 6.811086 2.892419 4.277677 3.810844 13 C 4.690870 6.139951 2.742675 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915574 16 C 3.529954 2.338312 3.595453 2.806035 3.125339 17 C 4.630918 1.341323 3.983327 4.131399 4.341503 18 C 5.560861 2.407731 3.567461 5.047874 5.299873 19 C 5.762688 3.569359 2.346562 4.838797 5.070186 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273876 2.399984 3.205473 22 C 1.743887 5.000962 4.696145 2.898167 3.850846 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139339 6.694448 4.927459 5.886307 25 C 3.989182 7.168913 7.759406 6.383227 7.345737 26 C 4.701613 8.069785 9.094840 7.342859 8.292090 27 C 6.077725 9.154641 10.147692 8.678329 9.634429 28 C 6.764319 9.432951 10.042266 9.152675 10.117328 29 C 6.301566 8.686997 8.858996 8.413569 9.368921 30 C 4.985122 7.535824 7.637065 7.028445 7.982463 31 C 8.197998 10.696617 11.307989 10.583766 11.548716 32 H 7.359639 6.751387 5.281398 4.629673 3.694522 33 H 7.416770 7.309828 2.677518 4.962926 4.650997 34 H 2.934862 2.588973 4.471177 2.437633 2.760691 35 H 6.167518 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607771 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261957 6.109950 38 H 4.422997 8.097041 9.421672 7.191104 8.108109 39 H 6.776183 9.930835 11.161853 9.469991 10.413549 40 H 7.129303 9.154576 9.010580 9.037034 9.975298 41 H 4.921204 7.096693 6.714313 6.584917 7.511485 42 H 5.274712 6.512138 2.259936 3.356486 3.552072 43 H 4.719453 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142445 0.000000 10 N 15.687051 14.232508 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896502 12.341247 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706754 3.268940 3.606731 10.989350 16 C 5.563651 4.201027 4.199687 4.019380 11.130733 17 C 6.142132 5.139991 5.125372 4.814791 11.369264 18 C 6.390265 5.798586 5.483516 5.080210 11.231844 19 C 5.600094 5.264711 4.682389 5.041991 11.461941 20 C 4.699386 4.181917 3.470502 4.539569 11.508134 21 C 5.779414 4.328928 3.756696 2.409662 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307995 7.766164 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631861 8.976232 8.576402 2.459623 5.388564 26 C 11.808859 10.034551 9.739294 3.741037 4.831527 27 C 13.044152 11.337004 10.975077 4.879660 3.508948 28 C 13.218377 11.684899 11.179538 5.072718 2.596034 29 C 12.188289 10.800513 10.192088 4.226243 3.509628 30 C 10.859829 9.426202 8.851232 2.840471 4.833159 31 C 14.580454 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510514 34 H 5.895697 4.210874 4.476896 4.112620 11.214888 35 H 7.432485 6.882896 6.562955 5.482140 10.940667 36 H 6.022577 4.875165 4.031634 2.566613 9.718060 37 H 10.053614 8.029474 8.069644 3.351218 7.730198 38 H 11.847459 9.944737 9.784564 4.095372 5.635198 39 H 13.955354 12.176191 11.878814 5.845191 3.487826 40 H 12.509882 11.279375 10.571318 4.860795 3.489042 41 H 10.082460 8.799898 8.125091 2.466784 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126532 43 H 4.146898 2.792818 2.085987 5.114040 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124103 2.680859 1.558252 0.000000 16 C 5.044066 5.059066 3.892164 2.586815 1.482898 17 C 5.750029 5.746703 4.983454 3.820583 2.455483 18 C 6.301517 5.866993 5.296093 4.364250 2.818222 19 C 5.736771 4.917233 4.478467 3.862046 2.419304 20 C 4.803523 3.856165 3.151697 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879822 2.616659 2.672786 23 C 8.507769 8.405660 6.081318 4.784641 4.870083 24 C 8.801034 8.378532 6.032531 4.829448 4.728082 25 C 10.201201 9.648700 7.309963 6.184378 5.971427 26 C 11.284956 10.869577 8.487010 7.328479 7.192485 27 C 12.578097 12.062119 9.691741 8.580189 8.371467 28 C 12.888236 12.166322 9.869888 8.845985 8.515238 29 C 11.961651 11.098206 8.886975 7.934160 7.522601 30 C 10.595875 9.793549 7.559024 6.563241 6.187774 31 C 14.288076 13.505550 11.231973 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068335 4.438785 34 H 5.145189 5.494977 4.171292 2.767290 2.225221 35 H 7.367429 6.915521 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758834 2.182964 2.210341 37 H 9.279942 9.328794 7.024324 5.724130 5.842190 38 H 11.210744 10.982424 8.583654 7.380121 7.363772 39 H 13.430769 13.001973 10.606516 9.474504 9.311882 40 H 12.393076 11.380190 9.274812 8.418424 7.924796 41 H 9.920183 8.982579 6.848569 5.939010 5.479313 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650218 22 C 3.091380 4.136462 4.653191 4.583652 3.877042 23 C 4.717547 5.571828 6.311924 6.615654 6.136516 24 C 4.830132 5.572412 6.004028 6.184093 5.776657 25 C 6.089661 6.658295 6.901680 7.105774 6.845824 26 C 7.166542 7.723483 8.080917 8.394253 8.152843 27 C 8.374521 8.828543 9.053144 9.367090 9.216989 28 C 8.649912 9.005300 9.004055 9.227824 9.162659 29 C 7.792786 8.121727 7.972626 8.082316 8.030878 30 C 6.479067 6.906820 6.853430 6.937766 6.789129 31 C 10.016979 10.301042 10.216688 10.444759 10.447312 32 H 5.567981 6.196295 6.874499 6.464338 5.641582 33 H 5.546616 6.151515 6.027427 4.908706 3.894612 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727721 37 H 5.536922 6.333494 7.163363 7.574205 7.140090 38 H 7.219662 7.850983 8.391750 8.768868 8.464167 39 H 9.239464 9.694896 9.991713 10.363395 10.213690 40 H 8.287947 8.528803 8.198522 8.225815 8.250253 41 H 5.925470 6.327800 6.123329 6.072038 5.924723 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305181 7.330626 9.053268 9.468558 10.898855 33 H 5.003990 6.455423 8.789823 8.599760 9.773835 34 H 2.962807 3.063368 4.266272 4.680902 6.028097 35 H 4.866809 5.269602 6.682022 6.286935 6.999403 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083855 4.111746 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920910 13.241759 13.624804 12.751709 11.375613 33 H 11.052174 12.175079 12.160365 11.019383 9.770326 34 H 6.958699 8.237758 8.685525 7.971888 6.641753 35 H 8.126923 8.983020 8.853396 7.840493 6.847875 36 H 6.263553 7.328271 7.311896 6.226948 4.936425 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603068 9.718237 9.743307 8.659608 7.392046 43 H 8.494864 9.710498 9.964017 9.061187 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082515 5.538377 6.120268 0.000000 35 H 9.980191 7.909661 7.018557 4.186001 0.000000 36 H 8.631221 6.871821 4.861303 3.973705 5.112439 37 H 6.624396 9.746579 9.767511 4.957661 7.475116 38 H 4.586959 11.773169 11.262468 6.851253 8.501582 39 H 2.673585 14.054980 13.153418 9.021935 9.904665 40 H 2.673909 13.227817 11.204149 8.587551 8.001024 41 H 4.600792 10.747715 8.889141 6.239845 6.156425 42 H 11.051669 5.193964 2.567905 4.797550 6.237049 43 H 11.325500 4.806538 3.519906 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612546 2.250494 0.000000 39 H 8.327219 4.698249 2.460648 0.000000 40 H 6.549913 6.332833 4.958746 4.300927 0.000000 41 H 4.134334 4.786141 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830590 10.684813 8.928116 43 H 3.236238 6.968636 8.521809 10.577378 9.503007 41 42 43 41 H 0.000000 42 H 6.577484 0.000000 43 H 7.124362 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329790271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2474 1700. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000200 -0.000000969 2 9 -0.000000291 0.000001115 0.000000368 3 9 -0.000000429 0.000001373 0.000000773 4 8 -0.000000005 0.000000905 -0.000000913 5 1 -0.000000089 0.000001328 -0.000001012 6 7 -0.000000416 0.000002725 -0.000000232 7 7 -0.000000245 0.000001964 -0.000000803 8 7 -0.000000250 0.000001825 -0.000000416 9 7 0.000000047 -0.000000660 0.000000091 10 7 0.000000472 -0.000003784 0.000000979 11 6 -0.000000335 0.000002654 -0.000000746 12 6 -0.000000283 0.000002199 -0.000000142 13 6 -0.000000151 0.000001187 -0.000000333 14 6 -0.000000100 0.000000849 -0.000000400 15 6 -0.000000194 0.000000998 0.000000112 16 6 -0.000000061 0.000000873 0.000000099 17 6 -0.000000282 0.000000992 0.000000500 18 6 -0.000000264 0.000001096 0.000001017 19 6 -0.000000125 0.000001032 0.000001165 20 6 -0.000000333 0.000001175 0.000000684 21 6 -0.000000038 0.000000326 -0.000000059 22 6 0.000000090 -0.000000265 -0.000000339 23 6 0.000000303 -0.000000832 -0.000000764 24 6 0.000000185 -0.000001098 -0.000000261 25 6 0.000000295 -0.000001662 -0.000000058 26 6 0.000000420 -0.000002094 -0.000000379 27 6 0.000000443 -0.000002608 -0.000000050 28 6 0.000000370 -0.000002757 0.000000519 29 6 0.000000253 -0.000002365 0.000000824 30 6 0.000000208 -0.000001854 0.000000520 31 6 0.000000493 -0.000003410 0.000000621 32 1 -0.000000342 0.000002904 -0.000000969 33 1 -0.000000396 0.000002116 0.000000250 34 1 -0.000000099 0.000000874 -0.000000389 35 1 -0.000000389 0.000000891 0.000001436 36 1 -0.000000058 0.000000187 0.000000234 37 1 0.000000334 -0.000001136 -0.000001100 38 1 0.000000435 -0.000002067 -0.000000764 39 1 0.000000535 -0.000003022 -0.000000310 40 1 0.000000226 -0.000002424 0.000001207 41 1 0.000000135 -0.000001433 0.000000750 42 1 -0.000000186 0.000001070 0.000000014 43 1 -0.000000045 0.000001013 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003784 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 0.000000177 RMS 0.000000030 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 119 121 160 DE= 1.82D-11 DEPred=-7.41D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00072 0.00225 0.00363 0.00626 0.00844 Eigenvalues --- 0.01158 0.01547 0.01626 0.01704 0.01793 Eigenvalues --- 0.01822 0.01917 0.01970 0.02034 0.02094 Eigenvalues --- 0.02113 0.02144 0.02156 0.02187 0.02197 Eigenvalues --- 0.02206 0.02216 0.02254 0.02271 0.02360 Eigenvalues --- 0.02498 0.02574 0.02581 0.02622 0.03035 Eigenvalues --- 0.03167 0.03595 0.04860 0.05317 0.05708 Eigenvalues --- 0.05936 0.06100 0.06799 0.07061 0.07492 Eigenvalues --- 0.07874 0.08121 0.09164 0.10528 0.12232 Eigenvalues --- 0.12989 0.14371 0.15490 0.15871 0.15930 Eigenvalues --- 0.15984 0.16000 0.16006 0.16038 0.16110 Eigenvalues --- 0.16484 0.17080 0.18391 0.19439 0.21180 Eigenvalues --- 0.22000 0.22214 0.22913 0.23114 0.23861 Eigenvalues --- 0.24030 0.24345 0.24425 0.24786 0.24986 Eigenvalues --- 0.25393 0.25664 0.26018 0.27704 0.28800 Eigenvalues --- 0.29668 0.30547 0.31273 0.32046 0.32581 Eigenvalues --- 0.33306 0.33764 0.34375 0.34717 0.34889 Eigenvalues --- 0.35122 0.35187 0.35322 0.35359 0.35419 Eigenvalues --- 0.35453 0.35535 0.35572 0.35812 0.35978 Eigenvalues --- 0.36130 0.37184 0.39187 0.40286 0.42349 Eigenvalues --- 0.42530 0.44433 0.45634 0.46026 0.46369 Eigenvalues --- 0.46820 0.47887 0.48417 0.49178 0.50331 Eigenvalues --- 0.50726 0.51617 0.52043 0.52164 0.53620 Eigenvalues --- 0.55280 0.55468 0.56879 0.59194 0.60669 Eigenvalues --- 0.64313 0.67764 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.01960836D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94302 0.05698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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1.87039 A3 1.79462 0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 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0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.351422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612509 5.315354 7.281433 2 9 0 -1.115669 7.945795 3.831383 3 9 0 3.888859 9.618384 3.864486 4 8 0 3.105098 5.629124 4.901136 5 1 0 3.257144 5.388173 3.965628 6 7 0 5.277050 7.434525 0.956559 7 7 0 4.369495 6.034448 2.467804 8 7 0 4.958075 7.079229 3.088879 9 7 0 2.047215 7.544763 8.477738 10 7 0 -0.367770 9.397650 15.460549 11 6 0 4.583826 6.294003 1.190466 12 6 0 5.490527 7.902974 2.173890 13 6 0 4.934251 7.174467 4.540270 14 6 0 3.530666 6.931660 5.060429 15 6 0 2.415906 8.011403 4.920378 16 6 0 1.057804 7.521382 4.582112 17 6 0 0.114240 8.377776 4.147395 18 6 0 0.348407 9.808776 4.259112 19 6 0 1.637501 10.186836 4.203016 20 6 0 2.661778 9.350701 4.358445 21 6 0 3.062563 7.583968 6.292788 22 6 0 2.279411 6.924838 7.358519 23 6 0 0.980527 5.534057 8.859940 24 6 0 1.311188 6.769194 9.346580 25 6 0 0.950139 7.317846 10.667414 26 6 0 0.332441 6.522216 11.641487 27 6 0 -0.010156 7.052486 12.875007 28 6 0 0.268333 8.396472 13.151349 29 6 0 0.890067 9.200413 12.190010 30 6 0 1.226981 8.659686 10.958150 31 6 0 -0.084023 8.951165 14.430546 32 1 0 4.227274 5.638203 0.409531 33 1 0 6.007567 8.813864 2.438667 34 1 0 0.825969 6.470180 4.700513 35 1 0 -0.477036 10.446103 4.570792 36 1 0 3.689900 8.376068 6.689436 37 1 0 0.405212 4.750894 9.331430 38 1 0 0.122525 5.476866 11.442775 39 1 0 -0.487373 6.433530 13.626260 40 1 0 1.103991 10.240035 12.411333 41 1 0 1.708230 9.272559 10.205405 42 1 0 5.317388 8.152117 4.821917 43 1 0 5.576972 6.395815 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124941 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827028 4.932161 4.195607 0.000000 5 H 3.701984 5.067637 4.278315 0.977931 0.000000 6 N 7.610767 7.028006 3.892602 4.851447 4.161980 7 N 5.593666 5.966542 3.876381 2.772019 1.974455 8 N 5.646377 6.180018 2.862185 2.969950 2.553727 9 N 2.567174 5.635005 5.382718 4.192955 5.145284 10 N 9.353320 11.743285 12.354606 11.737283 12.702327 11 C 6.847361 6.495161 4.322600 4.049416 3.206577 12 C 6.915330 6.811090 2.892419 4.277678 3.810846 13 C 4.690868 6.139951 2.742674 2.421592 2.516693 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672698 3.696246 2.422166 2.480042 2.915572 16 C 3.529956 2.338313 3.595453 2.806035 3.125337 17 C 4.630921 1.341323 3.983327 4.131398 4.341499 18 C 5.560865 2.407732 3.567461 5.047874 5.299869 19 C 5.762691 3.569359 2.346561 4.838796 5.070183 20 C 5.092038 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862824 3.273876 2.399984 3.205472 22 C 1.743887 5.000961 4.696145 2.898167 3.850845 23 C 1.714327 5.957927 7.077760 4.493882 5.399866 24 C 2.543478 6.139334 6.694448 4.927459 5.886307 25 C 3.989182 7.168905 7.759405 6.383227 7.345736 26 C 4.701613 8.069778 9.094840 7.342859 8.292090 27 C 6.077725 9.154632 10.147692 8.678329 9.634429 28 C 6.764319 9.432939 10.042266 9.152676 10.117327 29 C 6.301566 8.686984 8.858995 8.413570 9.368921 30 C 4.985122 7.535812 7.637065 7.028446 7.982463 31 C 8.197998 10.696603 11.307989 10.583767 11.548715 32 H 7.359637 6.751377 5.281390 4.629673 3.694522 33 H 7.416771 7.309836 2.677524 4.962927 4.650999 34 H 2.934862 2.588973 4.471177 2.437633 2.760690 35 H 6.167524 2.684422 4.499447 6.011996 6.316088 36 H 3.746196 5.607771 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261956 6.109948 38 H 4.422997 8.097037 9.421672 7.191103 8.108108 39 H 6.776183 9.930827 11.161852 9.469991 10.413548 40 H 7.129303 9.154560 9.010579 9.037035 9.975298 41 H 4.921204 7.096680 6.714313 6.584917 7.511485 42 H 5.274710 6.512139 2.259936 3.356485 3.552072 43 H 4.719450 6.961879 3.799332 2.588714 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617654 6.142445 0.000000 10 N 15.687051 14.232507 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420318 12 C 1.321707 2.198747 1.341367 7.191885 14.597569 13 C 3.609449 2.431812 1.454708 4.896504 12.341250 14 C 4.488260 2.868856 2.438500 3.775516 11.377232 15 C 4.922479 3.706748 3.268939 3.606729 10.989347 16 C 5.563652 4.201021 4.199686 4.019376 11.130725 17 C 6.142131 5.139982 5.125371 4.814787 11.369253 18 C 6.390262 5.798576 5.483513 5.080208 11.231836 19 C 5.600090 5.264701 4.682386 5.041990 11.461936 20 C 4.699384 4.181909 3.470500 4.539568 11.508131 21 C 5.779414 4.328925 3.756696 2.409663 9.955122 22 C 7.087363 5.392620 5.042708 1.300335 8.874979 23 C 9.194309 7.252234 7.177297 2.307995 7.766164 24 C 9.303934 7.563773 7.249464 1.377726 6.863549 25 C 10.631861 8.976230 8.576402 2.459623 5.388564 26 C 11.808859 10.034550 9.739295 3.741037 4.831527 27 C 13.044152 11.337003 10.975078 4.879660 3.508947 28 C 13.218377 11.684897 11.179540 5.072718 2.596034 29 C 12.188289 10.800511 10.192090 4.226243 3.509628 30 C 10.859829 9.426200 8.851233 2.840472 4.833159 31 C 14.580454 13.093826 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572257 16.179648 33 H 2.152411 3.226342 2.129124 7.332489 14.510518 34 H 5.895700 4.210871 4.476897 4.112615 11.214877 35 H 7.432482 6.882886 6.562952 5.482138 10.940658 36 H 6.022576 4.875163 4.031634 2.566614 9.718063 37 H 10.053614 8.029472 8.069644 3.351218 7.730197 38 H 11.847459 9.944735 9.784563 4.095371 5.635197 39 H 13.955354 12.176190 11.878815 5.845191 3.487826 40 H 12.509882 11.279373 10.571320 4.860796 3.489042 41 H 10.082460 8.799896 8.125093 2.466784 5.651722 42 H 3.931610 3.305279 2.069690 4.942463 12.126536 43 H 4.146898 2.792820 2.085988 5.114044 12.434291 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643445 4.124106 2.680859 1.558252 0.000000 16 C 5.044062 5.059069 3.892164 2.586814 1.482898 17 C 5.750022 5.746706 4.983454 3.820583 2.455483 18 C 6.301507 5.866995 5.296092 4.364250 2.818222 19 C 5.736762 4.917233 4.478466 3.862046 2.419304 20 C 4.803516 3.856166 3.151696 2.664491 1.473072 21 C 5.478316 4.791878 2.596580 1.470828 1.576190 22 C 6.614617 6.176439 3.879822 2.616659 2.672786 23 C 8.507768 8.405661 6.081318 4.784641 4.870082 24 C 8.801032 8.378533 6.032532 4.829448 4.728081 25 C 10.201199 9.648701 7.309965 6.184378 5.971424 26 C 11.284955 10.869578 8.487012 7.328479 7.192483 27 C 12.578095 12.062121 9.691743 8.580189 8.371465 28 C 12.888234 12.166324 9.869892 8.845986 8.515235 29 C 11.961648 11.098208 8.886979 7.934161 7.522597 30 C 10.595872 9.793552 7.559028 6.563242 6.187770 31 C 14.288074 13.505552 11.231976 10.244192 9.878062 32 H 1.080307 3.136552 4.463511 4.877412 5.409332 33 H 3.151943 1.080351 2.873389 4.068337 4.438791 34 H 5.145188 5.494981 4.171292 2.767290 2.225221 35 H 7.367419 6.915522 6.323492 5.352824 3.797247 36 H 5.947501 4.884284 2.758835 2.182964 2.210341 37 H 9.279941 9.328795 7.024323 5.724129 5.842190 38 H 11.210743 10.982425 8.583654 7.380121 7.363771 39 H 13.430767 13.001975 10.606517 9.474504 9.311880 40 H 12.393074 11.380193 9.274817 8.418425 7.924792 41 H 9.920180 8.982582 6.848573 5.939011 5.479309 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056138 3.629444 2.650219 22 C 3.091379 4.136461 4.653192 4.583653 3.877043 23 C 4.717546 5.571828 6.311926 6.615656 6.136516 24 C 4.830129 5.572409 6.004027 6.184093 5.776657 25 C 6.089656 6.658289 6.901677 7.105772 6.845823 26 C 7.166537 7.723479 8.080915 8.394252 8.152842 27 C 8.374515 8.828537 9.053140 9.367089 9.216987 28 C 8.649905 9.005291 9.004048 9.227821 9.162657 29 C 7.792778 8.121717 7.972618 8.082311 8.030875 30 C 6.479059 6.906811 6.853423 6.937762 6.789127 31 C 10.016971 10.301033 10.216681 10.444755 10.447310 32 H 5.567974 6.196285 6.874486 6.464326 5.641573 33 H 5.546623 6.151523 6.027434 4.908712 3.894618 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727721 37 H 5.536921 6.333494 7.163366 7.574208 7.140091 38 H 7.219659 7.850981 8.391750 8.768869 8.464167 39 H 9.239459 9.694891 9.991711 10.363394 10.213689 40 H 8.287938 8.528791 8.198512 8.225809 8.250250 41 H 5.925462 6.327789 6.123320 6.072032 5.924720 42 H 4.312701 5.251538 5.268021 4.250257 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305178 7.330623 9.053266 9.468556 10.898852 33 H 5.003993 6.455425 8.789824 8.599763 9.773838 34 H 2.962806 3.063365 4.266268 4.680896 6.028089 35 H 4.866810 5.269604 6.682026 6.286935 6.999400 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293334 4.840446 2.722219 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471479 3.734006 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478289 6.199572 7.344297 43 H 3.083856 4.111746 6.089263 6.130092 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241756 13.624800 12.751704 11.375609 33 H 11.052176 12.175083 12.160369 11.019388 9.770330 34 H 6.958692 8.237751 8.685516 7.971878 6.641744 35 H 8.126922 8.983017 8.853389 7.840484 6.847868 36 H 6.263554 7.328272 7.311898 6.226951 4.936428 37 H 2.911914 4.245797 5.282116 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718239 9.743310 8.659612 7.392050 43 H 8.494867 9.710503 9.964023 9.061195 7.747568 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451078 4.167932 0.000000 34 H 10.082506 5.538374 6.120275 0.000000 35 H 9.980183 7.909648 7.018564 4.186002 0.000000 36 H 8.631223 6.871818 4.861305 3.973704 5.112440 37 H 6.624395 9.746577 9.767512 4.957658 7.475121 38 H 4.586959 11.773167 11.262470 6.851248 8.501584 39 H 2.673584 14.054977 13.153421 9.021928 9.904663 40 H 2.673909 13.227812 11.204155 8.587540 8.001012 41 H 4.600792 10.747710 8.889146 6.239835 6.156415 42 H 11.051673 5.193964 2.567905 4.797551 6.237049 43 H 11.325507 4.806540 3.519903 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612546 2.250494 0.000000 39 H 8.327220 4.698248 2.460649 0.000000 40 H 6.549916 6.332832 4.958746 4.300927 0.000000 41 H 4.134338 4.786140 4.295675 4.958126 2.483392 42 H 2.487267 7.485552 8.830590 10.684814 8.928122 43 H 3.236239 6.968636 8.521811 10.577382 9.503016 41 42 43 41 H 0.000000 42 H 6.577489 0.000000 43 H 7.124369 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637334 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332637536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3075 445. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000123 -0.000000204 -0.000000916 2 9 -0.000000247 0.000001136 0.000000358 3 9 -0.000000407 0.000001376 0.000000796 4 8 -0.000000027 0.000000885 -0.000000898 5 1 -0.000000065 0.000001327 -0.000001001 6 7 -0.000000420 0.000002730 -0.000000206 7 7 -0.000000178 0.000001941 -0.000000853 8 7 -0.000000217 0.000001873 -0.000000415 9 7 0.000000124 -0.000000686 0.000000078 10 7 0.000000519 -0.000003810 0.000000981 11 6 -0.000000254 0.000002555 -0.000000749 12 6 -0.000000429 0.000002268 -0.000000165 13 6 -0.000000129 0.000001166 -0.000000356 14 6 -0.000000140 0.000000851 -0.000000411 15 6 -0.000000142 0.000001004 0.000000153 16 6 -0.000000086 0.000000906 0.000000093 17 6 -0.000000311 0.000000927 0.000000462 18 6 -0.000000237 0.000001184 0.000001069 19 6 -0.000000177 0.000000922 0.000001173 20 6 -0.000000346 0.000001233 0.000000645 21 6 -0.000000042 0.000000349 -0.000000053 22 6 0.000000064 -0.000000194 -0.000000358 23 6 0.000000239 -0.000000848 -0.000000787 24 6 0.000000201 -0.000001124 -0.000000263 25 6 0.000000283 -0.000001678 -0.000000063 26 6 0.000000391 -0.000002108 -0.000000383 27 6 0.000000430 -0.000002717 -0.000000081 28 6 0.000000398 -0.000002774 0.000000495 29 6 0.000000318 -0.000002316 0.000000751 30 6 0.000000219 -0.000001833 0.000000519 31 6 0.000000421 -0.000003331 0.000000730 32 1 -0.000000317 0.000002881 -0.000000970 33 1 -0.000000417 0.000002134 0.000000260 34 1 -0.000000100 0.000000861 -0.000000403 35 1 -0.000000393 0.000000876 0.000001430 36 1 -0.000000059 0.000000174 0.000000238 37 1 0.000000333 -0.000001131 -0.000001103 38 1 0.000000414 -0.000002048 -0.000000755 39 1 0.000000522 -0.000003029 -0.000000308 40 1 0.000000251 -0.000002410 0.000001219 41 1 0.000000137 -0.000001431 0.000000769 42 1 -0.000000175 0.000001082 0.000000019 43 1 -0.000000075 0.000001029 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 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 0.000000206 RMS 0.000000055 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 119 121 161 DE= -3.64D-11 DEPred=-1.35D-12 R= 2.69D+01 Trust test= 2.69D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00061 0.00225 0.00345 0.00632 0.00848 Eigenvalues --- 0.01127 0.01547 0.01625 0.01705 0.01774 Eigenvalues --- 0.01823 0.01917 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02211 0.02253 0.02271 0.02360 Eigenvalues --- 0.02498 0.02572 0.02574 0.02621 0.02988 Eigenvalues --- 0.03156 0.03596 0.04857 0.05310 0.05702 Eigenvalues --- 0.05945 0.06099 0.06799 0.07072 0.07492 Eigenvalues --- 0.07874 0.08132 0.09163 0.10523 0.12243 Eigenvalues --- 0.12990 0.14371 0.15499 0.15865 0.15919 Eigenvalues --- 0.15980 0.15998 0.16006 0.16037 0.16101 Eigenvalues --- 0.16484 0.17020 0.18393 0.19375 0.21177 Eigenvalues --- 0.22002 0.22195 0.22895 0.23151 0.23852 Eigenvalues --- 0.24032 0.24346 0.24406 0.24789 0.24987 Eigenvalues --- 0.25390 0.25622 0.26004 0.27631 0.28724 Eigenvalues --- 0.29554 0.30568 0.31223 0.31942 0.32582 Eigenvalues --- 0.33280 0.33870 0.34361 0.34714 0.34903 Eigenvalues --- 0.35120 0.35199 0.35323 0.35360 0.35418 Eigenvalues --- 0.35453 0.35539 0.35575 0.35814 0.35977 Eigenvalues --- 0.36127 0.37395 0.38998 0.40271 0.42349 Eigenvalues --- 0.42529 0.44443 0.45644 0.46075 0.46366 Eigenvalues --- 0.46853 0.47736 0.48445 0.49040 0.50302 Eigenvalues --- 0.50621 0.51532 0.52044 0.52108 0.53665 Eigenvalues --- 0.55127 0.55421 0.56854 0.59120 0.60720 Eigenvalues --- 0.64308 0.68204 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.02936414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.10027451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60353 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79463 A4 1.79465 -0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99298 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10660 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12688 0.00000 0.00000 0.00001 0.00001 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D41 2.45296 0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 0.00000 0.00000 -0.00001 -0.00001 0.27820 D49 -0.28932 0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 0.00000 0.00000 -0.00001 -0.00001 2.28819 D52 -0.83869 0.00000 0.00000 -0.00001 -0.00001 -0.83869 D53 0.07751 0.00000 0.00000 0.00001 0.00001 0.07752 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 0.00001 0.00001 1.24707 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00001 -0.00001 -0.12655 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19190 -0.00000 0.00000 -0.00001 -0.00001 1.19188 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96273 D79 -2.74183 -0.00000 0.00000 -0.00001 -0.00001 -2.74184 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00001 0.00001 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00002 -0.00002 -3.12684 D84 0.00699 0.00000 0.00000 -0.00001 -0.00001 0.00698 D85 -3.01773 -0.00000 0.00000 -0.00014 -0.00014 -3.01787 D86 0.12477 -0.00000 0.00000 -0.00014 -0.00014 0.12463 D87 0.13197 -0.00000 0.00000 -0.00015 -0.00015 0.13183 D88 -3.00872 -0.00000 0.00000 -0.00015 -0.00015 -3.00887 D89 -3.13357 -0.00000 0.00000 -0.00001 -0.00001 -3.13358 D90 0.01695 -0.00000 0.00000 -0.00002 -0.00002 0.01694 D91 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00712 D92 -3.12554 -0.00000 0.00000 -0.00002 -0.00002 -3.12555 D93 3.13508 0.00000 0.00000 0.00001 0.00001 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00001 0.00001 -0.00563 D96 3.13735 -0.00000 0.00000 0.00001 0.00001 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00001 0.00001 3.12913 D100 -0.00813 -0.00000 0.00000 0.00001 0.00001 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00001 0.00001 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-4.940672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612527 5.315361 7.281435 2 9 0 -1.115687 7.945724 3.831372 3 9 0 3.888810 9.618403 3.864459 4 8 0 3.105124 5.629138 4.901145 5 1 0 3.257197 5.388172 3.965646 6 7 0 5.277037 7.434525 0.956558 7 7 0 4.369565 6.034422 2.467827 8 7 0 4.958084 7.079250 3.088884 9 7 0 2.047210 7.544775 8.477736 10 7 0 -0.367731 9.397639 15.460568 11 6 0 4.583882 6.293966 1.190485 12 6 0 5.490486 7.903010 2.173879 13 6 0 4.934250 7.174512 4.540273 14 6 0 3.530668 6.931683 5.060429 15 6 0 2.415887 8.011403 4.920368 16 6 0 1.057794 7.521355 4.582103 17 6 0 0.114213 8.377730 4.147384 18 6 0 0.348355 9.808735 4.259095 19 6 0 1.637442 10.186815 4.202993 20 6 0 2.661735 9.350702 4.358425 21 6 0 3.062549 7.583992 6.292783 22 6 0 2.279410 6.924853 7.358517 23 6 0 0.980543 5.534059 8.859941 24 6 0 1.311191 6.769200 9.346580 25 6 0 0.950143 7.317850 10.667415 26 6 0 0.332302 6.522260 11.641432 27 6 0 -0.010286 7.052526 12.874956 28 6 0 0.268354 8.396469 13.151359 29 6 0 0.890226 9.200370 12.190076 30 6 0 1.227130 8.659647 10.958212 31 6 0 -0.083993 8.951158 14.430561 32 1 0 4.227369 5.638130 0.409561 33 1 0 6.007472 8.813936 2.438639 34 1 0 0.825980 6.470149 4.700507 35 1 0 -0.477098 10.446048 4.570776 36 1 0 3.689871 8.376106 6.689426 37 1 0 0.405249 4.750884 9.331436 38 1 0 0.122255 5.476946 11.442669 39 1 0 -0.487615 6.433601 13.626163 40 1 0 1.104265 10.239959 12.411446 41 1 0 1.708484 9.272489 10.205511 42 1 0 5.317367 8.152173 4.821907 43 1 0 5.576984 6.395878 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827027 4.932163 4.195607 0.000000 5 H 3.701985 5.067664 4.278321 0.977931 0.000000 6 N 7.610753 7.028002 3.892607 4.851433 4.161963 7 N 5.593669 5.966601 3.876419 2.772022 1.974453 8 N 5.646374 6.180030 2.862196 2.969946 2.553718 9 N 2.567173 5.635014 5.382727 4.192953 5.145286 10 N 9.353322 11.743325 12.354620 11.737280 12.702329 11 C 6.847356 6.495204 4.322632 4.049410 3.206568 12 C 6.915318 6.811067 2.892403 4.277666 3.810829 13 C 4.690869 6.139955 2.742676 2.421593 2.516687 14 C 3.350318 4.911973 2.962612 1.379523 1.912005 15 C 3.672693 3.696247 2.422167 2.480041 2.915585 16 C 3.529947 2.338313 3.595452 2.806035 3.125358 17 C 4.630910 1.341323 3.983327 4.131399 4.341524 18 C 5.560853 2.407732 3.567462 5.047874 5.299892 19 C 5.762681 3.569358 2.346562 4.838794 5.070199 20 C 5.092034 4.064562 1.349585 3.786975 4.026227 21 C 2.868220 4.862824 3.273880 2.399984 3.205476 22 C 1.743887 5.000961 4.696149 2.898165 3.850848 23 C 1.714327 5.957921 7.077763 4.493879 5.399867 24 C 2.543478 6.139337 6.694455 4.927457 5.886309 25 C 3.989183 7.168917 7.759415 6.383225 7.345738 26 C 4.701612 8.069693 9.094842 7.342866 8.292096 27 C 6.077725 9.154568 10.147695 8.678333 9.634434 28 C 6.764321 9.432969 10.042278 9.152673 10.117330 29 C 6.301569 8.687103 8.859015 8.413560 9.368920 30 C 4.985125 7.535936 7.637086 7.028435 7.982462 31 C 8.198000 10.696639 11.308001 10.583763 11.548717 32 H 7.359635 6.751446 5.281430 4.629669 3.694516 33 H 7.416754 7.309781 2.677473 4.962913 4.650981 34 H 2.934856 2.588975 4.471175 2.437632 2.760709 35 H 6.167509 2.684424 4.499448 6.011995 6.316111 36 H 3.746198 5.607770 3.092461 3.329521 4.066194 37 H 2.445130 6.539951 8.106527 5.261952 6.109947 38 H 4.422996 8.096864 9.421670 7.191120 8.108120 39 H 6.776182 9.930706 11.161851 9.469999 10.413555 40 H 7.129307 9.154746 9.010606 9.037020 9.975294 41 H 4.921209 7.096893 6.714344 6.584900 7.511481 42 H 5.274715 6.512140 2.259937 3.356487 3.552068 43 H 4.719451 6.961883 3.799334 2.588717 2.717673 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186090 6.617667 6.142446 0.000000 10 N 15.687050 14.232516 13.667400 7.617413 0.000000 11 C 1.355014 1.320946 2.088209 7.816858 15.420329 12 C 1.321707 2.198747 1.341367 7.191877 14.597559 13 C 3.609449 2.431811 1.454707 4.896500 12.341238 14 C 4.488253 2.868869 2.438500 3.775516 11.377229 15 C 4.922475 3.706786 3.268946 3.606735 10.989359 16 C 5.563644 4.201067 4.199693 4.019384 11.130748 17 C 6.142130 5.140041 5.125384 4.814794 11.369284 18 C 6.390268 5.798638 5.483529 5.080213 11.231865 19 C 5.600098 5.264757 4.682400 5.041995 11.461959 20 C 4.699387 4.181956 3.470512 4.539575 11.508147 21 C 5.779411 4.328942 3.756699 2.409663 9.955121 22 C 7.087356 5.392631 5.042708 1.300335 8.874979 23 C 9.194298 7.252238 7.177294 2.307994 7.766168 24 C 9.303928 7.563782 7.249464 1.377726 6.863550 25 C 10.631857 8.976240 8.576402 2.459623 5.388565 26 C 11.808860 10.034566 9.739311 3.741044 4.831527 27 C 13.044153 11.337017 10.975091 4.879665 3.508947 28 C 13.218375 11.684907 11.179537 5.072717 2.596034 29 C 12.188283 10.800516 10.192072 4.226236 3.509628 30 C 10.859823 9.426205 8.851215 2.840463 4.833159 31 C 14.580452 13.093835 12.552300 6.477349 1.157915 32 H 2.151289 2.100887 3.128824 8.572271 16.179668 33 H 2.152411 3.226343 2.129125 7.332472 14.510498 34 H 5.895684 4.210905 4.476898 4.112625 11.214903 35 H 7.432491 6.882949 6.562968 5.482140 10.940690 36 H 6.022578 4.875178 4.031638 2.566613 9.718056 37 H 10.053599 8.029471 8.069638 3.351219 7.730206 38 H 11.847465 9.944758 9.784598 4.095387 5.635195 39 H 13.955356 12.176207 11.878837 5.845198 3.487826 40 H 12.509874 11.279374 10.571290 4.860785 3.489043 41 H 10.082451 8.799897 8.125059 2.466766 5.651722 42 H 3.931612 3.305282 2.069690 4.942464 12.126526 43 H 4.146902 2.792801 2.085986 5.114031 12.434262 11 12 13 14 15 11 C 0.000000 12 C 2.092372 0.000000 13 C 3.481264 2.537701 0.000000 14 C 4.061085 3.621675 1.516433 0.000000 15 C 4.643470 4.124088 2.680860 1.558251 0.000000 16 C 5.044091 5.059047 3.892166 2.586815 1.482898 17 C 5.750066 5.746684 4.983457 3.820584 2.455484 18 C 6.301560 5.866977 5.296095 4.364250 2.818222 19 C 5.736810 4.917216 4.478467 3.862044 2.419302 20 C 4.803554 3.856149 3.151698 2.664490 1.473073 21 C 5.478327 4.791869 2.596580 1.470828 1.576190 22 C 6.614623 6.176428 3.879820 2.616658 2.672787 23 C 8.507765 8.405649 6.081317 4.784640 4.870081 24 C 8.801037 8.378524 6.032531 4.829448 4.728084 25 C 10.201206 9.648693 7.309961 6.184378 5.971430 26 C 11.284961 10.869585 8.487038 7.328490 7.192467 27 C 12.578102 12.062124 9.691762 8.580197 8.371453 28 C 12.888243 12.166315 9.869882 8.845984 8.515245 29 C 11.961659 11.098186 8.886941 7.934150 7.522629 30 C 10.595882 9.793528 7.558988 6.563230 6.187805 31 C 14.288084 13.505542 11.231965 10.244190 9.878073 32 H 1.080307 3.136553 4.463510 4.877422 5.409368 33 H 3.151944 1.080351 2.873392 4.068319 4.438752 34 H 5.145204 5.494957 4.171293 2.767290 2.225221 35 H 7.367474 6.915505 6.323493 5.352823 3.797246 36 H 5.947513 4.884280 2.758834 2.182964 2.210342 37 H 9.279934 9.328781 7.024320 5.724127 5.842190 38 H 11.210750 10.982448 8.583711 7.380144 7.363738 39 H 13.430774 13.001987 10.606553 9.474518 9.311856 40 H 12.393086 11.380160 9.274757 8.418407 7.924839 41 H 9.920192 8.982545 6.848503 5.938989 5.479370 42 H 4.144655 2.665352 1.087160 2.176874 2.906561 43 H 3.899531 3.168870 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753978 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331322 0.000000 21 C 2.636170 3.731681 4.056133 3.629440 2.650218 22 C 3.091380 4.136460 4.653189 4.583650 3.877044 23 C 4.717543 5.571821 6.311918 6.615650 6.136516 24 C 4.830133 5.572411 6.004026 6.184094 5.776661 25 C 6.089665 6.658298 6.901683 7.105779 6.845831 26 C 7.166495 7.723411 8.080846 8.394208 8.152824 27 C 8.374485 8.828487 9.053086 9.367054 9.216974 28 C 8.649924 9.005314 9.004069 9.227838 9.162670 29 C 7.792844 8.121812 7.972716 8.082382 8.030916 30 C 6.479131 6.906912 6.853526 6.937837 6.789171 31 C 10.016992 10.301060 10.216706 10.444775 10.447324 32 H 5.568020 6.196351 6.874561 6.464393 5.641624 33 H 5.546577 6.151470 6.027378 4.908656 3.894567 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478396 4.387175 4.373175 3.697766 2.727722 37 H 5.536921 6.333492 7.163361 7.574205 7.140091 38 H 7.219571 7.850847 8.391618 8.768784 8.464128 39 H 9.239400 9.694797 9.991614 10.363331 10.213661 40 H 8.288038 8.528940 8.198670 8.225923 8.250312 41 H 5.925587 6.327969 6.123510 6.072171 5.924797 42 H 4.312702 5.251539 5.268020 4.250255 2.950199 43 H 4.672540 5.867712 6.283113 5.519451 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889381 2.423972 0.000000 24 C 3.613423 2.216770 1.368108 0.000000 25 C 4.865234 3.587507 2.539645 1.475120 0.000000 26 C 6.098326 4.721935 3.022160 2.507099 1.401213 27 C 7.283528 5.974119 4.405431 3.778360 2.421994 28 C 7.450351 6.306110 5.207386 4.267535 2.792532 29 C 6.489202 5.518312 4.953765 3.764740 2.421976 30 C 5.127575 4.132143 3.772644 2.485601 1.400608 31 C 8.831382 7.726926 6.621299 5.705641 4.230650 32 H 6.305194 7.330633 9.053266 9.468565 10.898864 33 H 5.003974 6.455407 8.789808 8.599747 9.773823 34 H 2.962808 3.063369 4.266268 4.680903 6.028101 35 H 4.866804 5.269597 6.682013 6.286931 6.999404 36 H 1.085497 2.131483 4.486516 3.911616 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944667 38 H 6.293354 4.840460 2.722206 2.734425 2.162254 39 H 8.228338 6.868853 5.067695 4.654370 3.406352 40 H 6.951768 6.156540 5.896947 4.634910 3.406482 41 H 4.471460 3.733996 4.039346 2.676203 2.146871 42 H 2.751455 4.143656 6.478293 6.199575 7.344297 43 H 3.083852 4.111740 6.089259 6.130083 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920912 13.241763 13.624817 12.751729 11.375633 33 H 11.052182 12.175084 12.160351 11.019349 9.770291 34 H 6.958654 8.237725 8.685537 7.971943 6.641814 35 H 8.126833 8.982946 8.853411 7.840601 6.847990 36 H 6.263576 7.328288 7.311893 6.226924 4.936398 37 H 2.911902 4.245793 5.282125 5.310833 4.312808 38 H 1.084577 2.133416 3.385938 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874060 3.394026 2.147847 1.083437 42 H 8.603104 9.718266 9.743305 8.659573 7.392009 43 H 8.494903 9.710527 9.964000 9.061125 7.747496 31 32 33 34 35 31 C 0.000000 32 H 15.038365 0.000000 33 H 13.451058 4.167933 0.000000 34 H 10.082529 5.538404 6.120233 0.000000 35 H 9.980210 7.909727 7.018507 4.186003 0.000000 36 H 8.631217 6.871835 4.861292 3.973706 5.112433 37 H 6.624404 9.746572 9.767495 4.957660 7.475114 38 H 4.586958 11.773165 11.262497 6.851162 8.501419 39 H 2.673585 14.054978 13.153435 9.021874 9.904539 40 H 2.673909 13.227843 11.204100 8.587635 8.001206 41 H 4.600791 10.747743 8.889087 6.239951 6.156643 42 H 11.051665 5.193968 2.567906 4.797551 6.237047 43 H 11.325480 4.806526 3.519928 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612589 2.250457 0.000000 39 H 8.327247 4.698236 2.460645 0.000000 40 H 6.549872 6.332853 4.958746 4.300928 0.000000 41 H 4.134277 4.786162 4.295676 4.958125 2.483391 42 H 2.487271 7.485554 8.830658 10.684860 8.928056 43 H 3.236233 6.968628 8.521896 10.577434 9.502911 41 42 43 41 H 0.000000 42 H 6.577411 0.000000 43 H 7.124249 1.780746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270199 0.0637332 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323289307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000077 -0.000062 0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3336 3256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3336 3256. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 5 cycles NFock= 5 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 0.000000011 -0.000000356 -0.000001088 2 9 -0.000000240 0.000001092 0.000000438 3 9 -0.000000364 0.000001390 0.000000707 4 8 0.000000240 0.000000845 -0.000000869 5 1 -0.000000142 0.000001438 -0.000000956 6 7 -0.000000228 0.000002932 -0.000000837 7 7 -0.000000150 0.000001920 -0.000000532 8 7 -0.000000605 0.000001542 -0.000000500 9 7 0.000000029 -0.000000600 0.000000082 10 7 0.000000448 -0.000003725 0.000000961 11 6 -0.000000212 0.000003183 -0.000000265 12 6 -0.000000316 0.000001670 -0.000000289 13 6 -0.000000267 0.000001144 -0.000000388 14 6 -0.000000165 0.000000593 -0.000000400 15 6 -0.000000043 0.000001091 0.000000071 16 6 -0.000000365 0.000000942 0.000000006 17 6 -0.000000013 0.000001108 0.000000512 18 6 -0.000000361 0.000000976 0.000000985 19 6 -0.000000636 0.000001560 0.000001113 20 6 -0.000000092 0.000000794 0.000000896 21 6 -0.000000011 0.000000218 0.000000018 22 6 0.000000052 -0.000000312 -0.000000101 23 6 0.000000431 -0.000000925 -0.000000876 24 6 0.000000315 -0.000000903 -0.000000386 25 6 0.000000259 -0.000001594 -0.000000006 26 6 0.000000456 -0.000002176 -0.000000444 27 6 0.000000399 -0.000002425 0.000000105 28 6 0.000000355 -0.000002754 0.000000466 29 6 0.000000194 -0.000002320 0.000000967 30 6 0.000000179 -0.000001935 0.000000424 31 6 0.000000517 -0.000003544 0.000000701 32 1 -0.000000326 0.000002939 -0.000000926 33 1 -0.000000377 0.000002194 0.000000269 34 1 -0.000000092 0.000000920 -0.000000413 35 1 -0.000000241 0.000000764 0.000001383 36 1 -0.000000088 0.000000195 0.000000246 37 1 0.000000338 -0.000001113 -0.000001119 38 1 0.000000493 -0.000002034 -0.000000773 39 1 0.000000562 -0.000002986 -0.000000306 40 1 0.000000189 -0.000002481 0.000001199 41 1 0.000000142 -0.000001444 0.000000684 42 1 -0.000000294 0.000001122 0.000000004 43 1 0.000000020 0.000001053 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003725 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000103 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 119 121 162 DE= 6.50D-11 DEPred=-4.94D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00066 0.00226 0.00359 0.00640 0.00847 Eigenvalues --- 0.01141 0.01548 0.01625 0.01708 0.01786 Eigenvalues --- 0.01823 0.01917 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02219 0.02252 0.02271 0.02361 Eigenvalues --- 0.02498 0.02574 0.02578 0.02622 0.03012 Eigenvalues --- 0.03177 0.03591 0.04874 0.05342 0.05711 Eigenvalues --- 0.05977 0.06101 0.06799 0.07099 0.07495 Eigenvalues --- 0.07874 0.08153 0.09166 0.10559 0.12315 Eigenvalues --- 0.12990 0.14371 0.15503 0.15868 0.15923 Eigenvalues --- 0.15980 0.15998 0.16006 0.16035 0.16107 Eigenvalues --- 0.16483 0.17035 0.18399 0.19444 0.21182 Eigenvalues --- 0.22002 0.22219 0.22901 0.23153 0.23853 Eigenvalues --- 0.24032 0.24346 0.24416 0.24793 0.24987 Eigenvalues --- 0.25393 0.25649 0.26041 0.27659 0.28762 Eigenvalues --- 0.29646 0.30662 0.31416 0.32013 0.32591 Eigenvalues --- 0.33307 0.34177 0.34365 0.34719 0.34919 Eigenvalues --- 0.35120 0.35250 0.35326 0.35362 0.35419 Eigenvalues --- 0.35453 0.35537 0.35604 0.35817 0.35984 Eigenvalues --- 0.36133 0.37846 0.38973 0.40265 0.42355 Eigenvalues --- 0.42531 0.44667 0.45644 0.46089 0.46375 Eigenvalues --- 0.46846 0.47854 0.48522 0.49290 0.50331 Eigenvalues --- 0.50612 0.51517 0.52030 0.52178 0.53632 Eigenvalues --- 0.55179 0.55526 0.56920 0.59150 0.60919 Eigenvalues --- 0.64309 0.68911 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.79981070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46095 0.53905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60353 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51583 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 -0.00000 -0.00000 0.00000 -0.00000 1.87040 A3 1.79463 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 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0.00000 -0.00000 3.07447 D55 -2.46939 0.00000 -0.00000 0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 -0.00000 0.00000 -0.00000 0.52757 D57 1.24707 0.00000 -0.00000 0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82938 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 -0.00000 0.00000 -0.00000 -2.42568 D71 -0.27438 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73690 D74 -0.25400 -0.00000 -0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 0.00001 -0.00001 -0.00000 -0.12655 D76 3.00202 0.00000 0.00001 -0.00001 -0.00000 3.00202 D77 1.19188 0.00000 0.00001 -0.00001 0.00000 1.19188 D78 -1.96273 0.00000 0.00001 -0.00001 -0.00000 -1.96273 D79 -2.74184 0.00000 0.00001 -0.00001 -0.00000 -2.74184 D80 0.38673 0.00000 0.00000 -0.00001 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 -0.00000 -3.13931 D83 -3.12684 0.00000 0.00001 0.00000 0.00001 -3.12683 D84 0.00698 0.00000 0.00001 0.00000 0.00001 0.00698 D85 -3.01787 0.00000 0.00008 0.00000 0.00008 -3.01779 D86 0.12463 0.00000 0.00008 0.00000 0.00008 0.12470 D87 0.13183 0.00000 0.00008 0.00000 0.00008 0.13191 D88 -3.00887 0.00000 0.00008 0.00000 0.00008 -3.00879 D89 -3.13358 0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00001 -0.00000 0.00001 0.01694 D91 0.00712 -0.00000 0.00000 -0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00001 0.00000 0.00001 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12913 -0.00000 -0.00001 -0.00000 -0.00001 3.12912 D100 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D101 -0.00134 0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.908136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612503 5.315362 7.281429 2 9 0 -1.115679 7.945759 3.831368 3 9 0 3.888832 9.618394 3.864470 4 8 0 3.105109 5.629131 4.901141 5 1 0 3.257171 5.388172 3.965638 6 7 0 5.277053 7.434522 0.956562 7 7 0 4.369538 6.034432 2.467819 8 7 0 4.958082 7.079239 3.088885 9 7 0 2.047208 7.544770 8.477737 10 7 0 -0.367734 9.397639 15.460567 11 6 0 4.583866 6.293980 1.190479 12 6 0 5.490509 7.902991 2.173888 13 6 0 4.934248 7.174491 4.540275 14 6 0 3.530664 6.931673 5.060429 15 6 0 2.415894 8.011404 4.920370 16 6 0 1.057797 7.521368 4.582102 17 6 0 0.114225 8.377753 4.147382 18 6 0 0.348379 9.808756 4.259096 19 6 0 1.637469 10.186826 4.203001 20 6 0 2.661754 9.350702 4.358432 21 6 0 3.062550 7.583982 6.292784 22 6 0 2.279403 6.924848 7.358516 23 6 0 0.980523 5.534063 8.859937 24 6 0 1.311183 6.769199 9.346579 25 6 0 0.950139 7.317849 10.667415 26 6 0 0.332375 6.522237 11.641462 27 6 0 -0.010212 7.052503 12.874986 28 6 0 0.268350 8.396468 13.151358 29 6 0 0.890148 9.200391 12.190045 30 6 0 1.227053 8.659667 10.958181 31 6 0 -0.083996 8.951157 14.430560 32 1 0 4.227338 5.638160 0.409550 33 1 0 6.007519 8.813902 2.438657 34 1 0 0.825972 6.470165 4.700503 35 1 0 -0.477070 10.446075 4.570775 36 1 0 3.689878 8.376089 6.689431 37 1 0 0.405215 4.750895 9.331428 38 1 0 0.122396 5.476904 11.442725 39 1 0 -0.487480 6.433561 13.626218 40 1 0 1.104128 10.239996 12.411392 41 1 0 1.708349 9.272526 10.205456 42 1 0 5.317372 8.152148 4.821915 43 1 0 5.576976 6.395851 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827029 4.932163 4.195608 0.000000 5 H 3.701986 5.067652 4.278318 0.977931 0.000000 6 N 7.610762 7.028008 3.892606 4.851440 4.161971 7 N 5.593670 5.966577 3.876403 2.772022 1.974455 8 N 5.646378 6.180025 2.862191 2.969948 2.553722 9 N 2.567173 5.635015 5.382725 4.192954 5.145285 10 N 9.353321 11.743324 12.354616 11.737281 12.702328 11 C 6.847361 6.495189 4.322619 4.049414 3.206573 12 C 6.915325 6.811079 2.892412 4.277672 3.810837 13 C 4.690871 6.139953 2.742675 2.421593 2.516690 14 C 3.350319 4.911972 2.962613 1.379523 1.912004 15 C 3.672693 3.696247 2.422166 2.480042 2.915579 16 C 3.529947 2.338313 3.595452 2.806036 3.125348 17 C 4.630910 1.341323 3.983326 4.131400 4.341513 18 C 5.560853 2.407732 3.567461 5.047875 5.299882 19 C 5.762682 3.569358 2.346561 4.838796 5.070192 20 C 5.092034 4.064562 1.349584 3.786976 4.026221 21 C 2.868220 4.862824 3.273879 2.399984 3.205474 22 C 1.743887 5.000961 4.696149 2.898166 3.850847 23 C 1.714327 5.957923 7.077762 4.493882 5.399868 24 C 2.543478 6.139341 6.694453 4.927458 5.886308 25 C 3.989183 7.168920 7.759412 6.383226 7.345737 26 C 4.701613 8.069749 9.094843 7.342862 8.292093 27 C 6.077725 9.154616 10.147696 8.678331 9.634432 28 C 6.764320 9.432969 10.042275 9.152674 10.117329 29 C 6.301568 8.687055 8.859008 8.413565 9.368921 30 C 4.985123 7.535882 7.637078 7.028441 7.982463 31 C 8.197999 10.696639 11.307998 10.583765 11.548716 32 H 7.359638 6.751421 5.281413 4.629672 3.694520 33 H 7.416763 7.309806 2.677496 4.962919 4.650990 34 H 2.934856 2.588974 4.471175 2.437634 2.760699 35 H 6.167509 2.684423 4.499447 6.011997 6.316101 36 H 3.746198 5.607771 3.092460 3.329522 4.066193 37 H 2.445131 6.539949 8.106526 5.261955 6.109949 38 H 4.422997 8.096964 9.421673 7.191111 8.108114 39 H 6.776183 9.930784 11.161855 9.469994 10.413552 40 H 7.129305 9.154665 9.010595 9.037028 9.975297 41 H 4.921206 7.096792 6.714331 6.584909 7.511484 42 H 5.274715 6.512137 2.259935 3.356486 3.552070 43 H 4.719456 6.961882 3.799333 2.588717 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617662 6.142445 0.000000 10 N 15.687052 14.232512 13.667399 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420326 12 C 1.321707 2.198747 1.341367 7.191881 14.597562 13 C 3.609450 2.431811 1.454707 4.896500 12.341239 14 C 4.488258 2.868864 2.438501 3.775516 11.377230 15 C 4.922478 3.706771 3.268943 3.606735 10.989358 16 C 5.563650 4.201048 4.199690 4.019385 11.130747 17 C 6.142134 5.140017 5.125378 4.814796 11.369283 18 C 6.390270 5.798613 5.483523 5.080215 11.231864 19 C 5.600099 5.264735 4.682395 5.041995 11.461957 20 C 4.699389 4.181937 3.470507 4.539574 11.508145 21 C 5.779414 4.328935 3.756698 2.409663 9.955121 22 C 7.087361 5.392627 5.042708 1.300335 8.874979 23 C 9.194305 7.252239 7.177296 2.307994 7.766166 24 C 9.303932 7.563779 7.249464 1.377726 6.863549 25 C 10.631860 8.976236 8.576401 2.459623 5.388564 26 C 11.808860 10.034558 9.739301 3.741040 4.831527 27 C 13.044153 11.337011 10.975082 4.879662 3.508947 28 C 13.218377 11.684903 11.179537 5.072717 2.596034 29 C 12.188288 10.800515 10.192080 4.226240 3.509628 30 C 10.859828 9.426204 8.851223 2.840467 4.833159 31 C 14.580454 13.093832 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572267 16.179663 33 H 2.152411 3.226342 2.129124 7.332478 14.510504 34 H 5.895693 4.210890 4.476897 4.112626 11.214902 35 H 7.432491 6.882924 6.562962 5.482144 10.940692 36 H 6.022579 4.875172 4.031636 2.566612 9.718056 37 H 10.053608 8.029474 8.069642 3.351218 7.730202 38 H 11.847462 9.944747 9.784578 4.095378 5.635197 39 H 13.955356 12.176199 11.878823 5.845194 3.487826 40 H 12.509880 11.279376 10.571305 4.860791 3.489042 41 H 10.082457 8.799899 8.125076 2.466776 5.651722 42 H 3.931611 3.305280 2.069690 4.942461 12.126525 43 H 4.146900 2.792810 2.085987 5.114033 12.434267 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621681 1.516433 0.000000 15 C 4.643461 4.124097 2.680859 1.558252 0.000000 16 C 5.044081 5.059058 3.892165 2.586815 1.482898 17 C 5.750050 5.746695 4.983455 3.820584 2.455484 18 C 6.301540 5.866987 5.296094 4.364250 2.818222 19 C 5.736793 4.917226 4.478466 3.862045 2.419303 20 C 4.803540 3.856158 3.151697 2.664491 1.473072 21 C 5.478323 4.791874 2.596579 1.470828 1.576190 22 C 6.614622 6.176434 3.879821 2.616659 2.672787 23 C 8.507769 8.405656 6.081318 4.784641 4.870082 24 C 8.801036 8.378528 6.032530 4.829448 4.728084 25 C 10.201205 9.648696 7.309960 6.184377 5.971430 26 C 11.284960 10.869580 8.487021 7.328484 7.192478 27 C 12.578100 12.062121 9.691748 8.580192 8.371463 28 C 12.888241 12.166319 9.869883 8.845985 8.515244 29 C 11.961656 11.098196 8.886957 7.934155 7.522617 30 C 10.595880 9.793540 7.559006 6.563236 6.187791 31 C 14.288081 13.505546 11.231966 10.244190 9.878072 32 H 1.080307 3.136552 4.463510 4.877419 5.409354 33 H 3.151943 1.080351 2.873390 4.068327 4.438769 34 H 5.145199 5.494968 4.171292 2.767290 2.225221 35 H 7.367454 6.915515 6.323492 5.352824 3.797247 36 H 5.947509 4.884283 2.758834 2.182964 2.210341 37 H 9.279940 9.328789 7.024323 5.724129 5.842190 38 H 11.210748 10.982435 8.583679 7.380131 7.363758 39 H 13.430772 13.001979 10.606530 9.474510 9.311872 40 H 12.393083 11.380176 9.274784 8.418416 7.924819 41 H 9.920189 8.982563 6.848537 5.939001 5.479342 42 H 4.144653 2.665352 1.087160 2.176873 2.906558 43 H 3.899535 3.168863 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056135 3.629442 2.650219 22 C 3.091381 4.136461 4.653190 4.583651 3.877043 23 C 4.717544 5.571824 6.311920 6.615651 6.136515 24 C 4.830135 5.572414 6.004030 6.184095 5.776660 25 C 6.089667 6.658301 6.901687 7.105779 6.845830 26 C 7.166524 7.723456 8.080890 8.394235 8.152837 27 C 8.374509 8.828524 9.053125 9.367078 9.216985 28 C 8.649924 9.005315 9.004070 9.227837 9.162668 29 C 7.792819 8.121774 7.972676 8.082352 8.030899 30 C 6.479102 6.906869 6.853481 6.937803 6.789152 31 C 10.016991 10.301060 10.216707 10.444773 10.447322 32 H 5.568003 6.196326 6.874533 6.464368 5.641604 33 H 5.546598 6.151494 6.027404 4.908682 3.894590 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373177 3.697767 2.727722 37 H 5.536920 6.333491 7.163360 7.574203 7.140090 38 H 7.219623 7.850925 8.391694 8.768832 8.464151 39 H 9.239440 9.694858 9.991675 10.363370 10.213680 40 H 8.287995 8.528875 8.198600 8.225871 8.250285 41 H 5.925529 6.327884 6.123419 6.072103 5.924760 42 H 4.312699 5.251536 5.268018 4.250253 2.950196 43 H 4.672540 5.867711 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518314 4.953761 3.764740 2.421976 30 C 5.127580 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305188 7.330631 9.053269 9.468563 10.898861 33 H 5.003982 6.455415 8.789816 8.599753 9.773828 34 H 2.962808 3.063369 4.266270 4.680905 6.028103 35 H 4.866807 5.269600 6.682017 6.286936 6.999410 36 H 1.085497 2.131482 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293343 4.840452 2.722213 2.734423 2.162254 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951776 6.156544 5.896942 4.634909 3.406481 41 H 4.471470 3.734001 4.039340 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199571 7.344294 43 H 3.083853 4.111743 6.089262 6.130085 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624813 12.751721 11.375625 33 H 11.052176 12.175080 12.160356 11.019366 9.770309 34 H 6.958683 8.237748 8.685537 7.971919 6.641786 35 H 8.126888 8.982995 8.853414 7.840554 6.847937 36 H 6.263562 7.328277 7.311893 6.226935 4.936411 37 H 2.911909 4.245796 5.282121 5.310825 4.312800 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718248 9.743303 8.659588 7.392026 43 H 8.494879 9.710507 9.964004 9.061154 7.747527 31 32 33 34 35 31 C 0.000000 32 H 15.038360 0.000000 33 H 13.451064 4.167932 0.000000 34 H 10.082529 5.538393 6.120251 0.000000 35 H 9.980213 7.909697 7.018534 4.186002 0.000000 36 H 8.631217 6.871828 4.861298 3.973706 5.112436 37 H 6.624400 9.746577 9.767503 4.957660 7.475113 38 H 4.586958 11.773169 11.262480 6.851215 8.501512 39 H 2.673585 14.054981 13.153424 9.021912 9.904616 40 H 2.673909 13.227832 11.204125 8.587596 8.001120 41 H 4.600791 10.747730 8.889115 6.239899 6.156533 42 H 11.051663 5.193965 2.567905 4.797550 6.237045 43 H 11.325484 4.806532 3.519915 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612564 2.250478 0.000000 39 H 8.327230 4.698243 2.460647 0.000000 40 H 6.549892 6.332842 4.958746 4.300927 0.000000 41 H 4.134307 4.786150 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830619 10.684831 8.928085 43 H 3.236234 6.968634 8.521847 10.577400 9.502957 41 42 43 41 H 0.000000 42 H 6.577447 0.000000 43 H 7.124306 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7324809999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 744 631. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000149 -0.000000205 -0.000000974 2 9 -0.000000217 0.000001116 0.000000383 3 9 -0.000000253 0.000001411 0.000000715 4 8 -0.000000002 0.000000886 -0.000000958 5 1 -0.000000095 0.000001326 -0.000000964 6 7 -0.000000393 0.000002763 -0.000000379 7 7 -0.000000205 0.000001993 -0.000000767 8 7 -0.000000321 0.000001765 -0.000000440 9 7 0.000000101 -0.000000641 -0.000000071 10 7 0.000000475 -0.000003784 0.000000958 11 6 -0.000000364 0.000002660 -0.000000655 12 6 -0.000000262 0.000002163 -0.000000068 13 6 -0.000000144 0.000001160 -0.000000366 14 6 -0.000000040 0.000000924 -0.000000365 15 6 -0.000000195 0.000000783 0.000000162 16 6 -0.000000224 0.000000966 0.000000013 17 6 -0.000000165 0.000001169 0.000000502 18 6 -0.000000364 0.000000942 0.000001106 19 6 -0.000000517 0.000001275 0.000001091 20 6 -0.000000218 0.000001019 0.000000794 21 6 -0.000000067 0.000000250 -0.000000025 22 6 0.000000094 -0.000000179 -0.000000227 23 6 0.000000280 -0.000000973 -0.000000805 24 6 0.000000252 -0.000001042 -0.000000339 25 6 0.000000271 -0.000001665 -0.000000016 26 6 0.000000372 -0.000002181 -0.000000282 27 6 0.000000441 -0.000002623 -0.000000041 28 6 0.000000370 -0.000002761 0.000000483 29 6 0.000000251 -0.000002331 0.000000834 30 6 0.000000231 -0.000001745 0.000000520 31 6 0.000000482 -0.000003413 0.000000675 32 1 -0.000000345 0.000002900 -0.000000970 33 1 -0.000000380 0.000002151 0.000000264 34 1 -0.000000085 0.000000885 -0.000000381 35 1 -0.000000265 0.000000810 0.000001385 36 1 -0.000000064 0.000000182 0.000000212 37 1 0.000000330 -0.000001137 -0.000001094 38 1 0.000000435 -0.000002043 -0.000000772 39 1 0.000000529 -0.000003017 -0.000000332 40 1 0.000000236 -0.000002434 0.000001197 41 1 0.000000145 -0.000001443 0.000000745 42 1 -0.000000191 0.000001073 0.000000014 43 1 -0.000000065 0.000001043 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003784 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 0.000000189 RMS 0.000000030 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 119 121 163 DE= -3.14D-11 DEPred=-3.91D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00057 0.00225 0.00350 0.00640 0.00847 Eigenvalues --- 0.01117 0.01547 0.01624 0.01706 0.01768 Eigenvalues --- 0.01823 0.01916 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02154 0.02185 0.02193 Eigenvalues --- 0.02206 0.02211 0.02251 0.02271 0.02361 Eigenvalues --- 0.02499 0.02569 0.02574 0.02621 0.02984 Eigenvalues --- 0.03160 0.03587 0.04858 0.05328 0.05706 Eigenvalues --- 0.05983 0.06106 0.06799 0.07093 0.07496 Eigenvalues --- 0.07874 0.08159 0.09164 0.10551 0.12298 Eigenvalues --- 0.12990 0.14374 0.15504 0.15860 0.15913 Eigenvalues --- 0.15977 0.15997 0.16006 0.16034 0.16101 Eigenvalues --- 0.16482 0.16986 0.18398 0.19389 0.21178 Eigenvalues --- 0.22003 0.22211 0.22887 0.23159 0.23842 Eigenvalues --- 0.24033 0.24346 0.24395 0.24793 0.24987 Eigenvalues --- 0.25389 0.25620 0.26033 0.27612 0.28709 Eigenvalues --- 0.29582 0.30644 0.31369 0.31933 0.32594 Eigenvalues --- 0.33289 0.34108 0.34356 0.34721 0.34898 Eigenvalues --- 0.35119 0.35233 0.35326 0.35362 0.35418 Eigenvalues --- 0.35453 0.35536 0.35605 0.35818 0.35984 Eigenvalues --- 0.36128 0.37853 0.38893 0.40263 0.42360 Eigenvalues --- 0.42530 0.44593 0.45645 0.46101 0.46371 Eigenvalues --- 0.46854 0.47708 0.48526 0.49082 0.50286 Eigenvalues --- 0.50568 0.51478 0.52015 0.52155 0.53688 Eigenvalues --- 0.55097 0.55538 0.56908 0.59067 0.60956 Eigenvalues --- 0.64310 0.69158 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.98721363D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80593 0.19407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87040 A3 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D91 0.00712 0.00000 -0.00000 0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12555 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000014 0.000004 NO Predicted change in Energy=-3.870801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612524 5.315352 7.281437 2 9 0 -1.115677 7.945750 3.831381 3 9 0 3.888833 9.618394 3.864477 4 8 0 3.105116 5.629128 4.901141 5 1 0 3.257171 5.388173 3.965636 6 7 0 5.277041 7.434533 0.956557 7 7 0 4.369524 6.034442 2.467812 8 7 0 4.958078 7.079243 3.088879 9 7 0 2.047214 7.544766 8.477738 10 7 0 -0.367753 9.397651 15.460555 11 6 0 4.583847 6.293995 1.190472 12 6 0 5.490507 7.902996 2.173884 13 6 0 4.934251 7.174490 4.540270 14 6 0 3.530670 6.931669 5.060430 15 6 0 2.415898 8.011400 4.920375 16 6 0 1.057801 7.521363 4.582111 17 6 0 0.114228 8.377746 4.147392 18 6 0 0.348379 9.808749 4.259105 19 6 0 1.637469 10.186822 4.203008 20 6 0 2.661755 9.350699 4.358438 21 6 0 3.062559 7.583977 6.292787 22 6 0 2.279414 6.924842 7.358520 23 6 0 0.980540 5.534054 8.859943 24 6 0 1.311191 6.769195 9.346581 25 6 0 0.950141 7.317848 10.667414 26 6 0 0.332360 6.522243 11.641455 27 6 0 -0.010233 7.052512 12.874976 28 6 0 0.268341 8.396474 13.151352 29 6 0 0.890156 9.200390 12.190044 30 6 0 1.227066 8.659664 10.958183 31 6 0 -0.084010 8.951166 14.430551 32 1 0 4.227311 5.638180 0.409542 33 1 0 6.007523 8.813902 2.438654 34 1 0 0.825978 6.470159 4.700513 35 1 0 -0.477071 10.446067 4.570784 36 1 0 3.689888 8.376084 6.689432 37 1 0 0.405237 4.750885 9.331436 38 1 0 0.122369 5.476913 11.442716 39 1 0 -0.487515 6.433575 13.626204 40 1 0 1.104145 10.239994 12.411393 41 1 0 1.708376 9.272518 10.205463 42 1 0 5.317377 8.152146 4.821911 43 1 0 5.576982 6.395848 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701986 5.067645 4.278318 0.977931 0.000000 6 N 7.610763 7.028001 3.892604 4.851442 4.161974 7 N 5.593668 5.966561 3.876396 2.772020 1.974455 8 N 5.646377 6.180019 2.862189 2.969948 2.553724 9 N 2.567173 5.635006 5.382719 4.192955 5.145285 10 N 9.353322 11.743300 12.354606 11.737283 12.702329 11 C 6.847361 6.495173 4.322612 4.049414 3.206574 12 C 6.915327 6.811078 2.892413 4.277674 3.810840 13 C 4.690870 6.139951 2.742674 2.421592 2.516691 14 C 3.350319 4.911971 2.962613 1.379523 1.912004 15 C 3.672696 3.696246 2.422166 2.480043 2.915577 16 C 3.529952 2.338313 3.595452 2.806035 3.125343 17 C 4.630916 1.341323 3.983327 4.131399 4.341507 18 C 5.560860 2.407731 3.567461 5.047875 5.299876 19 C 5.762687 3.569359 2.346561 4.838797 5.070189 20 C 5.092036 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862824 3.273877 2.399984 3.205474 22 C 1.743887 5.000961 4.696146 2.898167 3.850847 23 C 1.714327 5.957922 7.077760 4.493882 5.399868 24 C 2.543478 6.139332 6.694448 4.927459 5.886308 25 C 3.989183 7.168906 7.759406 6.383228 7.345738 26 C 4.701613 8.069724 9.094836 7.342866 8.292095 27 C 6.077726 9.154589 10.147688 8.678334 9.634433 28 C 6.764321 9.432948 10.042265 9.152676 10.117329 29 C 6.301568 8.687044 8.858999 8.413565 9.368920 30 C 4.985124 7.535876 7.637070 7.028441 7.982462 31 C 8.198000 10.696616 11.307988 10.583767 11.548717 32 H 7.359638 6.751398 5.281405 4.629672 3.694520 33 H 7.416765 7.309812 2.677504 4.962922 4.650992 34 H 2.934859 2.588973 4.471177 2.437634 2.760696 35 H 6.167518 2.684422 4.499447 6.011997 6.316096 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261956 6.109949 38 H 4.422997 8.096934 9.421668 7.191116 8.108118 39 H 6.776183 9.930751 11.161847 9.469998 10.413555 40 H 7.129305 9.154658 9.010585 9.037027 9.975294 41 H 4.921207 7.096795 6.714323 6.584907 7.511481 42 H 5.274713 6.512137 2.259934 3.356486 3.552071 43 H 4.719454 6.961880 3.799332 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617659 6.142445 0.000000 10 N 15.687049 14.232510 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191882 14.597562 13 C 3.609450 2.431812 1.454707 4.896503 12.341245 14 C 4.488258 2.868861 2.438500 3.775516 11.377230 15 C 4.922476 3.706762 3.268940 3.606730 10.989349 16 C 5.563647 4.201036 4.199687 4.019377 11.130733 17 C 6.142127 5.140001 5.125373 4.814788 11.369264 18 C 6.390260 5.798597 5.483516 5.080208 11.231844 19 C 5.600091 5.264721 4.682390 5.041990 11.461940 20 C 4.699384 4.181926 3.470503 4.539569 11.508133 21 C 5.779413 4.328931 3.756697 2.409663 9.955121 22 C 7.087361 5.392624 5.042708 1.300335 8.874979 23 C 9.194306 7.252237 7.177297 2.307994 7.766167 24 C 9.303931 7.563777 7.249465 1.377726 6.863550 25 C 10.631859 8.976234 8.576402 2.459623 5.388564 26 C 11.808861 10.034559 9.739305 3.741041 4.831527 27 C 13.044153 11.337011 10.975087 4.879663 3.508947 28 C 13.218374 11.684901 11.179538 5.072717 2.596034 29 C 12.188283 10.800511 10.192078 4.226239 3.509628 30 C 10.859824 9.426199 8.851221 2.840466 4.833159 31 C 14.580451 13.093829 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332481 14.510507 34 H 5.895693 4.210882 4.476896 4.112617 11.214887 35 H 7.432481 6.882907 6.562956 5.482139 10.940669 36 H 6.022577 4.875169 4.031635 2.566613 9.718057 37 H 10.053609 8.029473 8.069642 3.351218 7.730203 38 H 11.847466 9.944750 9.784586 4.095380 5.635197 39 H 13.955357 12.176200 11.878829 5.845195 3.487826 40 H 12.509874 11.279369 10.571301 4.860789 3.489042 41 H 10.082451 8.799891 8.125071 2.466773 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126530 43 H 4.146899 2.792814 2.085987 5.114041 12.434281 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621682 1.516433 0.000000 15 C 4.643453 4.124098 2.680858 1.558252 0.000000 16 C 5.044070 5.059059 3.892164 2.586815 1.482898 17 C 5.750034 5.746695 4.983453 3.820583 2.455483 18 C 6.301523 5.866985 5.296092 4.364250 2.818222 19 C 5.736778 4.917225 4.478466 3.862046 2.419304 20 C 4.803529 3.856159 3.151696 2.664491 1.473072 21 C 5.478320 4.791875 2.596580 1.470828 1.576191 22 C 6.614619 6.176435 3.879822 2.616659 2.672786 23 C 8.507768 8.405657 6.081319 4.784641 4.870081 24 C 8.801034 8.378530 6.032533 4.829448 4.728081 25 C 10.201202 9.648698 7.309965 6.184378 5.971425 26 C 11.284959 10.869584 8.487030 7.328486 7.192471 27 C 12.578098 12.062124 9.691757 8.580194 8.371455 28 C 12.888237 12.166319 9.869888 8.845985 8.515237 29 C 11.961650 11.098195 8.886958 7.934154 7.522611 30 C 10.595874 9.793538 7.559006 6.563234 6.187786 31 C 14.288076 13.505546 11.231972 10.244191 9.878064 32 H 1.080307 3.136551 4.463511 4.877416 5.409344 33 H 3.151943 1.080351 2.873390 4.068330 4.438774 34 H 5.145192 5.494971 4.171292 2.767290 2.225221 35 H 7.367435 6.915513 6.323492 5.352825 3.797247 36 H 5.947506 4.884283 2.758835 2.182964 2.210341 37 H 9.279939 9.328790 7.024323 5.724129 5.842189 38 H 11.210749 10.982441 8.583690 7.380135 7.363751 39 H 13.430772 13.001984 10.606541 9.474513 9.311863 40 H 12.393074 11.380172 9.274783 8.418414 7.924814 41 H 9.920181 8.982559 6.848533 5.938997 5.479339 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899537 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877043 23 C 4.717543 5.571823 6.311921 6.615652 6.136514 24 C 4.830128 5.572407 6.004024 6.184090 5.776656 25 C 6.089657 6.658290 6.901676 7.105771 6.845822 26 C 7.166509 7.723436 8.080871 8.394221 8.152827 27 C 8.374493 8.828503 9.053103 9.367062 9.216974 28 C 8.649911 9.005298 9.004053 9.227823 9.162658 29 C 7.792810 8.121765 7.972667 8.082343 8.030891 30 C 6.479095 6.906863 6.853476 6.937797 6.789145 31 C 10.016978 10.301042 10.216688 10.444758 10.447311 32 H 5.567989 6.196305 6.874510 6.464349 5.641591 33 H 5.546604 6.151500 6.027410 4.908689 3.894597 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727722 37 H 5.536920 6.333492 7.163363 7.574206 7.140090 38 H 7.219606 7.850901 8.391671 8.768816 8.464141 39 H 9.239422 9.694832 9.991650 10.363351 10.213667 40 H 8.287989 8.528869 8.198595 8.225864 8.250277 41 H 5.925528 6.327886 6.123422 6.072104 5.924757 42 H 4.312700 5.251536 5.268018 4.250255 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489204 5.518314 4.953762 3.764740 2.421976 30 C 5.127578 4.132144 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230649 32 H 6.305184 7.330627 9.053267 9.468559 10.898856 33 H 5.003985 6.455418 8.789819 8.599756 9.773831 34 H 2.962807 3.063366 4.266267 4.680897 6.028092 35 H 4.866810 5.269602 6.682019 6.286931 6.999399 36 H 1.085497 2.131483 4.486515 3.911615 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293346 4.840454 2.722212 2.734424 2.162254 39 H 8.228333 6.868851 5.067699 4.654370 3.406352 40 H 6.951773 6.156542 5.896943 4.634909 3.406481 41 H 4.471467 3.733999 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478292 6.199574 7.344298 43 H 3.083855 4.111746 6.089265 6.130092 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790688 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920910 13.241759 13.624806 12.751713 11.375617 33 H 11.052182 12.175086 12.160359 11.019366 9.770309 34 H 6.958667 8.237732 8.685523 7.971910 6.641779 35 H 8.126867 8.982971 8.853395 7.840545 6.847933 36 H 6.263566 7.328281 7.311894 6.226934 4.936410 37 H 2.911908 4.245796 5.282122 5.310827 4.312802 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603090 9.718255 9.743307 8.659589 7.392026 43 H 8.494895 9.710524 9.964017 9.061161 7.747532 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082514 5.538384 6.120257 0.000000 35 H 9.980191 7.909672 7.018539 4.186002 0.000000 36 H 8.631219 6.871824 4.861299 3.973705 5.112440 37 H 6.624401 9.746576 9.767505 4.957658 7.475117 38 H 4.586958 11.773168 11.262489 6.851197 8.501486 39 H 2.673584 14.054978 13.153431 9.021893 9.904587 40 H 2.673909 13.227822 11.204123 8.587589 8.001116 41 H 4.600792 10.747721 8.889112 6.239896 6.156541 42 H 11.051668 5.193965 2.567905 4.797550 6.237047 43 H 11.325498 4.806535 3.519911 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612570 2.250473 0.000000 39 H 8.327235 4.698243 2.460647 0.000000 40 H 6.549890 6.332845 4.958746 4.300927 0.000000 41 H 4.134302 4.786153 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830630 10.684841 8.928083 43 H 3.236237 6.968636 8.521867 10.577420 9.502961 41 42 43 41 H 0.000000 42 H 6.577443 0.000000 43 H 7.124305 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330211860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000027 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2417 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1769 1273. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000160 -0.000000189 -0.000000941 2 9 -0.000000251 0.000001130 0.000000356 3 9 -0.000000354 0.000001395 0.000000762 4 8 -0.000000053 0.000000867 -0.000000983 5 1 -0.000000087 0.000001338 -0.000000911 6 7 -0.000000359 0.000002756 -0.000000275 7 7 -0.000000247 0.000002019 -0.000000860 8 7 -0.000000200 0.000001855 -0.000000452 9 7 0.000000150 -0.000000673 0.000000041 10 7 0.000000494 -0.000003802 0.000000981 11 6 -0.000000313 0.000002490 -0.000000702 12 6 -0.000000393 0.000002290 -0.000000101 13 6 -0.000000101 0.000001159 -0.000000348 14 6 -0.000000090 0.000000953 -0.000000357 15 6 -0.000000174 0.000000798 0.000000203 16 6 -0.000000117 0.000000977 0.000000055 17 6 -0.000000259 0.000000949 0.000000492 18 6 -0.000000360 0.000001161 0.000001082 19 6 -0.000000252 0.000001045 0.000001130 20 6 -0.000000270 0.000001134 0.000000706 21 6 -0.000000070 0.000000318 -0.000000120 22 6 0.000000084 -0.000000164 -0.000000345 23 6 0.000000210 -0.000000886 -0.000000799 24 6 0.000000213 -0.000001115 -0.000000249 25 6 0.000000271 -0.000001701 -0.000000033 26 6 0.000000416 -0.000002153 -0.000000374 27 6 0.000000441 -0.000002838 -0.000000070 28 6 0.000000407 -0.000002799 0.000000415 29 6 0.000000330 -0.000002221 0.000000638 30 6 0.000000201 -0.000001778 0.000000520 31 6 0.000000404 -0.000003295 0.000000849 32 1 -0.000000331 0.000002887 -0.000000962 33 1 -0.000000390 0.000002104 0.000000270 34 1 -0.000000082 0.000000886 -0.000000391 35 1 -0.000000339 0.000000843 0.000001417 36 1 -0.000000068 0.000000167 0.000000223 37 1 0.000000334 -0.000001122 -0.000001094 38 1 0.000000466 -0.000002039 -0.000000733 39 1 0.000000563 -0.000003040 -0.000000283 40 1 0.000000198 -0.000002391 0.000001206 41 1 0.000000083 -0.000001427 0.000000766 42 1 -0.000000176 0.000001062 0.000000023 43 1 -0.000000087 0.000001052 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003802 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000049 Search for a local minimum. Step number 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 119 121 164 DE= -2.50D-11 DEPred=-3.87D-12 R= 6.46D+00 Trust test= 6.46D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00079 0.00226 0.00347 0.00641 0.00847 Eigenvalues --- 0.01156 0.01552 0.01629 0.01708 0.01809 Eigenvalues --- 0.01826 0.01920 0.01970 0.02035 0.02093 Eigenvalues --- 0.02113 0.02144 0.02155 0.02187 0.02197 Eigenvalues --- 0.02206 0.02239 0.02254 0.02272 0.02364 Eigenvalues --- 0.02498 0.02574 0.02587 0.02622 0.03024 Eigenvalues --- 0.03270 0.03593 0.04890 0.05362 0.05715 Eigenvalues --- 0.05965 0.06106 0.06799 0.07096 0.07493 Eigenvalues --- 0.07874 0.08141 0.09165 0.10567 0.12333 Eigenvalues --- 0.12999 0.14379 0.15501 0.15876 0.15938 Eigenvalues --- 0.15986 0.16000 0.16006 0.16042 0.16121 Eigenvalues --- 0.16483 0.17106 0.18399 0.19488 0.21182 Eigenvalues --- 0.22002 0.22236 0.22925 0.23154 0.23872 Eigenvalues --- 0.24032 0.24345 0.24436 0.24794 0.24988 Eigenvalues --- 0.25397 0.25697 0.26071 0.27714 0.28843 Eigenvalues --- 0.29734 0.30644 0.31436 0.32154 0.32594 Eigenvalues --- 0.33334 0.34195 0.34397 0.34719 0.34942 Eigenvalues --- 0.35122 0.35264 0.35326 0.35360 0.35421 Eigenvalues --- 0.35453 0.35548 0.35601 0.35815 0.35983 Eigenvalues --- 0.36139 0.37670 0.39332 0.40301 0.42369 Eigenvalues --- 0.42530 0.44702 0.45641 0.46077 0.46374 Eigenvalues --- 0.46850 0.48022 0.48521 0.49518 0.50365 Eigenvalues --- 0.50805 0.51717 0.52067 0.52336 0.53864 Eigenvalues --- 0.55379 0.55648 0.56955 0.59417 0.60874 Eigenvalues --- 0.64310 0.68550 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.72984004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14808 0.85192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 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0.00000 0.01694 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.254396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612515 5.315356 7.281434 2 9 0 -1.115676 7.945758 3.831375 3 9 0 3.888836 9.618393 3.864477 4 8 0 3.105112 5.629128 4.901140 5 1 0 3.257168 5.388172 3.965636 6 7 0 5.277046 7.434530 0.956559 7 7 0 4.369525 6.034440 2.467813 8 7 0 4.958078 7.079240 3.088881 9 7 0 2.047212 7.544767 8.477737 10 7 0 -0.367748 9.397647 15.460558 11 6 0 4.583850 6.293992 1.190474 12 6 0 5.490510 7.902992 2.173887 13 6 0 4.934250 7.174488 4.540272 14 6 0 3.530668 6.931669 5.060430 15 6 0 2.415898 8.011401 4.920374 16 6 0 1.057800 7.521367 4.582108 17 6 0 0.114229 8.377752 4.147388 18 6 0 0.348383 9.808754 4.259102 19 6 0 1.637474 10.186825 4.203006 20 6 0 2.661758 9.350700 4.358437 21 6 0 3.062557 7.583977 6.292786 22 6 0 2.279410 6.924843 7.358519 23 6 0 0.980532 5.534057 8.859941 24 6 0 1.311188 6.769196 9.346580 25 6 0 0.950140 7.317848 10.667414 26 6 0 0.332375 6.522238 11.641462 27 6 0 -0.010217 7.052506 12.874984 28 6 0 0.268344 8.396472 13.151354 29 6 0 0.890142 9.200393 12.190040 30 6 0 1.227051 8.659668 10.958178 31 6 0 -0.084006 8.951163 14.430553 32 1 0 4.227314 5.638178 0.409543 33 1 0 6.007527 8.813897 2.438658 34 1 0 0.825975 6.470163 4.700510 35 1 0 -0.477066 10.446074 4.570780 36 1 0 3.689886 8.376084 6.689432 37 1 0 0.405226 4.750890 9.331433 38 1 0 0.122398 5.476904 11.442726 39 1 0 -0.487486 6.433565 13.626216 40 1 0 1.104120 10.240000 12.411385 41 1 0 1.708348 9.272526 10.205453 42 1 0 5.317377 8.152143 4.821913 43 1 0 5.576979 6.395844 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701986 5.067646 4.278318 0.977931 0.000000 6 N 7.610764 7.028002 3.892605 4.851442 4.161974 7 N 5.593669 5.966562 3.876396 2.772021 1.974455 8 N 5.646377 6.180020 2.862189 2.969948 2.553724 9 N 2.567173 5.635010 5.382720 4.192955 5.145285 10 N 9.353322 11.743308 12.354608 11.737283 12.702328 11 C 6.847361 6.495174 4.322612 4.049414 3.206575 12 C 6.915327 6.811078 2.892413 4.277674 3.810840 13 C 4.690871 6.139951 2.742674 2.421592 2.516691 14 C 3.350319 4.911971 2.962613 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480043 2.915577 16 C 3.529951 2.338313 3.595452 2.806035 3.125344 17 C 4.630915 1.341323 3.983327 4.131399 4.341507 18 C 5.560859 2.407732 3.567461 5.047875 5.299877 19 C 5.762686 3.569359 2.346561 4.838797 5.070189 20 C 5.092036 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000962 4.696146 2.898167 3.850847 23 C 1.714327 5.957924 7.077760 4.493882 5.399867 24 C 2.543478 6.139337 6.694449 4.927459 5.886308 25 C 3.989183 7.168912 7.759407 6.383227 7.345737 26 C 4.701613 8.069741 9.094838 7.342864 8.292094 27 C 6.077726 9.154605 10.147690 8.678332 9.634432 28 C 6.764321 9.432956 10.042267 9.152675 10.117329 29 C 6.301568 8.687042 8.859000 8.413566 9.368920 30 C 4.985123 7.535871 7.637071 7.028441 7.982462 31 C 8.197999 10.696624 11.307990 10.583766 11.548716 32 H 7.359638 6.751400 5.281406 4.629672 3.694521 33 H 7.416765 7.309812 2.677504 4.962922 4.650993 34 H 2.934859 2.588973 4.471176 2.437634 2.760696 35 H 6.167517 2.684422 4.499447 6.011997 6.316096 36 H 3.746197 5.607771 3.092456 3.329521 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.096958 9.421669 7.191113 8.108115 39 H 6.776183 9.930774 11.161849 9.469996 10.413553 40 H 7.129305 9.154650 9.010587 9.037028 9.975295 41 H 4.921206 7.096781 6.714323 6.584909 7.511482 42 H 5.274713 6.512137 2.259934 3.356486 3.552071 43 H 4.719454 6.961880 3.799332 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617659 6.142445 0.000000 10 N 15.687049 14.232510 13.667400 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191882 14.597562 13 C 3.609450 2.431812 1.454707 4.896502 12.341243 14 C 4.488258 2.868861 2.438500 3.775516 11.377230 15 C 4.922477 3.706762 3.268941 3.606732 10.989352 16 C 5.563648 4.201037 4.199687 4.019380 11.130737 17 C 6.142128 5.140002 5.125373 4.814791 11.369271 18 C 6.390262 5.798598 5.483517 5.080211 11.231851 19 C 5.600092 5.264722 4.682390 5.041992 11.461946 20 C 4.699385 4.181927 3.470504 4.539570 11.508136 21 C 5.779413 4.328932 3.756697 2.409663 9.955121 22 C 7.087361 5.392624 5.042708 1.300335 8.874979 23 C 9.194306 7.252237 7.177297 2.307994 7.766167 24 C 9.303932 7.563777 7.249464 1.377726 6.863550 25 C 10.631859 8.976234 8.576402 2.459623 5.388564 26 C 11.808861 10.034558 9.739303 3.741040 4.831527 27 C 13.044153 11.337010 10.975084 4.879663 3.508947 28 C 13.218375 11.684901 11.179538 5.072717 2.596034 29 C 12.188285 10.800512 10.192080 4.226239 3.509628 30 C 10.859825 9.426201 8.851223 2.840467 4.833159 31 C 14.580452 13.093829 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179656 33 H 2.152411 3.226342 2.129124 7.332481 14.510507 34 H 5.895693 4.210883 4.476896 4.112620 11.214891 35 H 7.432482 6.882908 6.562956 5.482142 10.940677 36 H 6.022577 4.875169 4.031635 2.566613 9.718057 37 H 10.053609 8.029473 8.069642 3.351218 7.730202 38 H 11.847464 9.944747 9.784580 4.095378 5.635197 39 H 13.955356 12.176198 11.878825 5.845194 3.487826 40 H 12.509876 11.279371 10.571304 4.860791 3.489042 41 H 10.082454 8.799894 8.125075 2.466775 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126528 43 H 4.146899 2.792813 2.085987 5.114039 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621682 1.516433 0.000000 15 C 4.643454 4.124098 2.680859 1.558252 0.000000 16 C 5.044071 5.059060 3.892164 2.586815 1.482898 17 C 5.750036 5.746695 4.983454 3.820583 2.455483 18 C 6.301524 5.866986 5.296093 4.364250 2.818222 19 C 5.736779 4.917226 4.478466 3.862046 2.419303 20 C 4.803530 3.856159 3.151696 2.664491 1.473072 21 C 5.478320 4.791875 2.596580 1.470828 1.576190 22 C 6.614620 6.176435 3.879822 2.616659 2.672786 23 C 8.507768 8.405657 6.081319 4.784641 4.870081 24 C 8.801034 8.378530 6.032532 4.829448 4.728082 25 C 10.201202 9.648698 7.309963 6.184378 5.971427 26 C 11.284958 10.869582 8.487025 7.328485 7.192475 27 C 12.578098 12.062122 9.691752 8.580193 8.371459 28 C 12.888237 12.166319 9.869887 8.845985 8.515239 29 C 11.961651 11.098196 8.886960 7.934155 7.522611 30 C 10.595875 9.793540 7.559009 6.563236 6.187785 31 C 14.288077 13.505546 11.231970 10.244190 9.878066 32 H 1.080307 3.136551 4.463510 4.877416 5.409345 33 H 3.151943 1.080351 2.873390 4.068330 4.438775 34 H 5.145193 5.494971 4.171292 2.767290 2.225221 35 H 7.367437 6.915514 6.323492 5.352824 3.797247 36 H 5.947506 4.884283 2.758834 2.182964 2.210341 37 H 9.279940 9.328790 7.024323 5.724129 5.842190 38 H 11.210748 10.982437 8.583682 7.380132 7.363756 39 H 13.430771 13.001981 10.606535 9.474511 9.311868 40 H 12.393076 11.380175 9.274788 8.418416 7.924813 41 H 9.920183 8.982563 6.848539 5.939000 5.479336 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899537 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136461 4.653192 4.583652 3.877043 23 C 4.717544 5.571825 6.311922 6.615652 6.136515 24 C 4.830131 5.572411 6.004027 6.184093 5.776657 25 C 6.089661 6.658295 6.901680 7.105774 6.845825 26 C 7.166518 7.723449 8.080884 8.394231 8.152832 27 C 8.374502 8.828516 9.053116 9.367072 9.216979 28 C 8.649915 9.005304 9.004060 9.227828 9.162661 29 C 7.792809 8.121763 7.972665 8.082343 8.030891 30 C 6.479093 6.906860 6.853472 6.937795 6.789145 31 C 10.016982 10.301048 10.216695 10.444763 10.447314 32 H 5.567990 6.196307 6.874512 6.464350 5.641592 33 H 5.546604 6.151500 6.027410 4.908689 3.894597 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727721 37 H 5.536920 6.333493 7.163363 7.574206 7.140090 38 H 7.219619 7.850920 8.391690 8.768829 8.464148 39 H 9.239433 9.694850 9.991667 10.363363 10.213674 40 H 8.287985 8.528863 8.198587 8.225860 8.250276 41 H 5.925520 6.327874 6.123409 6.072095 5.924753 42 H 4.312700 5.251536 5.268019 4.250255 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127580 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305184 7.330628 9.053267 9.468560 10.898857 33 H 5.003985 6.455418 8.789818 8.599756 9.773831 34 H 2.962807 3.063367 4.266269 4.680900 6.028096 35 H 4.866809 5.269602 6.682020 6.286935 6.999404 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293343 4.840453 2.722213 2.734423 2.162253 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951775 6.156543 5.896942 4.634909 3.406481 41 H 4.471469 3.734001 4.039340 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199572 7.344296 43 H 3.083855 4.111745 6.089264 6.130090 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624807 12.751714 11.375618 33 H 11.052179 12.175083 12.160359 11.019368 9.770311 34 H 6.958676 8.237740 8.685527 7.971909 6.641777 35 H 8.126883 8.982986 8.853403 7.840542 6.847927 36 H 6.263563 7.328278 7.311894 6.226936 4.936412 37 H 2.911909 4.245796 5.282121 5.310825 4.312800 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603085 9.718250 9.743306 8.659591 7.392029 43 H 8.494887 9.710516 9.964013 9.061163 7.747535 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082518 5.538384 6.120257 0.000000 35 H 9.980199 7.909674 7.018540 4.186002 0.000000 36 H 8.631219 6.871824 4.861299 3.973705 5.112439 37 H 6.624400 9.746577 9.767506 4.957659 7.475117 38 H 4.586958 11.773168 11.262483 6.851209 8.501508 39 H 2.673584 14.054979 13.153427 9.021904 9.904608 40 H 2.673909 13.227823 11.204127 8.587586 8.001106 41 H 4.600791 10.747722 8.889117 6.239889 6.156524 42 H 11.051667 5.193965 2.567905 4.797550 6.237047 43 H 11.325495 4.806535 3.519911 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612565 2.250478 0.000000 39 H 8.327231 4.698244 2.460647 0.000000 40 H 6.549894 6.332842 4.958746 4.300927 0.000000 41 H 4.134308 4.786150 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830621 10.684834 8.928088 43 H 3.236237 6.968636 8.521854 10.577409 9.502967 41 42 43 41 H 0.000000 42 H 6.577450 0.000000 43 H 7.124314 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328904858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000015 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2971 863. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3028 901. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000190 -0.000000189 -0.000000917 2 9 -0.000000231 0.000001129 0.000000381 3 9 -0.000000328 0.000001410 0.000000749 4 8 -0.000000044 0.000000894 -0.000000931 5 1 -0.000000089 0.000001335 -0.000000980 6 7 -0.000000405 0.000002738 -0.000000267 7 7 -0.000000251 0.000002052 -0.000000847 8 7 -0.000000188 0.000001809 -0.000000427 9 7 0.000000104 -0.000000662 -0.000000011 10 7 0.000000474 -0.000003786 0.000000969 11 6 -0.000000331 0.000002534 -0.000000731 12 6 -0.000000355 0.000002247 -0.000000093 13 6 -0.000000106 0.000001162 -0.000000362 14 6 -0.000000080 0.000000903 -0.000000364 15 6 -0.000000167 0.000000810 0.000000173 16 6 -0.000000142 0.000000946 0.000000042 17 6 -0.000000270 0.000001034 0.000000482 18 6 -0.000000329 0.000001064 0.000001089 19 6 -0.000000286 0.000001097 0.000001144 20 6 -0.000000300 0.000001139 0.000000707 21 6 -0.000000057 0.000000316 -0.000000089 22 6 0.000000076 -0.000000182 -0.000000316 23 6 0.000000241 -0.000000904 -0.000000799 24 6 0.000000206 -0.000001108 -0.000000279 25 6 0.000000287 -0.000001690 -0.000000039 26 6 0.000000348 -0.000002134 -0.000000323 27 6 0.000000416 -0.000002660 -0.000000081 28 6 0.000000382 -0.000002763 0.000000494 29 6 0.000000298 -0.000002345 0.000000792 30 6 0.000000257 -0.000001759 0.000000559 31 6 0.000000471 -0.000003387 0.000000664 32 1 -0.000000350 0.000002902 -0.000000974 33 1 -0.000000375 0.000002112 0.000000262 34 1 -0.000000085 0.000000870 -0.000000383 35 1 -0.000000334 0.000000848 0.000001408 36 1 -0.000000061 0.000000183 0.000000226 37 1 0.000000336 -0.000001136 -0.000001086 38 1 0.000000415 -0.000002051 -0.000000771 39 1 0.000000511 -0.000003022 -0.000000330 40 1 0.000000251 -0.000002424 0.000001208 41 1 0.000000151 -0.000001445 0.000000767 42 1 -0.000000175 0.000001072 0.000000026 43 1 -0.000000076 0.000001040 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003786 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000035 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 119 121 165 DE= 3.87D-11 DEPred=-1.25D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00225 0.00342 0.00638 0.00847 Eigenvalues --- 0.01094 0.01547 0.01624 0.01703 0.01756 Eigenvalues --- 0.01823 0.01916 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02153 0.02181 0.02191 Eigenvalues --- 0.02206 0.02207 0.02251 0.02271 0.02360 Eigenvalues --- 0.02499 0.02562 0.02574 0.02621 0.02956 Eigenvalues --- 0.03153 0.03586 0.04836 0.05306 0.05698 Eigenvalues --- 0.05973 0.06109 0.06799 0.07074 0.07496 Eigenvalues --- 0.07874 0.08152 0.09160 0.10531 0.12254 Eigenvalues --- 0.12991 0.14381 0.15502 0.15855 0.15906 Eigenvalues --- 0.15976 0.15997 0.16006 0.16034 0.16098 Eigenvalues --- 0.16482 0.16954 0.18398 0.19325 0.21174 Eigenvalues --- 0.22003 0.22203 0.22880 0.23164 0.23836 Eigenvalues --- 0.24034 0.24346 0.24382 0.24793 0.24987 Eigenvalues --- 0.25382 0.25586 0.26019 0.27568 0.28673 Eigenvalues --- 0.29524 0.30608 0.31274 0.31885 0.32594 Eigenvalues --- 0.33270 0.33972 0.34358 0.34721 0.34880 Eigenvalues --- 0.35118 0.35213 0.35325 0.35361 0.35418 Eigenvalues --- 0.35453 0.35538 0.35597 0.35819 0.35983 Eigenvalues --- 0.36124 0.37679 0.38952 0.40268 0.42364 Eigenvalues --- 0.42529 0.44482 0.45645 0.46100 0.46365 Eigenvalues --- 0.46879 0.47582 0.48491 0.48953 0.50273 Eigenvalues --- 0.50588 0.51489 0.52019 0.52144 0.53774 Eigenvalues --- 0.55058 0.55525 0.56883 0.59013 0.60948 Eigenvalues --- 0.64309 0.69080 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.60736124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53255 0.46745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.01694 D91 0.00712 0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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=-4.726243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612516 5.315357 7.281433 2 9 0 -1.115678 7.945755 3.831377 3 9 0 3.888832 9.618393 3.864472 4 8 0 3.105113 5.629130 4.901141 5 1 0 3.257170 5.388172 3.965637 6 7 0 5.277048 7.434527 0.956559 7 7 0 4.369529 6.034438 2.467815 8 7 0 4.958079 7.079241 3.088882 9 7 0 2.047212 7.544768 8.477737 10 7 0 -0.367746 9.397645 15.460560 11 6 0 4.583855 6.293988 1.190475 12 6 0 5.490509 7.902993 2.173886 13 6 0 4.934250 7.174491 4.540272 14 6 0 3.530667 6.931671 5.060430 15 6 0 2.415896 8.011402 4.920372 16 6 0 1.057799 7.521366 4.582107 17 6 0 0.114226 8.377750 4.147389 18 6 0 0.348379 9.808752 4.259102 19 6 0 1.637470 10.186824 4.203005 20 6 0 2.661755 9.350701 4.358435 21 6 0 3.062556 7.583979 6.292786 22 6 0 2.279410 6.924845 7.358518 23 6 0 0.980533 5.534058 8.859940 24 6 0 1.311188 6.769197 9.346580 25 6 0 0.950141 7.317848 10.667414 26 6 0 0.332368 6.522240 11.641458 27 6 0 -0.010223 7.052508 12.874981 28 6 0 0.268345 8.396471 13.151354 29 6 0 0.890151 9.200391 12.190044 30 6 0 1.227059 8.659666 10.958182 31 6 0 -0.084005 8.951162 14.430555 32 1 0 4.227321 5.638171 0.409545 33 1 0 6.007524 8.813900 2.438655 34 1 0 0.825975 6.470162 4.700509 35 1 0 -0.477070 10.446072 4.570783 36 1 0 3.689884 8.376087 6.689431 37 1 0 0.405228 4.750890 9.331433 38 1 0 0.122384 5.476908 11.442720 39 1 0 -0.487498 6.433568 13.626211 40 1 0 1.104135 10.239996 12.411392 41 1 0 1.708362 9.272523 10.205459 42 1 0 5.317375 8.152147 4.821912 43 1 0 5.576979 6.395849 4.960052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932163 4.195608 0.000000 5 H 3.701985 5.067648 4.278318 0.977931 0.000000 6 N 7.610763 7.028006 3.892605 4.851442 4.161974 7 N 5.593668 5.966568 3.876397 2.772021 1.974455 8 N 5.646377 6.180023 2.862189 2.969948 2.553724 9 N 2.567173 5.635009 5.382723 4.192954 5.145284 10 N 9.353322 11.743308 12.354612 11.737282 12.702328 11 C 6.847360 6.495181 4.322614 4.049414 3.206574 12 C 6.915326 6.811081 2.892413 4.277674 3.810839 13 C 4.690870 6.139952 2.742675 2.421592 2.516691 14 C 3.350318 4.911972 2.962613 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915578 16 C 3.529950 2.338313 3.595452 2.806036 3.125345 17 C 4.630913 1.341323 3.983326 4.131400 4.341510 18 C 5.560857 2.407732 3.567461 5.047875 5.299879 19 C 5.762685 3.569358 2.346562 4.838796 5.070190 20 C 5.092035 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862824 3.273879 2.399984 3.205474 22 C 1.743887 5.000961 4.696148 2.898166 3.850847 23 C 1.714327 5.957922 7.077761 4.493881 5.399867 24 C 2.543478 6.139335 6.694451 4.927458 5.886308 25 C 3.989183 7.168911 7.759410 6.383227 7.345737 26 C 4.701613 8.069734 9.094840 7.342863 8.292093 27 C 6.077726 9.154600 10.147693 8.678332 9.634432 28 C 6.764321 9.432956 10.042271 9.152675 10.117329 29 C 6.301568 8.687047 8.859005 8.413565 9.368920 30 C 4.985124 7.535877 7.637075 7.028441 7.982462 31 C 8.197999 10.696624 11.307994 10.583766 11.548716 32 H 7.359637 6.751409 5.281407 4.629672 3.694521 33 H 7.416765 7.309813 2.677502 4.962921 4.650992 34 H 2.934858 2.588974 4.471176 2.437634 2.760697 35 H 6.167514 2.684423 4.499447 6.011996 6.316098 36 H 3.746197 5.607771 3.092459 3.329521 4.066193 37 H 2.445131 6.539950 8.106525 5.261955 6.109948 38 H 4.422997 8.096947 9.421671 7.191113 8.108115 39 H 6.776183 9.930765 11.161851 9.469996 10.413552 40 H 7.129305 9.154658 9.010592 9.037027 9.975295 41 H 4.921207 7.096791 6.714328 6.584908 7.511482 42 H 5.274713 6.512137 2.259935 3.356486 3.552070 43 H 4.719454 6.961881 3.799333 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617660 6.142445 0.000000 10 N 15.687051 14.232511 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609450 2.431811 1.454707 4.896502 12.341243 14 C 4.488258 2.868862 2.438500 3.775516 11.377230 15 C 4.922478 3.706765 3.268942 3.606732 10.989353 16 C 5.563650 4.201041 4.199689 4.019380 11.130738 17 C 6.142132 5.140008 5.125376 4.814791 11.369271 18 C 6.390267 5.798604 5.483520 5.080210 11.231852 19 C 5.600096 5.264726 4.682392 5.041992 11.461948 20 C 4.699387 4.181929 3.470505 4.539571 11.508139 21 C 5.779414 4.328933 3.756697 2.409663 9.955121 22 C 7.087361 5.392625 5.042708 1.300335 8.874979 23 C 9.194305 7.252237 7.177296 2.307994 7.766167 24 C 9.303932 7.563777 7.249464 1.377726 6.863550 25 C 10.631860 8.976235 8.576402 2.459623 5.388564 26 C 11.808861 10.034558 9.739303 3.741041 4.831527 27 C 13.044154 11.337010 10.975085 4.879663 3.508947 28 C 13.218376 11.684902 11.179538 5.072717 2.596034 29 C 12.188286 10.800512 10.192079 4.226239 3.509628 30 C 10.859826 9.426201 8.851223 2.840467 4.833159 31 C 14.580453 13.093830 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179658 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895694 4.210885 4.476897 4.112621 11.214893 35 H 7.432488 6.882914 6.562959 5.482139 10.940677 36 H 6.022578 4.875170 4.031636 2.566613 9.718058 37 H 10.053609 8.029473 8.069642 3.351218 7.730202 38 H 11.847464 9.944748 9.784582 4.095379 5.635197 39 H 13.955357 12.176199 11.878826 5.845195 3.487826 40 H 12.509878 11.279372 10.571303 4.860790 3.489042 41 H 10.082455 8.799894 8.125074 2.466775 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126528 43 H 4.146899 2.792813 2.085987 5.114038 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621682 1.516433 0.000000 15 C 4.643457 4.124099 2.680858 1.558252 0.000000 16 C 5.044075 5.059061 3.892165 2.586815 1.482898 17 C 5.750042 5.746697 4.983455 3.820584 2.455484 18 C 6.301531 5.866989 5.296093 4.364250 2.818222 19 C 5.736784 4.917227 4.478466 3.862046 2.419303 20 C 4.803533 3.856160 3.151696 2.664491 1.473072 21 C 5.478321 4.791875 2.596580 1.470828 1.576190 22 C 6.614620 6.176435 3.879821 2.616659 2.672787 23 C 8.507768 8.405657 6.081318 4.784641 4.870081 24 C 8.801035 8.378530 6.032531 4.829448 4.728082 25 C 10.201203 9.648698 7.309963 6.184378 5.971427 26 C 11.284959 10.869583 8.487026 7.328485 7.192474 27 C 12.578099 12.062123 9.691753 8.580193 8.371459 28 C 12.888239 12.166320 9.869886 8.845985 8.515240 29 C 11.961653 11.098197 8.886958 7.934155 7.522614 30 C 10.595877 9.793540 7.559007 6.563235 6.187788 31 C 14.288079 13.505547 11.231969 10.244190 9.878068 32 H 1.080307 3.136552 4.463510 4.877417 5.409348 33 H 3.151943 1.080351 2.873390 4.068330 4.438774 34 H 5.145195 5.494971 4.171292 2.767290 2.225221 35 H 7.367444 6.915516 6.323492 5.352824 3.797247 36 H 5.947507 4.884283 2.758834 2.182964 2.210341 37 H 9.279939 9.328790 7.024322 5.724128 5.842189 38 H 11.210748 10.982438 8.583684 7.380133 7.363754 39 H 13.430771 13.001982 10.606536 9.474511 9.311867 40 H 12.393079 11.380175 9.274785 8.418415 7.924817 41 H 9.920185 8.982562 6.848536 5.938999 5.479341 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899537 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056136 3.629443 2.650219 22 C 3.091380 4.136460 4.653190 4.583651 3.877043 23 C 4.717543 5.571823 6.311920 6.615651 6.136515 24 C 4.830131 5.572410 6.004026 6.184092 5.776658 25 C 6.089661 6.658294 6.901680 7.105775 6.845826 26 C 7.166515 7.723444 8.080879 8.394228 8.152832 27 C 8.374500 8.828512 9.053112 9.367070 9.216979 28 C 8.649916 9.005304 9.004060 9.227829 9.162663 29 C 7.792813 8.121767 7.972670 8.082347 8.030895 30 C 6.479097 6.906864 6.853477 6.937800 6.789149 31 C 10.016983 10.301048 10.216695 10.444765 10.447317 32 H 5.567995 6.196315 6.874520 6.464357 5.641596 33 H 5.546604 6.151501 6.027411 4.908689 3.894597 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697768 2.727722 37 H 5.536920 6.333491 7.163361 7.574205 7.140090 38 H 7.219613 7.850911 8.391681 8.768824 8.464146 39 H 9.239429 9.694843 9.991661 10.363360 10.213674 40 H 8.287991 8.528870 8.198595 8.225867 8.250281 41 H 5.925527 6.327883 6.123419 6.072103 5.924759 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305185 7.330628 9.053267 9.468560 10.898858 33 H 5.003985 6.455418 8.789818 8.599756 9.773831 34 H 2.962807 3.063368 4.266268 4.680900 6.028096 35 H 4.866807 5.269600 6.682017 6.286932 6.999402 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293344 4.840453 2.722212 2.734423 2.162254 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951775 6.156543 5.896943 4.634909 3.406481 41 H 4.471469 3.734000 4.039341 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199572 7.344296 43 H 3.083854 4.111744 6.089263 6.130088 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624809 12.751716 11.375620 33 H 11.052180 12.175084 12.160360 11.019368 9.770310 34 H 6.958674 8.237739 8.685528 7.971913 6.641781 35 H 8.126875 8.982980 8.853402 7.840546 6.847932 36 H 6.263564 7.328279 7.311894 6.226935 4.936411 37 H 2.911908 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603087 9.718252 9.743306 8.659590 7.392027 43 H 8.494887 9.710516 9.964011 9.061159 7.747531 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082520 5.538388 6.120257 0.000000 35 H 9.980198 7.909684 7.018541 4.186002 0.000000 36 H 8.631219 6.871826 4.861299 3.973705 5.112437 37 H 6.624400 9.746576 9.767505 4.957659 7.475115 38 H 4.586958 11.773167 11.262485 6.851204 8.501497 39 H 2.673585 14.054979 13.153429 9.021901 9.904599 40 H 2.673909 13.227827 11.204126 8.587591 8.001114 41 H 4.600791 10.747725 8.889116 6.239896 6.156534 42 H 11.051667 5.193965 2.567905 4.797550 6.237046 43 H 11.325492 4.806534 3.519912 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612568 2.250475 0.000000 39 H 8.327233 4.698243 2.460647 0.000000 40 H 6.549892 6.332843 4.958746 4.300927 0.000000 41 H 4.134305 4.786151 4.295676 4.958125 2.483391 42 H 2.487268 7.485554 8.830625 10.684837 8.928085 43 H 3.236236 6.968635 8.521857 10.577410 9.502960 41 42 43 41 H 0.000000 42 H 6.577446 0.000000 43 H 7.124307 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327915711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2284 1521. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000146 -0.000000192 -0.000000926 2 9 -0.000000242 0.000001123 0.000000385 3 9 -0.000000332 0.000001405 0.000000764 4 8 -0.000000008 0.000000915 -0.000000886 5 1 -0.000000086 0.000001331 -0.000001031 6 7 -0.000000405 0.000002733 -0.000000321 7 7 -0.000000248 0.000002043 -0.000000809 8 7 -0.000000234 0.000001759 -0.000000404 9 7 0.000000112 -0.000000661 -0.000000005 10 7 0.000000472 -0.000003773 0.000000977 11 6 -0.000000337 0.000002651 -0.000000698 12 6 -0.000000311 0.000002152 -0.000000112 13 6 -0.000000159 0.000001173 -0.000000364 14 6 -0.000000078 0.000000855 -0.000000373 15 6 -0.000000169 0.000000892 0.000000135 16 6 -0.000000149 0.000000916 0.000000059 17 6 -0.000000230 0.000001094 0.000000472 18 6 -0.000000303 0.000000991 0.000001063 19 6 -0.000000333 0.000001183 0.000001162 20 6 -0.000000295 0.000001081 0.000000721 21 6 -0.000000023 0.000000302 -0.000000058 22 6 0.000000072 -0.000000206 -0.000000297 23 6 0.000000265 -0.000000916 -0.000000811 24 6 0.000000220 -0.000001094 -0.000000307 25 6 0.000000278 -0.000001670 -0.000000036 26 6 0.000000409 -0.000002151 -0.000000280 27 6 0.000000498 -0.000002526 -0.000000020 28 6 0.000000360 -0.000002725 0.000000566 29 6 0.000000162 -0.000002406 0.000000888 30 6 0.000000186 -0.000001746 0.000000538 31 6 0.000000519 -0.000003478 0.000000493 32 1 -0.000000354 0.000002915 -0.000000976 33 1 -0.000000366 0.000002135 0.000000257 34 1 -0.000000094 0.000000869 -0.000000385 35 1 -0.000000331 0.000000849 0.000001391 36 1 -0.000000067 0.000000181 0.000000230 37 1 0.000000332 -0.000001137 -0.000001092 38 1 0.000000472 -0.000002074 -0.000000759 39 1 0.000000572 -0.000003031 -0.000000323 40 1 0.000000200 -0.000002433 0.000001176 41 1 0.000000116 -0.000001430 0.000000720 42 1 -0.000000186 0.000001075 0.000000019 43 1 -0.000000056 0.000001025 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003773 RMS 0.000001121 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 0.000000051 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 119 121 166 DE= -2.50D-11 DEPred=-4.73D-12 R= 5.29D+00 Trust test= 5.29D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00225 0.00383 0.00639 0.00847 Eigenvalues --- 0.01181 0.01548 0.01628 0.01706 0.01807 Eigenvalues --- 0.01823 0.01918 0.01970 0.02034 0.02094 Eigenvalues --- 0.02113 0.02144 0.02155 0.02187 0.02197 Eigenvalues --- 0.02206 0.02226 0.02254 0.02272 0.02361 Eigenvalues --- 0.02499 0.02574 0.02591 0.02624 0.03054 Eigenvalues --- 0.03214 0.03608 0.04867 0.05340 0.05718 Eigenvalues --- 0.05975 0.06103 0.06799 0.07095 0.07494 Eigenvalues --- 0.07874 0.08145 0.09166 0.10562 0.12299 Eigenvalues --- 0.12992 0.14379 0.15498 0.15874 0.15941 Eigenvalues --- 0.15986 0.16002 0.16007 0.16040 0.16118 Eigenvalues --- 0.16485 0.17115 0.18398 0.19506 0.21189 Eigenvalues --- 0.22003 0.22236 0.22930 0.23146 0.23875 Eigenvalues --- 0.24031 0.24345 0.24456 0.24790 0.24987 Eigenvalues --- 0.25394 0.25690 0.26066 0.27739 0.28834 Eigenvalues --- 0.29754 0.30659 0.31423 0.32165 0.32593 Eigenvalues --- 0.33334 0.34131 0.34405 0.34719 0.34929 Eigenvalues --- 0.35122 0.35250 0.35324 0.35361 0.35422 Eigenvalues --- 0.35453 0.35546 0.35609 0.35816 0.35984 Eigenvalues --- 0.36140 0.37624 0.39332 0.40267 0.42365 Eigenvalues --- 0.42537 0.44698 0.45641 0.46070 0.46381 Eigenvalues --- 0.46876 0.48009 0.48500 0.49496 0.50354 Eigenvalues --- 0.50830 0.51735 0.52073 0.52328 0.53891 Eigenvalues --- 0.55367 0.55648 0.56944 0.59387 0.60870 Eigenvalues --- 0.64310 0.68556 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.13020855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45089 0.54911 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 3.29547 0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 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D55 -2.46939 -0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 -0.00000 -0.00000 -0.00001 1.24707 D58 -2.03916 0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00712 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 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 0.000011 0.000004 NO Predicted change in Energy=-1.001103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612529 5.315349 7.281439 2 9 0 -1.115674 7.945757 3.831385 3 9 0 3.888840 9.618391 3.864482 4 8 0 3.105115 5.629126 4.901140 5 1 0 3.257164 5.388173 3.965634 6 7 0 5.277037 7.434536 0.956555 7 7 0 4.369511 6.034448 2.467807 8 7 0 4.958075 7.079241 3.088877 9 7 0 2.047217 7.544765 8.477739 10 7 0 -0.367766 9.397655 15.460549 11 6 0 4.583833 6.294003 1.190468 12 6 0 5.490510 7.902992 2.173883 13 6 0 4.934253 7.174484 4.540268 14 6 0 3.530672 6.931666 5.060430 15 6 0 2.415902 8.011399 4.920378 16 6 0 1.057803 7.521365 4.582115 17 6 0 0.114232 8.377751 4.147396 18 6 0 0.348386 9.808753 4.259109 19 6 0 1.637477 10.186824 4.203011 20 6 0 2.661761 9.350699 4.358442 21 6 0 3.062564 7.583973 6.292789 22 6 0 2.279418 6.924839 7.358521 23 6 0 0.980544 5.534052 8.859945 24 6 0 1.311194 6.769193 9.346582 25 6 0 0.950142 7.317847 10.667414 26 6 0 0.332373 6.522239 11.641461 27 6 0 -0.010223 7.052509 12.874980 28 6 0 0.268335 8.396476 13.151349 29 6 0 0.890138 9.200395 12.190036 30 6 0 1.227051 8.659668 10.958176 31 6 0 -0.084020 8.951169 14.430546 32 1 0 4.227289 5.638195 0.409536 33 1 0 6.007536 8.813892 2.438656 34 1 0 0.825978 6.470162 4.700518 35 1 0 -0.477062 10.446073 4.570788 36 1 0 3.689895 8.376079 6.689434 37 1 0 0.405240 4.750883 9.331439 38 1 0 0.122397 5.476905 11.442726 39 1 0 -0.487495 6.433569 13.626212 40 1 0 1.104115 10.240003 12.411380 41 1 0 1.708351 9.272525 10.205452 42 1 0 5.317382 8.152138 4.821911 43 1 0 5.576981 6.395839 4.960042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067640 4.278317 0.977931 0.000000 6 N 7.610764 7.027998 3.892603 4.851444 4.161976 7 N 5.593666 5.966548 3.876389 2.772020 1.974455 8 N 5.646377 6.180016 2.862186 2.969949 2.553725 9 N 2.567173 5.635004 5.382717 4.192955 5.145284 10 N 9.353322 11.743288 12.354602 11.737283 12.702328 11 C 6.847360 6.495161 4.322606 4.049415 3.206576 12 C 6.915328 6.811080 2.892415 4.277676 3.810843 13 C 4.690869 6.139950 2.742673 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912004 15 C 3.672697 3.696246 2.422166 2.480043 2.915575 16 C 3.529955 2.338313 3.595453 2.806035 3.125340 17 C 4.630921 1.341323 3.983327 4.131398 4.341502 18 C 5.560865 2.407732 3.567461 5.047874 5.299872 19 C 5.762691 3.569359 2.346561 4.838797 5.070186 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000961 4.696145 2.898167 3.850846 23 C 1.714327 5.957924 7.077758 4.493882 5.399866 24 C 2.543478 6.139331 6.694446 4.927459 5.886307 25 C 3.989183 7.168902 7.759403 6.383228 7.345737 26 C 4.701613 8.069729 9.094834 7.342865 8.292094 27 C 6.077726 9.154590 10.147686 8.678334 9.634432 28 C 6.764321 9.432939 10.042262 9.152676 10.117328 29 C 6.301568 8.687027 8.858995 8.413566 9.368919 30 C 4.985124 7.535859 7.637066 7.028442 7.982461 31 C 8.197999 10.696605 11.307984 10.583767 11.548716 32 H 7.359637 6.751381 5.281398 4.629672 3.694521 33 H 7.416768 7.309820 2.677512 4.962924 4.650996 34 H 2.934861 2.588973 4.471177 2.437633 2.760693 35 H 6.167524 2.684422 4.499447 6.011996 6.316091 36 H 3.746196 5.607772 3.092454 3.329522 4.066193 37 H 2.445131 6.539953 8.106523 5.261955 6.109948 38 H 4.422997 8.096948 9.421666 7.191114 8.108116 39 H 6.776183 9.930758 11.161844 9.469997 10.413553 40 H 7.129305 9.154634 9.010580 9.037028 9.975294 41 H 4.921206 7.096771 6.714317 6.584909 7.511480 42 H 5.274712 6.512138 2.259934 3.356485 3.552071 43 H 4.719452 6.961878 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617656 6.142445 0.000000 10 N 15.687048 14.232508 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420317 12 C 1.321707 2.198747 1.341367 7.191883 14.597564 13 C 3.609449 2.431812 1.454707 4.896505 12.341249 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922475 3.706754 3.268939 3.606729 10.989345 16 C 5.563646 4.201026 4.199685 4.019375 11.130725 17 C 6.142124 5.139989 5.125369 4.814786 11.369255 18 C 6.390255 5.798584 5.483512 5.080207 11.231836 19 C 5.600086 5.264709 4.682386 5.041989 11.461934 20 C 4.699381 4.181916 3.470500 4.539567 11.508128 21 C 5.779413 4.328928 3.756696 2.409663 9.955121 22 C 7.087361 5.392621 5.042708 1.300335 8.874979 23 C 9.194306 7.252235 7.177297 2.307994 7.766166 24 C 9.303932 7.563775 7.249465 1.377726 6.863549 25 C 10.631859 8.976232 8.576403 2.459623 5.388564 26 C 11.808861 10.034557 9.739304 3.741041 4.831527 27 C 13.044153 11.337009 10.975086 4.879663 3.508947 28 C 13.218374 11.684899 11.179539 5.072717 2.596034 29 C 12.188283 10.800509 10.192080 4.226239 3.509628 30 C 10.859823 9.426197 8.851224 2.840467 4.833159 31 C 14.580451 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572258 16.179649 33 H 2.152411 3.226342 2.129124 7.332485 14.510511 34 H 5.895694 4.210875 4.476895 4.112613 11.214878 35 H 7.432475 6.882893 6.562951 5.482138 10.940659 36 H 6.022576 4.875166 4.031635 2.566614 9.718060 37 H 10.053610 8.029471 8.069642 3.351218 7.730202 38 H 11.847465 9.944747 9.784583 4.095379 5.635197 39 H 13.955356 12.176198 11.878828 5.845194 3.487826 40 H 12.509873 11.279367 10.571304 4.860790 3.489042 41 H 10.082451 8.799889 8.125075 2.466775 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126534 43 H 4.146899 2.792817 2.085987 5.114045 12.434290 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621684 1.516433 0.000000 15 C 4.643447 4.124100 2.680859 1.558252 0.000000 16 C 5.044063 5.059062 3.892164 2.586814 1.482898 17 C 5.750023 5.746696 4.983453 3.820583 2.455483 18 C 6.301510 5.866986 5.296092 4.364250 2.818222 19 C 5.736766 4.917226 4.478466 3.862046 2.419304 20 C 4.803520 3.856160 3.151696 2.664491 1.473072 21 C 5.478317 4.791876 2.596580 1.470828 1.576190 22 C 6.614618 6.176436 3.879822 2.616659 2.672786 23 C 8.507767 8.405658 6.081319 4.784641 4.870081 24 C 8.801032 8.378531 6.032534 4.829448 4.728079 25 C 10.201200 9.648699 7.309967 6.184378 5.971423 26 C 11.284957 10.869585 8.487029 7.328486 7.192471 27 C 12.578096 12.062125 9.691757 8.580194 8.371454 28 C 12.888234 12.166321 9.869892 8.845986 8.515234 29 C 11.961647 11.098198 8.886964 7.934156 7.522606 30 C 10.595871 9.793541 7.559012 6.563236 6.187780 31 C 14.288073 13.505548 11.231975 10.244191 9.878060 32 H 1.080307 3.136552 4.463511 4.877413 5.409336 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145188 5.494975 4.171292 2.767290 2.225221 35 H 7.367422 6.915514 6.323492 5.352825 3.797247 36 H 5.947503 4.884283 2.758835 2.182964 2.210341 37 H 9.279938 9.328792 7.024323 5.724128 5.842190 38 H 11.210748 10.982440 8.583686 7.380133 7.363753 39 H 13.430770 13.001984 10.606540 9.474512 9.311864 40 H 12.393071 11.380176 9.274792 8.418416 7.924807 41 H 9.920178 8.982563 6.848542 5.939000 5.479331 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091379 4.136461 4.653193 4.583653 3.877042 23 C 4.717543 5.571825 6.311924 6.615654 6.136515 24 C 4.830126 5.572406 6.004024 6.184091 5.776655 25 C 6.089653 6.658286 6.901673 7.105769 6.845820 26 C 7.166510 7.723439 8.080876 8.394225 8.152827 27 C 8.374492 8.828504 9.053105 9.367064 9.216973 28 C 8.649905 9.005291 9.004047 9.227819 9.162655 29 C 7.792799 8.121751 7.972653 8.082334 8.030885 30 C 6.479085 6.906850 6.853463 6.937788 6.789139 31 C 10.016970 10.301033 10.216680 10.444753 10.447307 32 H 5.567978 6.196289 6.874492 6.464333 5.641579 33 H 5.546611 6.151508 6.027418 4.908697 3.894605 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373181 3.697771 2.727721 37 H 5.536920 6.333494 7.163365 7.574208 7.140090 38 H 7.219612 7.850912 8.391683 8.768824 8.464144 39 H 9.239423 9.694837 9.991656 10.363355 10.213668 40 H 8.287975 8.528850 8.198574 8.225850 8.250269 41 H 5.925512 6.327865 6.123401 6.072089 5.924747 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475119 0.000000 26 C 6.098321 4.721932 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305180 7.330624 9.053265 9.468556 10.898852 33 H 5.003988 6.455421 8.789821 8.599759 9.773835 34 H 2.962806 3.063365 4.266266 4.680893 6.028087 35 H 4.866812 5.269605 6.682023 6.286932 6.999397 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293344 4.840453 2.722213 2.734423 2.162254 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951775 6.156543 5.896942 4.634909 3.406481 41 H 4.471469 3.734000 4.039340 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199574 7.344299 43 H 3.083856 4.111747 6.089266 6.130095 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920907 13.241755 13.624801 12.751707 11.375611 33 H 11.052184 12.175088 12.160364 11.019372 9.770315 34 H 6.958667 8.237730 8.685516 7.971899 6.641768 35 H 8.126874 8.982974 8.853389 7.840529 6.847918 36 H 6.263565 7.328281 7.311896 6.226939 4.936414 37 H 2.911909 4.245796 5.282121 5.310825 4.312800 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603089 9.718255 9.743310 8.659596 7.392032 43 H 8.494895 9.710526 9.964024 9.061173 7.747544 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082506 5.538376 6.120264 0.000000 35 H 9.980183 7.909654 7.018548 4.186001 0.000000 36 H 8.631221 6.871820 4.861302 3.973704 5.112442 37 H 6.624400 9.746575 9.767508 4.957657 7.475121 38 H 4.586958 11.773166 11.262488 6.851201 8.501501 39 H 2.673584 14.054975 13.153432 9.021893 9.904595 40 H 2.673909 13.227815 11.204131 8.587575 8.001092 41 H 4.600791 10.747715 8.889120 6.239881 6.156516 42 H 11.051672 5.193964 2.567905 4.797551 6.237049 43 H 11.325506 4.806537 3.519908 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612567 2.250476 0.000000 39 H 8.327234 4.698243 2.460647 0.000000 40 H 6.549896 6.332843 4.958746 4.300927 0.000000 41 H 4.134310 4.786151 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830625 10.684839 8.928092 43 H 3.236239 6.968636 8.521862 10.577419 9.502977 41 42 43 41 H 0.000000 42 H 6.577453 0.000000 43 H 7.124321 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333188210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000011 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3121 1083. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 -0.000000185 -0.000000912 2 9 -0.000000220 0.000001139 0.000000396 3 9 -0.000000308 0.000001413 0.000000737 4 8 -0.000000045 0.000000904 -0.000000883 5 1 -0.000000079 0.000001337 -0.000001017 6 7 -0.000000385 0.000002737 -0.000000283 7 7 -0.000000245 0.000002063 -0.000000842 8 7 -0.000000174 0.000001798 -0.000000420 9 7 0.000000144 -0.000000691 -0.000000040 10 7 0.000000497 -0.000003815 0.000000942 11 6 -0.000000303 0.000002552 -0.000000719 12 6 -0.000000412 0.000002222 -0.000000112 13 6 -0.000000127 0.000001167 -0.000000384 14 6 -0.000000097 0.000000866 -0.000000371 15 6 -0.000000147 0.000000818 0.000000197 16 6 -0.000000193 0.000000969 0.000000025 17 6 -0.000000215 0.000001020 0.000000462 18 6 -0.000000326 0.000001075 0.000001081 19 6 -0.000000367 0.000001103 0.000001155 20 6 -0.000000278 0.000001118 0.000000730 21 6 -0.000000058 0.000000341 -0.000000085 22 6 0.000000051 -0.000000157 -0.000000286 23 6 0.000000219 -0.000000915 -0.000000819 24 6 0.000000226 -0.000001093 -0.000000274 25 6 0.000000273 -0.000001687 -0.000000033 26 6 0.000000386 -0.000002140 -0.000000324 27 6 0.000000441 -0.000002739 -0.000000091 28 6 0.000000396 -0.000002803 0.000000455 29 6 0.000000302 -0.000002299 0.000000722 30 6 0.000000225 -0.000001768 0.000000518 31 6 0.000000411 -0.000003295 0.000000826 32 1 -0.000000335 0.000002893 -0.000000978 33 1 -0.000000374 0.000002122 0.000000261 34 1 -0.000000082 0.000000871 -0.000000388 35 1 -0.000000316 0.000000835 0.000001407 36 1 -0.000000064 0.000000180 0.000000235 37 1 0.000000331 -0.000001138 -0.000001083 38 1 0.000000440 -0.000002054 -0.000000758 39 1 0.000000535 -0.000003028 -0.000000304 40 1 0.000000229 -0.000002402 0.000001212 41 1 0.000000127 -0.000001439 0.000000756 42 1 -0.000000180 0.000001070 0.000000028 43 1 -0.000000071 0.000001033 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000015 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 119 121 167 DE= -8.19D-12 DEPred=-1.00D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00065 0.00226 0.00374 0.00640 0.00847 Eigenvalues --- 0.01144 0.01546 0.01625 0.01704 0.01781 Eigenvalues --- 0.01822 0.01917 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02155 0.02186 0.02194 Eigenvalues --- 0.02206 0.02211 0.02252 0.02271 0.02360 Eigenvalues --- 0.02499 0.02574 0.02578 0.02622 0.03016 Eigenvalues --- 0.03159 0.03598 0.04850 0.05316 0.05707 Eigenvalues --- 0.05970 0.06102 0.06799 0.07085 0.07494 Eigenvalues --- 0.07874 0.08150 0.09165 0.10539 0.12268 Eigenvalues --- 0.12990 0.14375 0.15500 0.15867 0.15924 Eigenvalues --- 0.15980 0.15999 0.16006 0.16035 0.16105 Eigenvalues --- 0.16484 0.17034 0.18398 0.19408 0.21183 Eigenvalues --- 0.22003 0.22221 0.22904 0.23157 0.23856 Eigenvalues --- 0.24033 0.24346 0.24422 0.24792 0.24987 Eigenvalues --- 0.25390 0.25636 0.26039 0.27671 0.28762 Eigenvalues --- 0.29637 0.30640 0.31349 0.32005 0.32593 Eigenvalues --- 0.33300 0.34083 0.34365 0.34720 0.34899 Eigenvalues --- 0.35120 0.35233 0.35325 0.35361 0.35419 Eigenvalues --- 0.35453 0.35540 0.35599 0.35818 0.35983 Eigenvalues --- 0.36131 0.37733 0.39009 0.40265 0.42364 Eigenvalues --- 0.42534 0.44651 0.45642 0.46086 0.46376 Eigenvalues --- 0.46881 0.47804 0.48507 0.49174 0.50341 Eigenvalues --- 0.50630 0.51539 0.52042 0.52151 0.53722 Eigenvalues --- 0.55179 0.55503 0.56893 0.59122 0.60893 Eigenvalues --- 0.64309 0.68769 1.30043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.52424617D-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= 6.45530471D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 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2.07960 A44 2.18356 -0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 0.00000 0.00000 0.00000 0.00000 2.07924 A61 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 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0.00000 0.00000 1.21800 D23 2.29768 -0.00000 0.00000 0.00000 0.00000 2.29768 D24 0.14554 -0.00000 0.00000 0.00000 0.00000 0.14554 D25 -1.93167 0.00000 0.00000 0.00000 0.00000 -1.93167 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00000 -0.00000 -1.30146 D32 -2.60509 -0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97224 0.00000 0.00000 -0.00000 -0.00000 -2.97224 D34 0.80677 0.00000 0.00000 -0.00000 -0.00000 0.80677 D35 -0.49686 0.00000 0.00000 -0.00000 -0.00000 -0.49686 D36 -0.86949 -0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 -0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 -0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 0.00000 0.00000 0.00000 0.00000 0.07751 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52756 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00000 -0.00000 -0.12654 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00203 D77 1.19190 0.00000 0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96272 D79 -2.74183 0.00000 0.00000 -0.00000 -0.00000 -2.74184 D80 0.38674 -0.00000 0.00000 -0.00000 -0.00000 0.38674 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01780 0.00000 0.00000 0.00003 0.00003 -3.01776 D86 0.12470 0.00000 0.00000 0.00003 0.00003 0.12473 D87 0.13190 0.00000 0.00000 0.00003 0.00003 0.13193 D88 -3.00879 0.00000 0.00000 0.00003 0.00003 -3.00876 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-1.641626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612511 5.315355 7.281433 2 9 0 -1.115674 7.945772 3.831378 3 9 0 3.888844 9.618389 3.864480 4 8 0 3.105107 5.629126 4.901139 5 1 0 3.257157 5.388173 3.965633 6 7 0 5.277050 7.434528 0.956559 7 7 0 4.369512 6.034445 2.467809 8 7 0 4.958077 7.079236 3.088880 9 7 0 2.047213 7.544765 8.477738 10 7 0 -0.367756 9.397649 15.460555 11 6 0 4.583841 6.293998 1.190470 12 6 0 5.490519 7.902984 2.173888 13 6 0 4.934250 7.174480 4.540271 14 6 0 3.530667 6.931665 5.060430 15 6 0 2.415901 8.011401 4.920375 16 6 0 1.057801 7.521372 4.582109 17 6 0 0.114233 8.377761 4.147391 18 6 0 0.348392 9.808762 4.259107 19 6 0 1.637484 10.186829 4.203011 20 6 0 2.661765 9.350700 4.358440 21 6 0 3.062559 7.583973 6.292787 22 6 0 2.279410 6.924841 7.358519 23 6 0 0.980529 5.534057 8.859940 24 6 0 1.311188 6.769195 9.346580 25 6 0 0.950140 7.317847 10.667414 26 6 0 0.332402 6.522229 11.641472 27 6 0 -0.010192 7.052498 12.874993 28 6 0 0.268340 8.396472 13.151352 29 6 0 0.890113 9.200401 12.190028 30 6 0 1.227023 8.659675 10.958167 31 6 0 -0.084013 8.951164 14.430551 32 1 0 4.227298 5.638190 0.409537 33 1 0 6.007547 8.813883 2.438662 34 1 0 0.825973 6.470169 4.700510 35 1 0 -0.477055 10.446084 4.570787 36 1 0 3.689891 8.376077 6.689434 37 1 0 0.405219 4.750892 9.331432 38 1 0 0.122449 5.476889 11.442746 39 1 0 -0.487440 6.433551 13.626234 40 1 0 1.104069 10.240014 12.411364 41 1 0 1.708301 9.272539 10.205434 42 1 0 5.317381 8.152133 4.821915 43 1 0 5.576976 6.395833 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610767 7.028006 3.892604 4.851445 4.161978 7 N 5.593668 5.966553 3.876389 2.772021 1.974456 8 N 5.646378 6.180019 2.862187 2.969949 2.553726 9 N 2.567173 5.635008 5.382720 4.192955 5.145284 10 N 9.353321 11.743299 12.354608 11.737283 12.702328 11 C 6.847362 6.495169 4.322606 4.049416 3.206577 12 C 6.915329 6.811085 2.892417 4.277677 3.810844 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962613 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915574 16 C 3.529953 2.338312 3.595452 2.806035 3.125340 17 C 4.630917 1.341323 3.983327 4.131399 4.341503 18 C 5.560860 2.407732 3.567461 5.047875 5.299873 19 C 5.762687 3.569359 2.346562 4.838797 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957925 7.077760 4.493882 5.399867 24 C 2.543478 6.139335 6.694449 4.927459 5.886307 25 C 3.989183 7.168909 7.759407 6.383228 7.345736 26 C 4.701613 8.069756 9.094839 7.342862 8.292092 27 C 6.077726 9.154616 10.147691 8.678331 9.634431 28 C 6.764320 9.432949 10.042267 9.152675 10.117328 29 C 6.301567 8.687019 8.858999 8.413567 9.368920 30 C 4.985123 7.535848 7.637069 7.028443 7.982462 31 C 8.197999 10.696616 11.307990 10.583766 11.548715 32 H 7.359639 6.751391 5.281398 4.629674 3.694522 33 H 7.416769 7.309825 2.677515 4.962925 4.650997 34 H 2.934860 2.588973 4.471176 2.437634 2.760692 35 H 6.167518 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261956 6.109949 38 H 4.422997 8.096990 9.421671 7.191109 8.108112 39 H 6.776183 9.930795 11.161851 9.469994 10.413551 40 H 7.129304 9.154614 9.010584 9.037031 9.975296 41 H 4.921205 7.096741 6.714319 6.584912 7.511483 42 H 5.274713 6.512137 2.259935 3.356486 3.552072 43 H 4.719454 6.961880 3.799333 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232508 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454708 4.896503 12.341246 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706755 3.268940 3.606731 10.989350 16 C 5.563651 4.201029 4.199687 4.019379 11.130733 17 C 6.142132 5.139993 5.125373 4.814789 11.369264 18 C 6.390265 5.798588 5.483516 5.080209 11.231844 19 C 5.600094 5.264712 4.682388 5.041990 11.461941 20 C 4.699386 4.181918 3.470502 4.539569 11.508134 21 C 5.779415 4.328929 3.756697 2.409663 9.955121 22 C 7.087363 5.392622 5.042709 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307994 7.766165 24 C 9.303934 7.563775 7.249464 1.377726 6.863549 25 C 10.631861 8.976233 8.576402 2.459623 5.388564 26 C 11.808861 10.034555 9.739300 3.741039 4.831527 27 C 13.044154 11.337007 10.975082 4.879662 3.508947 28 C 13.218377 11.684899 11.179539 5.072718 2.596034 29 C 12.188287 10.800511 10.192084 4.226241 3.509628 30 C 10.859828 9.426200 8.851227 2.840469 4.833159 31 C 14.580453 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895697 4.210876 4.476896 4.112619 11.214887 35 H 7.432485 6.882898 6.562955 5.482139 10.940668 36 H 6.022577 4.875166 4.031635 2.566613 9.718059 37 H 10.053613 8.029473 8.069644 3.351218 7.730200 38 H 11.847463 9.944743 9.784574 4.095376 5.635197 39 H 13.955356 12.176195 11.878821 5.845193 3.487826 40 H 12.509879 11.279372 10.571310 4.860793 3.489042 41 H 10.082457 8.799894 8.125082 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126531 43 H 4.146898 2.792817 2.085987 5.114041 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124103 2.680858 1.558252 0.000000 16 C 5.044067 5.059065 3.892164 2.586815 1.482898 17 C 5.750030 5.746702 4.983454 3.820583 2.455484 18 C 6.301518 5.866992 5.296093 4.364250 2.818222 19 C 5.736772 4.917231 4.478466 3.862046 2.419303 20 C 4.803524 3.856164 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507769 8.405659 6.081319 4.784641 4.870082 24 C 8.801034 8.378532 6.032532 4.829448 4.728082 25 C 10.201202 9.648700 7.309964 6.184378 5.971426 26 C 11.284957 10.869581 8.487019 7.328483 7.192478 27 C 12.578098 12.062122 9.691748 8.580192 8.371462 28 C 12.888236 12.166322 9.869889 8.845985 8.515238 29 C 11.961650 11.098202 8.886967 7.934158 7.522606 30 C 10.595874 9.793545 7.559016 6.563238 6.187779 31 C 14.288076 13.505549 11.231972 10.244191 9.878064 32 H 1.080307 3.136551 4.463511 4.877415 5.409339 33 H 3.151943 1.080351 2.873389 4.068334 4.438783 34 H 5.145191 5.494977 4.171292 2.767290 2.225221 35 H 7.367430 6.915520 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210747 10.982433 8.583671 7.380128 7.363762 39 H 13.430770 13.001979 10.606528 9.474508 9.311873 40 H 12.393075 11.380183 9.274799 8.418419 7.924805 41 H 9.920182 8.982571 6.848553 5.939005 5.479326 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629443 2.650219 22 C 3.091380 4.136461 4.653191 4.583652 3.877043 23 C 4.717545 5.571825 6.311922 6.615652 6.136515 24 C 4.830130 5.572410 6.004026 6.184092 5.776657 25 C 6.089659 6.658292 6.901678 7.105773 6.845824 26 C 7.166526 7.723461 8.080895 8.394238 8.152836 27 C 8.374508 8.828524 9.053125 9.367077 9.216982 28 C 8.649912 9.005299 9.004054 9.227824 9.162659 29 C 7.792797 8.121745 7.972645 8.082329 8.030885 30 C 6.479080 6.906840 6.853451 6.937781 6.789138 31 C 10.016978 10.301042 10.216688 10.444759 10.447312 32 H 5.567983 6.196298 6.874501 6.464340 5.641583 33 H 5.546614 6.151513 6.027424 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536921 6.333492 7.163362 7.574205 7.140090 38 H 7.219635 7.850944 8.391713 8.768844 8.464155 39 H 9.239444 9.694866 9.991683 10.363375 10.213680 40 H 8.287967 8.528834 8.198556 8.225839 8.250265 41 H 5.925497 6.327840 6.123373 6.072069 5.924739 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127582 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468559 10.898855 33 H 5.003989 6.455422 8.789822 8.599759 9.773835 34 H 2.962807 3.063367 4.266269 4.680899 6.028094 35 H 4.866809 5.269601 6.682020 6.286933 6.999401 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896940 4.634909 3.406481 41 H 4.471473 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199572 7.344296 43 H 3.083856 4.111746 6.089264 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624805 12.751710 11.375614 33 H 11.052179 12.175084 12.160364 11.019377 9.770319 34 H 6.958684 8.237746 8.685524 7.971898 6.641766 35 H 8.126896 8.982996 8.853395 7.840517 6.847902 36 H 6.263559 7.328276 7.311895 6.226942 4.936418 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603078 9.718246 9.743307 8.659599 7.392037 43 H 8.494879 9.710511 9.964017 9.061176 7.747548 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082515 5.538379 6.120266 0.000000 35 H 9.980191 7.909664 7.018554 4.186002 0.000000 36 H 8.631220 6.871822 4.861302 3.973705 5.112439 37 H 6.624398 9.746578 9.767509 4.957659 7.475116 38 H 4.586959 11.773168 11.262479 6.851226 8.501536 39 H 2.673584 14.054979 13.153425 9.021915 9.904628 40 H 2.673909 13.227819 11.204139 8.587569 8.001067 41 H 4.600791 10.747717 8.889129 6.239869 6.156479 42 H 11.051669 5.193964 2.567905 4.797550 6.237047 43 H 11.325499 4.806537 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612557 2.250484 0.000000 39 H 8.327227 4.698246 2.460648 0.000000 40 H 6.549902 6.332838 4.958746 4.300927 0.000000 41 H 4.134320 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830609 10.684826 8.928101 43 H 3.236238 6.968637 8.521837 10.577398 9.502986 41 42 43 41 H 0.000000 42 H 6.577465 0.000000 43 H 7.124336 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330065195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000029 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2105 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2934 871. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 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 0.000000138 -0.000000202 -0.000000903 2 9 -0.000000166 0.000001145 0.000000392 3 9 -0.000000284 0.000001394 0.000000733 4 8 -0.000000068 0.000000924 -0.000000901 5 1 -0.000000066 0.000001301 -0.000001050 6 7 -0.000000422 0.000002714 -0.000000302 7 7 -0.000000158 0.000002109 -0.000000818 8 7 -0.000000280 0.000001737 -0.000000430 9 7 0.000000098 -0.000000645 0.000000020 10 7 0.000000496 -0.000003817 0.000000918 11 6 -0.000000384 0.000002490 -0.000000698 12 6 -0.000000325 0.000002262 0.000000029 13 6 -0.000000114 0.000001178 -0.000000442 14 6 -0.000000018 0.000000874 -0.000000385 15 6 -0.000000133 0.000000854 0.000000177 16 6 -0.000000146 0.000000889 0.000000051 17 6 -0.000000406 0.000001125 0.000000447 18 6 -0.000000225 0.000001016 0.000001077 19 6 -0.000000299 0.000001028 0.000001171 20 6 -0.000000390 0.000001263 0.000000679 21 6 -0.000000035 0.000000323 -0.000000059 22 6 0.000000065 -0.000000200 -0.000000286 23 6 0.000000263 -0.000000899 -0.000000782 24 6 0.000000200 -0.000001151 -0.000000350 25 6 0.000000274 -0.000001681 -0.000000021 26 6 0.000000378 -0.000002128 -0.000000316 27 6 0.000000451 -0.000002664 -0.000000103 28 6 0.000000394 -0.000002776 0.000000471 29 6 0.000000267 -0.000002361 0.000000803 30 6 0.000000234 -0.000001772 0.000000527 31 6 0.000000439 -0.000003327 0.000000765 32 1 -0.000000349 0.000002901 -0.000001007 33 1 -0.000000369 0.000002156 0.000000244 34 1 -0.000000097 0.000000811 -0.000000373 35 1 -0.000000347 0.000000861 0.000001411 36 1 -0.000000047 0.000000203 0.000000232 37 1 0.000000349 -0.000001121 -0.000001105 38 1 0.000000424 -0.000002053 -0.000000766 39 1 0.000000518 -0.000003027 -0.000000311 40 1 0.000000243 -0.000002410 0.000001212 41 1 0.000000146 -0.000001438 0.000000754 42 1 -0.000000163 0.000001082 0.000000034 43 1 -0.000000087 0.000001032 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003817 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 0.000000114 RMS 0.000000027 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 119 121 168 DE= -1.82D-11 DEPred=-1.64D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00226 0.00370 0.00639 0.00848 Eigenvalues --- 0.01118 0.01544 0.01624 0.01701 0.01764 Eigenvalues --- 0.01822 0.01916 0.01970 0.02035 0.02095 Eigenvalues --- 0.02113 0.02144 0.02155 0.02183 0.02190 Eigenvalues --- 0.02204 0.02206 0.02252 0.02271 0.02359 Eigenvalues --- 0.02499 0.02568 0.02574 0.02621 0.02984 Eigenvalues --- 0.03138 0.03595 0.04842 0.05305 0.05701 Eigenvalues --- 0.05975 0.06108 0.06799 0.07086 0.07496 Eigenvalues --- 0.07874 0.08160 0.09166 0.10523 0.12253 Eigenvalues --- 0.12990 0.14378 0.15502 0.15858 0.15914 Eigenvalues --- 0.15977 0.15998 0.16006 0.16034 0.16099 Eigenvalues --- 0.16484 0.16990 0.18398 0.19350 0.21181 Eigenvalues --- 0.22004 0.22206 0.22889 0.23162 0.23845 Eigenvalues --- 0.24034 0.24346 0.24400 0.24792 0.24986 Eigenvalues --- 0.25385 0.25595 0.26023 0.27615 0.28699 Eigenvalues --- 0.29560 0.30635 0.31324 0.31922 0.32592 Eigenvalues --- 0.33275 0.34073 0.34361 0.34721 0.34887 Eigenvalues --- 0.35119 0.35225 0.35324 0.35362 0.35418 Eigenvalues --- 0.35453 0.35539 0.35607 0.35818 0.35984 Eigenvalues --- 0.36125 0.37785 0.38970 0.40266 0.42367 Eigenvalues --- 0.42533 0.44607 0.45644 0.46098 0.46370 Eigenvalues --- 0.46898 0.47631 0.48499 0.48995 0.50302 Eigenvalues --- 0.50598 0.51503 0.52030 0.52134 0.53805 Eigenvalues --- 0.55097 0.55531 0.56926 0.59054 0.60948 Eigenvalues --- 0.64308 0.69178 1.30080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.03415979D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23748 0.76252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.989828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612523 5.315352 7.281437 2 9 0 -1.115675 7.945761 3.831384 3 9 0 3.888839 9.618391 3.864477 4 8 0 3.105112 5.629127 4.901140 5 1 0 3.257163 5.388173 3.965634 6 7 0 5.277044 7.434531 0.956557 7 7 0 4.369514 6.034446 2.467809 8 7 0 4.958077 7.079239 3.088878 9 7 0 2.047215 7.544765 8.477738 10 7 0 -0.367761 9.397652 15.460552 11 6 0 4.583840 6.293998 1.190470 12 6 0 5.490513 7.902990 2.173885 13 6 0 4.934252 7.174484 4.540269 14 6 0 3.530670 6.931667 5.060430 15 6 0 2.415900 8.011400 4.920376 16 6 0 1.057802 7.521367 4.582112 17 6 0 0.114230 8.377754 4.147395 18 6 0 0.348386 9.808755 4.259110 19 6 0 1.637477 10.186825 4.203011 20 6 0 2.661761 9.350699 4.358440 21 6 0 3.062561 7.583974 6.292787 22 6 0 2.279415 6.924841 7.358520 23 6 0 0.980538 5.534054 8.859943 24 6 0 1.311192 6.769194 9.346581 25 6 0 0.950141 7.317848 10.667414 26 6 0 0.332380 6.522236 11.641463 27 6 0 -0.010216 7.052506 12.874983 28 6 0 0.268338 8.396474 13.151350 29 6 0 0.890134 9.200396 12.190035 30 6 0 1.227045 8.659669 10.958175 31 6 0 -0.084016 8.951167 14.430548 32 1 0 4.227298 5.638188 0.409538 33 1 0 6.007538 8.813890 2.438657 34 1 0 0.825976 6.470164 4.700514 35 1 0 -0.477062 10.446076 4.570791 36 1 0 3.689892 8.376080 6.689433 37 1 0 0.405233 4.750887 9.331436 38 1 0 0.122408 5.476902 11.442730 39 1 0 -0.487482 6.433565 13.626217 40 1 0 1.104106 10.240004 12.411378 41 1 0 1.708341 9.272528 10.205449 42 1 0 5.317380 8.152139 4.821912 43 1 0 5.576980 6.395840 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278317 0.977931 0.000000 6 N 7.610765 7.028005 3.892603 4.851444 4.161976 7 N 5.593667 5.966554 3.876390 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553725 9 N 2.567173 5.635005 5.382720 4.192955 5.145284 10 N 9.353321 11.743292 12.354607 11.737283 12.702328 11 C 6.847361 6.495169 4.322607 4.049415 3.206576 12 C 6.915328 6.811084 2.892415 4.277676 3.810842 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962613 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529954 2.338313 3.595452 2.806035 3.125341 17 C 4.630918 1.341323 3.983327 4.131399 4.341504 18 C 5.560861 2.407732 3.567461 5.047875 5.299874 19 C 5.762688 3.569359 2.346562 4.838796 5.070187 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000960 4.696146 2.898167 3.850846 23 C 1.714327 5.957923 7.077760 4.493882 5.399867 24 C 2.543478 6.139331 6.694449 4.927459 5.886307 25 C 3.989183 7.168903 7.759406 6.383228 7.345737 26 C 4.701613 8.069735 9.094838 7.342864 8.292093 27 C 6.077726 9.154596 10.147690 8.678333 9.634432 28 C 6.764320 9.432942 10.042266 9.152676 10.117328 29 C 6.301568 8.687026 8.858999 8.413566 9.368919 30 C 4.985123 7.535857 7.637069 7.028442 7.982461 31 C 8.197999 10.696609 11.307989 10.583767 11.548716 32 H 7.359637 6.751392 5.281399 4.629673 3.694521 33 H 7.416768 7.309822 2.677512 4.962924 4.650996 34 H 2.934861 2.588974 4.471176 2.437634 2.760693 35 H 6.167519 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539951 8.106525 5.261955 6.109948 38 H 4.422997 8.096956 9.421669 7.191113 8.108115 39 H 6.776183 9.930766 11.161848 9.469996 10.413552 40 H 7.129305 9.154631 9.010585 9.037029 9.975295 41 H 4.921206 7.096765 6.714321 6.584910 7.511481 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719452 6.961880 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687050 14.232509 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454707 4.896504 12.341247 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922477 3.706756 3.268940 3.606730 10.989348 16 C 5.563649 4.201030 4.199687 4.019376 11.130729 17 C 6.142130 5.139995 5.125373 4.814786 11.369258 18 C 6.390263 5.798590 5.483516 5.080206 11.231838 19 C 5.600092 5.264714 4.682389 5.041989 11.461936 20 C 4.699385 4.181919 3.470502 4.539568 11.508132 21 C 5.779414 4.328929 3.756697 2.409663 9.955121 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766166 24 C 9.303933 7.563775 7.249465 1.377726 6.863549 25 C 10.631860 8.976233 8.576403 2.459623 5.388564 26 C 11.808861 10.034557 9.739303 3.741040 4.831527 27 C 13.044154 11.337008 10.975085 4.879663 3.508947 28 C 13.218376 11.684900 11.179539 5.072718 2.596034 29 C 12.188285 10.800510 10.192081 4.226240 3.509628 30 C 10.859826 9.426199 8.851225 2.840467 4.833159 31 C 14.580453 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179652 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895695 4.210877 4.476896 4.112617 11.214883 35 H 7.432484 6.882900 6.562955 5.482136 10.940660 36 H 6.022577 4.875167 4.031635 2.566614 9.718059 37 H 10.053611 8.029472 8.069643 3.351218 7.730201 38 H 11.847465 9.944746 9.784581 4.095378 5.635197 39 H 13.955357 12.176197 11.878826 5.845194 3.487826 40 H 12.509876 11.279369 10.571306 4.860791 3.489042 41 H 10.082454 8.799892 8.125077 2.466776 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126532 43 H 4.146898 2.792816 2.085987 5.114042 12.434285 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643450 4.124101 2.680858 1.558252 0.000000 16 C 5.044068 5.059064 3.892164 2.586815 1.482898 17 C 5.750031 5.746700 4.983454 3.820583 2.455484 18 C 6.301519 5.866991 5.296093 4.364250 2.818222 19 C 5.736773 4.917230 4.478466 3.862046 2.419303 20 C 4.803524 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378531 6.032533 4.829448 4.728080 25 C 10.201201 9.648700 7.309965 6.184378 5.971424 26 C 11.284958 10.869584 8.487026 7.328485 7.192474 27 C 12.578097 12.062125 9.691754 8.580193 8.371457 28 C 12.888236 12.166322 9.869890 8.845986 8.515236 29 C 11.961649 11.098199 8.886964 7.934156 7.522607 30 C 10.595873 9.793542 7.559012 6.563236 6.187782 31 C 14.288076 13.505549 11.231974 10.244191 9.878062 32 H 1.080307 3.136552 4.463511 4.877414 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145191 5.494975 4.171292 2.767290 2.225221 35 H 7.367431 6.915518 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210341 37 H 9.279939 9.328792 7.024323 5.724129 5.842189 38 H 11.210748 10.982438 8.583682 7.380132 7.363755 39 H 13.430770 13.001983 10.606536 9.474511 9.311867 40 H 12.393074 11.380178 9.274792 8.418417 7.924808 41 H 9.920180 8.982565 6.848544 5.939001 5.479332 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650219 22 C 3.091379 4.136460 4.653190 4.583651 3.877043 23 C 4.717543 5.571824 6.311921 6.615652 6.136515 24 C 4.830128 5.572406 6.004023 6.184090 5.776656 25 C 6.089656 6.658288 6.901673 7.105770 6.845822 26 C 7.166515 7.723444 8.080879 8.394227 8.152830 27 C 8.374497 8.828508 9.053109 9.367067 9.216977 28 C 8.649908 9.005293 9.004048 9.227820 9.162657 29 C 7.792801 8.121750 7.972651 8.082333 8.030886 30 C 6.479086 6.906848 6.853460 6.937787 6.789140 31 C 10.016974 10.301036 10.216682 10.444755 10.447310 32 H 5.567984 6.196299 6.874503 6.464341 5.641584 33 H 5.546612 6.151510 6.027421 4.908699 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727722 37 H 5.536920 6.333492 7.163362 7.574205 7.140090 38 H 7.219618 7.850918 8.391688 8.768828 8.464147 39 H 9.239429 9.694844 9.991661 10.363359 10.213672 40 H 8.287975 8.528847 8.198571 8.225849 8.250270 41 H 5.925511 6.327861 6.123395 6.072085 5.924747 42 H 4.312700 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518314 4.953761 3.764740 2.421976 30 C 5.127580 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053266 9.468558 10.898854 33 H 5.003989 6.455421 8.789821 8.599759 9.773835 34 H 2.962807 3.063366 4.266268 4.680897 6.028091 35 H 4.866809 5.269601 6.682019 6.286929 6.999395 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293343 4.840452 2.722213 2.734423 2.162253 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951776 6.156544 5.896942 4.634909 3.406481 41 H 4.471470 3.734001 4.039340 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344298 43 H 3.083856 4.111746 6.089265 6.130092 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624804 12.751710 11.375614 33 H 11.052182 12.175087 12.160364 11.019373 9.770316 34 H 6.958672 8.237736 8.685520 7.971902 6.641770 35 H 8.126876 8.982977 8.853388 7.840525 6.847912 36 H 6.263563 7.328279 7.311896 6.226939 4.936415 37 H 2.911909 4.245796 5.282120 5.310824 4.312799 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603086 9.718252 9.743309 8.659596 7.392033 43 H 8.494889 9.710520 9.964020 9.061171 7.747542 31 32 33 34 35 31 C 0.000000 32 H 15.038350 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082511 5.538380 6.120264 0.000000 35 H 9.980183 7.909665 7.018551 4.186002 0.000000 36 H 8.631221 6.871822 4.861302 3.973705 5.112438 37 H 6.624399 9.746576 9.767508 4.957658 7.475116 38 H 4.586958 11.773167 11.262486 6.851208 8.501506 39 H 2.673584 14.054977 13.153430 9.021901 9.904600 40 H 2.673909 13.227819 11.204133 8.587577 8.001085 41 H 4.600791 10.747718 8.889122 6.239881 6.156506 42 H 11.051670 5.193965 2.567905 4.797550 6.237048 43 H 11.325502 4.806537 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612565 2.250478 0.000000 39 H 8.327232 4.698244 2.460647 0.000000 40 H 6.549897 6.332842 4.958746 4.300927 0.000000 41 H 4.134311 4.786150 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830621 10.684836 8.928093 43 H 3.236238 6.968636 8.521854 10.577412 9.502976 41 42 43 41 H 0.000000 42 H 6.577454 0.000000 43 H 7.124322 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331173120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1171 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2152 1802. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000000136 -0.000000967 2 9 -0.000000309 0.000001116 0.000000357 3 9 -0.000000393 0.000001407 0.000000775 4 8 -0.000000010 0.000000924 -0.000000900 5 1 -0.000000080 0.000001317 -0.000001019 6 7 -0.000000408 0.000002684 -0.000000187 7 7 -0.000000292 0.000001950 -0.000000822 8 7 -0.000000198 0.000001859 -0.000000361 9 7 0.000000142 -0.000000724 -0.000000056 10 7 0.000000492 -0.000003803 0.000000952 11 6 -0.000000271 0.000002674 -0.000000788 12 6 -0.000000335 0.000002204 -0.000000232 13 6 -0.000000179 0.000001171 -0.000000316 14 6 -0.000000121 0.000000889 -0.000000350 15 6 -0.000000246 0.000000912 0.000000113 16 6 -0.000000102 0.000000953 0.000000066 17 6 -0.000000128 0.000001007 0.000000527 18 6 -0.000000433 0.000000976 0.000001055 19 6 -0.000000247 0.000001278 0.000001133 20 6 -0.000000188 0.000000951 0.000000752 21 6 -0.000000054 0.000000301 -0.000000053 22 6 0.000000098 -0.000000180 -0.000000321 23 6 0.000000244 -0.000000908 -0.000000799 24 6 0.000000208 -0.000001050 -0.000000225 25 6 0.000000273 -0.000001669 -0.000000025 26 6 0.000000441 -0.000002122 -0.000000348 27 6 0.000000479 -0.000002709 -0.000000061 28 6 0.000000393 -0.000002788 0.000000458 29 6 0.000000249 -0.000002309 0.000000732 30 6 0.000000176 -0.000001810 0.000000506 31 6 0.000000434 -0.000003332 0.000000776 32 1 -0.000000343 0.000002906 -0.000000954 33 1 -0.000000385 0.000002111 0.000000265 34 1 -0.000000088 0.000000917 -0.000000390 35 1 -0.000000332 0.000000864 0.000001402 36 1 -0.000000076 0.000000160 0.000000219 37 1 0.000000315 -0.000001151 -0.000001081 38 1 0.000000478 -0.000002071 -0.000000743 39 1 0.000000576 -0.000003036 -0.000000284 40 1 0.000000187 -0.000002400 0.000001199 41 1 0.000000090 -0.000001423 0.000000738 42 1 -0.000000176 0.000001073 0.000000012 43 1 -0.000000053 0.000001018 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003803 RMS 0.000001121 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 0.000000057 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 119 121 169 DE= -6.37D-12 DEPred=-5.99D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00087 0.00226 0.00380 0.00637 0.00847 Eigenvalues --- 0.01194 0.01550 0.01630 0.01706 0.01819 Eigenvalues --- 0.01828 0.01921 0.01970 0.02034 0.02094 Eigenvalues --- 0.02113 0.02144 0.02155 0.02187 0.02198 Eigenvalues --- 0.02206 0.02235 0.02259 0.02272 0.02361 Eigenvalues --- 0.02498 0.02574 0.02598 0.02623 0.03054 Eigenvalues --- 0.03266 0.03621 0.04866 0.05336 0.05712 Eigenvalues --- 0.05937 0.06110 0.06799 0.07067 0.07492 Eigenvalues --- 0.07874 0.08124 0.09165 0.10561 0.12272 Eigenvalues --- 0.12995 0.14391 0.15495 0.15879 0.15947 Eigenvalues --- 0.15989 0.16004 0.16008 0.16047 0.16132 Eigenvalues --- 0.16486 0.17182 0.18397 0.19531 0.21186 Eigenvalues --- 0.22003 0.22243 0.22952 0.23142 0.23895 Eigenvalues --- 0.24031 0.24345 0.24479 0.24792 0.24987 Eigenvalues --- 0.25397 0.25713 0.26059 0.27770 0.28903 Eigenvalues --- 0.29841 0.30623 0.31330 0.32268 0.32591 Eigenvalues --- 0.33357 0.33964 0.34422 0.34717 0.34928 Eigenvalues --- 0.35124 0.35212 0.35323 0.35360 0.35422 Eigenvalues --- 0.35453 0.35558 0.35600 0.35814 0.35981 Eigenvalues --- 0.36146 0.37336 0.39648 0.40307 0.42370 Eigenvalues --- 0.42534 0.44574 0.45637 0.46052 0.46375 Eigenvalues --- 0.46899 0.48060 0.48463 0.49460 0.50370 Eigenvalues --- 0.50924 0.51790 0.52077 0.52503 0.54367 Eigenvalues --- 0.55407 0.56341 0.57074 0.59947 0.60756 Eigenvalues --- 0.64318 0.67953 1.30032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.73988133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20666 0.79334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-1.988970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612517 5.315353 7.281435 2 9 0 -1.115674 7.945771 3.831382 3 9 0 3.888844 9.618389 3.864479 4 8 0 3.105108 5.629126 4.901139 5 1 0 3.257158 5.388173 3.965633 6 7 0 5.277046 7.434529 0.956558 7 7 0 4.369510 6.034446 2.467808 8 7 0 4.958077 7.079236 3.088879 9 7 0 2.047214 7.544765 8.477738 10 7 0 -0.367761 9.397650 15.460552 11 6 0 4.583837 6.293999 1.190469 12 6 0 5.490517 7.902985 2.173886 13 6 0 4.934251 7.174480 4.540270 14 6 0 3.530669 6.931665 5.060430 15 6 0 2.415902 8.011401 4.920376 16 6 0 1.057802 7.521371 4.582111 17 6 0 0.114233 8.377760 4.147394 18 6 0 0.348392 9.808761 4.259109 19 6 0 1.637484 10.186828 4.203012 20 6 0 2.661765 9.350700 4.358441 21 6 0 3.062561 7.583973 6.292787 22 6 0 2.279413 6.924841 7.358519 23 6 0 0.980534 5.534056 8.859941 24 6 0 1.311190 6.769195 9.346580 25 6 0 0.950140 7.317847 10.667414 26 6 0 0.332398 6.522230 11.641470 27 6 0 -0.010197 7.052500 12.874991 28 6 0 0.268337 8.396473 13.151350 29 6 0 0.890115 9.200401 12.190028 30 6 0 1.227027 8.659674 10.958168 31 6 0 -0.084017 8.951165 14.430549 32 1 0 4.227292 5.638191 0.409537 33 1 0 6.007546 8.813883 2.438660 34 1 0 0.825974 6.470169 4.700513 35 1 0 -0.477055 10.446084 4.570790 36 1 0 3.689893 8.376078 6.689434 37 1 0 0.405225 4.750890 9.331433 38 1 0 0.122442 5.476891 11.442743 39 1 0 -0.487449 6.433554 13.626230 40 1 0 1.104073 10.240013 12.411365 41 1 0 1.708308 9.272537 10.205436 42 1 0 5.317382 8.152133 4.821914 43 1 0 5.576977 6.395833 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610765 7.028005 3.892603 4.851445 4.161977 7 N 5.593666 5.966551 3.876388 2.772020 1.974455 8 N 5.646377 6.180019 2.862186 2.969949 2.553726 9 N 2.567173 5.635006 5.382720 4.192955 5.145284 10 N 9.353321 11.743293 12.354607 11.737283 12.702327 11 C 6.847361 6.495167 4.322605 4.049415 3.206576 12 C 6.915329 6.811085 2.892416 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915574 16 C 3.529954 2.338313 3.595452 2.806035 3.125340 17 C 4.630918 1.341323 3.983327 4.131399 4.341503 18 C 5.560862 2.407732 3.567461 5.047875 5.299873 19 C 5.762688 3.569359 2.346562 4.838796 5.070186 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898166 3.850846 23 C 1.714327 5.957924 7.077760 4.493882 5.399866 24 C 2.543478 6.139333 6.694449 4.927459 5.886307 25 C 3.989183 7.168905 7.759407 6.383227 7.345736 26 C 4.701613 8.069749 9.094839 7.342862 8.292092 27 C 6.077726 9.154609 10.147691 8.678331 9.634431 28 C 6.764320 9.432943 10.042267 9.152675 10.117328 29 C 6.301567 8.687016 8.858999 8.413567 9.368920 30 C 4.985123 7.535846 7.637069 7.028443 7.982462 31 C 8.197999 10.696610 11.307990 10.583766 11.548715 32 H 7.359637 6.751388 5.281396 4.629673 3.694521 33 H 7.416769 7.309826 2.677515 4.962925 4.650996 34 H 2.934861 2.588974 4.471177 2.437634 2.760692 35 H 6.167520 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539951 8.106525 5.261955 6.109948 38 H 4.422997 8.096981 9.421670 7.191110 8.108113 39 H 6.776183 9.930786 11.161850 9.469994 10.413551 40 H 7.129304 9.154613 9.010584 9.037031 9.975296 41 H 4.921205 7.096742 6.714320 6.584912 7.511482 42 H 5.274712 6.512138 2.259935 3.356486 3.552072 43 H 4.719452 6.961880 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142445 0.000000 10 N 15.687051 14.232508 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896504 12.341248 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922478 3.706754 3.268940 3.606730 10.989348 16 C 5.563650 4.201028 4.199687 4.019377 11.130729 17 C 6.142130 5.139992 5.125372 4.814787 11.369259 18 C 6.390263 5.798587 5.483515 5.080207 11.231839 19 C 5.600092 5.264711 4.682388 5.041990 11.461938 20 C 4.699385 4.181917 3.470502 4.539569 11.508133 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252235 7.177297 2.307994 7.766166 24 C 9.303933 7.563774 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576402 2.459623 5.388564 26 C 11.808861 10.034554 9.739300 3.741039 4.831527 27 C 13.044153 11.337007 10.975083 4.879662 3.508947 28 C 13.218376 11.684899 11.179539 5.072718 2.596034 29 C 12.188287 10.800511 10.192084 4.226241 3.509628 30 C 10.859827 9.426199 8.851227 2.840469 4.833159 31 C 14.580453 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895696 4.210875 4.476896 4.112617 11.214883 35 H 7.432484 6.882897 6.562954 5.482137 10.940662 36 H 6.022577 4.875166 4.031635 2.566614 9.718060 37 H 10.053611 8.029472 8.069643 3.351218 7.730200 38 H 11.847463 9.944743 9.784575 4.095376 5.635197 39 H 13.955356 12.176195 11.878822 5.845193 3.487826 40 H 12.509879 11.279371 10.571310 4.860792 3.489042 41 H 10.082456 8.799893 8.125082 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126533 43 H 4.146898 2.792817 2.085987 5.114042 12.434286 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124102 2.680858 1.558252 0.000000 16 C 5.044066 5.059065 3.892164 2.586815 1.482898 17 C 5.750028 5.746702 4.983454 3.820583 2.455484 18 C 6.301516 5.866992 5.296093 4.364250 2.818222 19 C 5.736770 4.917231 4.478466 3.862046 2.419303 20 C 4.803522 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507767 8.405659 6.081319 4.784641 4.870082 24 C 8.801033 8.378532 6.032533 4.829448 4.728081 25 C 10.201201 9.648700 7.309965 6.184378 5.971425 26 C 11.284956 10.869582 8.487021 7.328483 7.192477 27 C 12.578097 12.062123 9.691750 8.580192 8.371460 28 C 12.888235 12.166323 9.869890 8.845986 8.515236 29 C 11.961649 11.098202 8.886968 7.934158 7.522605 30 C 10.595873 9.793545 7.559016 6.563238 6.187779 31 C 14.288075 13.505550 11.231974 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145190 5.494977 4.171292 2.767290 2.225221 35 H 7.367428 6.915520 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758835 2.182964 2.210341 37 H 9.279939 9.328793 7.024323 5.724129 5.842190 38 H 11.210746 10.982434 8.583674 7.380129 7.363760 39 H 13.430769 13.001980 10.606530 9.474509 9.311871 40 H 12.393074 11.380183 9.274799 8.418419 7.924804 41 H 9.920181 8.982570 6.848552 5.939004 5.479326 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877043 23 C 4.717544 5.571825 6.311923 6.615653 6.136515 24 C 4.830129 5.572408 6.004025 6.184091 5.776657 25 C 6.089657 6.658289 6.901675 7.105771 6.845823 26 C 7.166522 7.723455 8.080891 8.394235 8.152835 27 C 8.374504 8.828519 9.053120 9.367074 9.216981 28 C 8.649908 9.005294 9.004050 9.227822 9.162658 29 C 7.792795 8.121742 7.972644 8.082328 8.030884 30 C 6.479079 6.906839 6.853451 6.937781 6.789137 31 C 10.016975 10.301037 10.216684 10.444756 10.447311 32 H 5.567981 6.196295 6.874499 6.464337 5.641581 33 H 5.546615 6.151513 6.027424 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536920 6.333493 7.163363 7.574206 7.140090 38 H 7.219631 7.850938 8.391707 8.768840 8.464154 39 H 9.239439 9.694859 9.991677 10.363371 10.213678 40 H 8.287966 8.528833 8.198556 8.225839 8.250265 41 H 5.925498 6.327841 6.123374 6.072070 5.924740 42 H 4.312701 5.251537 5.268020 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898854 33 H 5.003990 6.455422 8.789822 8.599760 9.773836 34 H 2.962807 3.063366 4.266268 4.680897 6.028092 35 H 4.866809 5.269601 6.682021 6.286931 6.999398 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734002 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344297 43 H 3.083856 4.111746 6.089264 6.130092 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241757 13.624803 12.751709 11.375613 33 H 11.052180 12.175085 12.160365 11.019378 9.770320 34 H 6.958679 8.237741 8.685520 7.971896 6.641764 35 H 8.126891 8.982990 8.853391 7.840515 6.847901 36 H 6.263560 7.328277 7.311896 6.226942 4.936419 37 H 2.911910 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603081 9.718248 9.743309 8.659600 7.392038 43 H 8.494882 9.710514 9.964020 9.061177 7.747549 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082511 5.538378 6.120267 0.000000 35 H 9.980185 7.909661 7.018554 4.186002 0.000000 36 H 8.631221 6.871821 4.861303 3.973705 5.112439 37 H 6.624398 9.746576 9.767509 4.957658 7.475117 38 H 4.586959 11.773167 11.262481 6.851221 8.501530 39 H 2.673584 14.054977 13.153428 9.021910 9.904620 40 H 2.673909 13.227817 11.204140 8.587568 8.001066 41 H 4.600791 10.747716 8.889130 6.239869 6.156481 42 H 11.051671 5.193964 2.567905 4.797550 6.237048 43 H 11.325502 4.806538 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250483 0.000000 39 H 8.327228 4.698245 2.460648 0.000000 40 H 6.549902 6.332839 4.958746 4.300927 0.000000 41 H 4.134319 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830612 10.684829 8.928101 43 H 3.236238 6.968636 8.521841 10.577402 9.502986 41 42 43 41 H 0.000000 42 H 6.577464 0.000000 43 H 7.124335 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270209 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331260375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000014 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3311 1203. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2934 1776. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000000214 -0.000000933 2 9 -0.000000214 0.000001130 0.000000387 3 9 -0.000000286 0.000001404 0.000000732 4 8 -0.000000029 0.000000927 -0.000000895 5 1 -0.000000075 0.000001318 -0.000001026 6 7 -0.000000405 0.000002743 -0.000000275 7 7 -0.000000202 0.000002029 -0.000000823 8 7 -0.000000218 0.000001804 -0.000000424 9 7 0.000000081 -0.000000692 0.000000020 10 7 0.000000490 -0.000003802 0.000000965 11 6 -0.000000341 0.000002542 -0.000000733 12 6 -0.000000364 0.000002241 -0.000000067 13 6 -0.000000148 0.000001175 -0.000000378 14 6 -0.000000092 0.000000855 -0.000000389 15 6 -0.000000141 0.000000827 0.000000189 16 6 -0.000000194 0.000000934 0.000000032 17 6 -0.000000234 0.000001096 0.000000470 18 6 -0.000000267 0.000001036 0.000001095 19 6 -0.000000416 0.000001082 0.000001149 20 6 -0.000000308 0.000001171 0.000000720 21 6 -0.000000035 0.000000328 -0.000000090 22 6 0.000000059 -0.000000185 -0.000000287 23 6 0.000000265 -0.000000871 -0.000000792 24 6 0.000000220 -0.000001079 -0.000000294 25 6 0.000000285 -0.000001679 -0.000000045 26 6 0.000000364 -0.000002103 -0.000000335 27 6 0.000000417 -0.000002667 -0.000000096 28 6 0.000000386 -0.000002781 0.000000489 29 6 0.000000305 -0.000002347 0.000000789 30 6 0.000000243 -0.000001802 0.000000541 31 6 0.000000453 -0.000003351 0.000000700 32 1 -0.000000331 0.000002895 -0.000000983 33 1 -0.000000391 0.000002126 0.000000249 34 1 -0.000000085 0.000000864 -0.000000385 35 1 -0.000000317 0.000000839 0.000001404 36 1 -0.000000052 0.000000190 0.000000239 37 1 0.000000330 -0.000001145 -0.000001088 38 1 0.000000405 -0.000002054 -0.000000772 39 1 0.000000506 -0.000003016 -0.000000326 40 1 0.000000261 -0.000002426 0.000001218 41 1 0.000000160 -0.000001445 0.000000768 42 1 -0.000000176 0.000001076 0.000000023 43 1 -0.000000066 0.000001027 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003802 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000041 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 119 121 170 DE= 9.09D-13 DEPred=-1.99D-11 R=-4.57D-02 Trust test=-4.57D-02 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00053 0.00226 0.00362 0.00634 0.00848 Eigenvalues --- 0.01111 0.01544 0.01625 0.01698 0.01761 Eigenvalues --- 0.01822 0.01916 0.01970 0.02035 0.02095 Eigenvalues --- 0.02113 0.02144 0.02154 0.02180 0.02189 Eigenvalues --- 0.02203 0.02206 0.02252 0.02270 0.02359 Eigenvalues --- 0.02499 0.02566 0.02574 0.02621 0.02964 Eigenvalues --- 0.03137 0.03599 0.04819 0.05287 0.05694 Eigenvalues --- 0.05954 0.06105 0.06799 0.07056 0.07494 Eigenvalues --- 0.07874 0.08141 0.09162 0.10508 0.12204 Eigenvalues --- 0.12989 0.14382 0.15498 0.15863 0.15917 Eigenvalues --- 0.15979 0.15998 0.16006 0.16037 0.16098 Eigenvalues --- 0.16484 0.16990 0.18397 0.19317 0.21177 Eigenvalues --- 0.22005 0.22198 0.22891 0.23163 0.23852 Eigenvalues --- 0.24034 0.24347 0.24400 0.24791 0.24986 Eigenvalues --- 0.25382 0.25573 0.26002 0.27596 0.28692 Eigenvalues --- 0.29525 0.30569 0.31216 0.31907 0.32593 Eigenvalues --- 0.33257 0.33875 0.34363 0.34719 0.34875 Eigenvalues --- 0.35119 0.35198 0.35324 0.35360 0.35418 Eigenvalues --- 0.35453 0.35542 0.35588 0.35818 0.35981 Eigenvalues --- 0.36123 0.37507 0.39056 0.40270 0.42367 Eigenvalues --- 0.42532 0.44423 0.45642 0.46081 0.46367 Eigenvalues --- 0.46922 0.47592 0.48448 0.48968 0.50298 Eigenvalues --- 0.50645 0.51573 0.52043 0.52117 0.53865 Eigenvalues --- 0.55087 0.55495 0.56865 0.59038 0.60875 Eigenvalues --- 0.64308 0.68667 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.24456717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57955 0.42045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 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0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.865823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612516 5.315354 7.281435 2 9 0 -1.115674 7.945766 3.831379 3 9 0 3.888841 9.618390 3.864479 4 8 0 3.105110 5.629127 4.901139 5 1 0 3.257161 5.388173 3.965634 6 7 0 5.277047 7.434529 0.956558 7 7 0 4.369514 6.034445 2.467809 8 7 0 4.958077 7.079238 3.088880 9 7 0 2.047214 7.544766 8.477738 10 7 0 -0.367757 9.397650 15.460554 11 6 0 4.583841 6.293997 1.190471 12 6 0 5.490515 7.902987 2.173887 13 6 0 4.934251 7.174482 4.540270 14 6 0 3.530668 6.931667 5.060430 15 6 0 2.415900 8.011401 4.920375 16 6 0 1.057801 7.521370 4.582110 17 6 0 0.114231 8.377757 4.147392 18 6 0 0.348388 9.808758 4.259107 19 6 0 1.637480 10.186827 4.203010 20 6 0 2.661762 9.350700 4.358440 21 6 0 3.062559 7.583974 6.292787 22 6 0 2.279412 6.924841 7.358519 23 6 0 0.980533 5.534056 8.859941 24 6 0 1.311190 6.769195 9.346580 25 6 0 0.950141 7.317848 10.667414 26 6 0 0.332390 6.522233 11.641467 27 6 0 -0.010204 7.052502 12.874988 28 6 0 0.268339 8.396473 13.151351 29 6 0 0.890125 9.200398 12.190032 30 6 0 1.227035 8.659672 10.958171 31 6 0 -0.084013 8.951165 14.430550 32 1 0 4.227299 5.638188 0.409538 33 1 0 6.007541 8.813887 2.438660 34 1 0 0.825974 6.470167 4.700511 35 1 0 -0.477059 10.446080 4.570786 36 1 0 3.689891 8.376080 6.689433 37 1 0 0.405226 4.750890 9.331433 38 1 0 0.122426 5.476896 11.442737 39 1 0 -0.487462 6.433558 13.626225 40 1 0 1.104090 10.240009 12.411372 41 1 0 1.708323 9.272533 10.205442 42 1 0 5.317380 8.152136 4.821914 43 1 0 5.576978 6.395837 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067642 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892604 4.851444 4.161977 7 N 5.593667 5.966554 3.876390 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553726 9 N 2.567173 5.635007 5.382720 4.192955 5.145284 10 N 9.353321 11.743298 12.354607 11.737283 12.702328 11 C 6.847361 6.495169 4.322608 4.049415 3.206576 12 C 6.915328 6.811083 2.892416 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529953 2.338313 3.595452 2.806035 3.125341 17 C 4.630917 1.341323 3.983327 4.131399 4.341504 18 C 5.560860 2.407732 3.567461 5.047875 5.299874 19 C 5.762688 3.569359 2.346562 4.838797 5.070187 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957924 7.077760 4.493882 5.399867 24 C 2.543478 6.139335 6.694449 4.927459 5.886307 25 C 3.989183 7.168908 7.759406 6.383227 7.345737 26 C 4.701613 8.069746 9.094838 7.342863 8.292092 27 C 6.077726 9.154608 10.147690 8.678332 9.634431 28 C 6.764320 9.432948 10.042267 9.152675 10.117328 29 C 6.301567 8.687026 8.858999 8.413566 9.368920 30 C 4.985123 7.535855 7.637069 7.028442 7.982462 31 C 8.197999 10.696615 11.307989 10.583766 11.548715 32 H 7.359638 6.751391 5.281399 4.629673 3.694522 33 H 7.416768 7.309822 2.677513 4.962924 4.650996 34 H 2.934860 2.588973 4.471176 2.437634 2.760693 35 H 6.167518 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261956 6.109948 38 H 4.422997 8.096973 9.421670 7.191111 8.108114 39 H 6.776183 9.930782 11.161849 9.469995 10.413552 40 H 7.129304 9.154626 9.010584 9.037030 9.975295 41 H 4.921206 7.096756 6.714320 6.584911 7.511482 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719453 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687050 14.232509 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454707 4.896503 12.341246 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922478 3.706756 3.268940 3.606731 10.989350 16 C 5.563650 4.201030 4.199687 4.019378 11.130732 17 C 6.142130 5.139994 5.125372 4.814789 11.369263 18 C 6.390263 5.798590 5.483516 5.080209 11.231843 19 C 5.600092 5.264713 4.682388 5.041990 11.461940 20 C 4.699385 4.181919 3.470502 4.539569 11.508134 21 C 5.779414 4.328929 3.756696 2.409663 9.955121 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766166 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631860 8.976233 8.576402 2.459623 5.388564 26 C 11.808861 10.034556 9.739301 3.741040 4.831527 27 C 13.044153 11.337008 10.975083 4.879662 3.508947 28 C 13.218376 11.684900 11.179539 5.072717 2.596034 29 C 12.188286 10.800511 10.192082 4.226240 3.509628 30 C 10.859826 9.426199 8.851226 2.840468 4.833159 31 C 14.580453 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510511 34 H 5.895696 4.210877 4.476896 4.112618 11.214886 35 H 7.432484 6.882899 6.562955 5.482139 10.940667 36 H 6.022577 4.875167 4.031635 2.566613 9.718059 37 H 10.053611 8.029473 8.069643 3.351218 7.730201 38 H 11.847463 9.944744 9.784577 4.095377 5.635197 39 H 13.955356 12.176196 11.878824 5.845193 3.487826 40 H 12.509878 11.279371 10.571308 4.860792 3.489042 41 H 10.082455 8.799893 8.125079 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126531 43 H 4.146898 2.792816 2.085987 5.114041 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643451 4.124101 2.680859 1.558252 0.000000 16 C 5.044067 5.059064 3.892164 2.586815 1.482898 17 C 5.750030 5.746700 4.983454 3.820583 2.455484 18 C 6.301518 5.866990 5.296093 4.364250 2.818222 19 C 5.736773 4.917230 4.478466 3.862046 2.419303 20 C 4.803524 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378531 6.032532 4.829448 4.728081 25 C 10.201201 9.648699 7.309964 6.184378 5.971425 26 C 11.284957 10.869582 8.487022 7.328484 7.192476 27 C 12.578097 12.062123 9.691751 8.580192 8.371460 28 C 12.888236 12.166322 9.869889 8.845985 8.515237 29 C 11.961650 11.098200 8.886965 7.934157 7.522607 30 C 10.595874 9.793543 7.559014 6.563237 6.187781 31 C 14.288076 13.505549 11.231973 10.244191 9.878064 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145191 5.494975 4.171292 2.767290 2.225221 35 H 7.367431 6.915518 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328792 7.024323 5.724129 5.842190 38 H 11.210747 10.982436 8.583677 7.380130 7.363759 39 H 13.430770 13.001981 10.606532 9.474510 9.311870 40 H 12.393075 11.380180 9.274795 8.418418 7.924807 41 H 9.920181 8.982568 6.848547 5.939003 5.479330 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877043 23 C 4.717544 5.571825 6.311922 6.615653 6.136515 24 C 4.830130 5.572409 6.004025 6.184092 5.776657 25 C 6.089658 6.658291 6.901677 7.105772 6.845823 26 C 7.166521 7.723453 8.080888 8.394233 8.152833 27 C 8.374503 8.828517 9.053118 9.367073 9.216980 28 C 8.649911 9.005298 9.004053 9.227824 9.162659 29 C 7.792800 8.121750 7.972651 8.082333 8.030886 30 C 6.479084 6.906846 6.853458 6.937786 6.789140 31 C 10.016977 10.301041 10.216687 10.444758 10.447312 32 H 5.567984 6.196298 6.874502 6.464341 5.641584 33 H 5.546612 6.151510 6.027421 4.908699 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536920 6.333493 7.163363 7.574206 7.140090 38 H 7.219626 7.850932 8.391701 8.768836 8.464151 39 H 9.239437 9.694856 9.991673 10.363368 10.213676 40 H 8.287973 8.528844 8.198567 8.225846 8.250269 41 H 5.925506 6.327853 6.123387 6.072079 5.924744 42 H 4.312700 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053267 9.468558 10.898855 33 H 5.003989 6.455421 8.789821 8.599759 9.773834 34 H 2.962807 3.063367 4.266268 4.680898 6.028093 35 H 4.866809 5.269602 6.682020 6.286933 6.999400 36 H 1.085497 2.131483 4.486515 3.911615 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199572 7.344297 43 H 3.083856 4.111746 6.089264 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241758 13.624804 12.751710 11.375614 33 H 11.052180 12.175085 12.160363 11.019375 9.770317 34 H 6.958678 8.237741 8.685523 7.971901 6.641769 35 H 8.126888 8.982989 8.853395 7.840524 6.847910 36 H 6.263561 7.328277 7.311895 6.226940 4.936416 37 H 2.911910 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718249 9.743308 8.659597 7.392034 43 H 8.494884 9.710515 9.964018 9.061172 7.747544 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082514 5.538380 6.120264 0.000000 35 H 9.980190 7.909664 7.018551 4.186002 0.000000 36 H 8.631220 6.871822 4.861302 3.973705 5.112439 37 H 6.624399 9.746577 9.767508 4.957659 7.475117 38 H 4.586958 11.773167 11.262482 6.851217 8.501522 39 H 2.673584 14.054978 13.153428 9.021908 9.904616 40 H 2.673909 13.227819 11.204135 8.587574 8.001080 41 H 4.600791 10.747718 8.889125 6.239877 6.156497 42 H 11.051669 5.193964 2.567905 4.797550 6.237048 43 H 11.325500 4.806537 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612561 2.250481 0.000000 39 H 8.327229 4.698244 2.460648 0.000000 40 H 6.549899 6.332840 4.958746 4.300927 0.000000 41 H 4.134315 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830615 10.684831 8.928096 43 H 3.236238 6.968636 8.521845 10.577405 9.502979 41 42 43 41 H 0.000000 42 H 6.577459 0.000000 43 H 7.124327 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330443193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3423 2680. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000100 -0.000000304 -0.000000928 2 9 -0.000000112 0.000001151 0.000000421 3 9 -0.000000161 0.000001395 0.000000675 4 8 -0.000000059 0.000000897 -0.000000905 5 1 -0.000000080 0.000001334 -0.000001028 6 7 -0.000000361 0.000002770 -0.000000396 7 7 -0.000000196 0.000002148 -0.000000794 8 7 -0.000000280 0.000001726 -0.000000476 9 7 0.000000044 -0.000000642 0.000000159 10 7 0.000000472 -0.000003789 0.000000963 11 6 -0.000000413 0.000002497 -0.000000642 12 6 -0.000000326 0.000002189 0.000000076 13 6 -0.000000105 0.000001173 -0.000000456 14 6 -0.000000004 0.000000827 -0.000000437 15 6 -0.000000034 0.000000730 0.000000253 16 6 -0.000000281 0.000000896 0.000000004 17 6 -0.000000394 0.000001208 0.000000409 18 6 -0.000000102 0.000001083 0.000001099 19 6 -0.000000525 0.000000909 0.000001197 20 6 -0.000000474 0.000001422 0.000000678 21 6 -0.000000010 0.000000346 -0.000000109 22 6 0.000000018 -0.000000210 -0.000000225 23 6 0.000000271 -0.000000850 -0.000000776 24 6 0.000000267 -0.000001110 -0.000000418 25 6 0.000000280 -0.000001695 -0.000000045 26 6 0.000000428 -0.000002142 -0.000000313 27 6 0.000000490 -0.000002627 -0.000000044 28 6 0.000000368 -0.000002758 0.000000524 29 6 0.000000205 -0.000002347 0.000000811 30 6 0.000000188 -0.000001772 0.000000513 31 6 0.000000486 -0.000003403 0.000000631 32 1 -0.000000353 0.000002903 -0.000001010 33 1 -0.000000360 0.000002146 0.000000243 34 1 -0.000000090 0.000000776 -0.000000372 35 1 -0.000000304 0.000000816 0.000001408 36 1 -0.000000026 0.000000233 0.000000256 37 1 0.000000353 -0.000001114 -0.000001119 38 1 0.000000470 -0.000002062 -0.000000748 39 1 0.000000568 -0.000003035 -0.000000308 40 1 0.000000199 -0.000002413 0.000001186 41 1 0.000000104 -0.000001430 0.000000739 42 1 -0.000000177 0.000001086 0.000000039 43 1 -0.000000084 0.000001039 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003789 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000062 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 119 121 171 DE= 9.09D-12 DEPred=-6.87D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00082 0.00228 0.00395 0.00633 0.00847 Eigenvalues --- 0.01180 0.01548 0.01630 0.01701 0.01818 Eigenvalues --- 0.01822 0.01919 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02222 0.02257 0.02272 0.02360 Eigenvalues --- 0.02498 0.02574 0.02593 0.02625 0.03074 Eigenvalues --- 0.03197 0.03634 0.04878 0.05339 0.05718 Eigenvalues --- 0.05955 0.06104 0.06799 0.07091 0.07493 Eigenvalues --- 0.07874 0.08142 0.09168 0.10514 0.12247 Eigenvalues --- 0.12993 0.14385 0.15496 0.15874 0.15946 Eigenvalues --- 0.15989 0.16004 0.16009 0.16049 0.16125 Eigenvalues --- 0.16486 0.17168 0.18398 0.19488 0.21193 Eigenvalues --- 0.22004 0.22225 0.22938 0.23142 0.23888 Eigenvalues --- 0.24032 0.24346 0.24468 0.24790 0.24987 Eigenvalues --- 0.25397 0.25693 0.26047 0.27739 0.28830 Eigenvalues --- 0.29771 0.30609 0.31502 0.32198 0.32591 Eigenvalues --- 0.33333 0.34115 0.34402 0.34721 0.34910 Eigenvalues --- 0.35125 0.35254 0.35323 0.35359 0.35423 Eigenvalues --- 0.35453 0.35550 0.35596 0.35814 0.35983 Eigenvalues --- 0.36134 0.37450 0.39655 0.40278 0.42365 Eigenvalues --- 0.42537 0.44665 0.45638 0.46055 0.46378 Eigenvalues --- 0.46902 0.48064 0.48436 0.49347 0.50353 Eigenvalues --- 0.50878 0.51911 0.52083 0.52489 0.54108 Eigenvalues --- 0.55407 0.55975 0.57064 0.59574 0.60800 Eigenvalues --- 0.64307 0.68246 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.64348425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47510 0.52490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00001 0.00001 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03915 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 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0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.546207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612524 5.315350 7.281436 2 9 0 -1.115676 7.945773 3.831395 3 9 0 3.888841 9.618388 3.864473 4 8 0 3.105110 5.629125 4.901138 5 1 0 3.257158 5.388173 3.965631 6 7 0 5.277046 7.434528 0.956555 7 7 0 4.369508 6.034447 2.467806 8 7 0 4.958076 7.079236 3.088876 9 7 0 2.047217 7.544764 8.477737 10 7 0 -0.367770 9.397655 15.460546 11 6 0 4.583835 6.293999 1.190467 12 6 0 5.490518 7.902984 2.173884 13 6 0 4.934252 7.174480 4.540267 14 6 0 3.530670 6.931665 5.060428 15 6 0 2.415903 8.011400 4.920377 16 6 0 1.057802 7.521371 4.582115 17 6 0 0.114231 8.377761 4.147404 18 6 0 0.348391 9.808762 4.259122 19 6 0 1.637483 10.186828 4.203020 20 6 0 2.661765 9.350700 4.358442 21 6 0 3.062564 7.583972 6.292787 22 6 0 2.279417 6.924839 7.358520 23 6 0 0.980539 5.534053 8.859942 24 6 0 1.311193 6.769193 9.346580 25 6 0 0.950141 7.317847 10.667413 26 6 0 0.332394 6.522232 11.641468 27 6 0 -0.010203 7.052502 12.874987 28 6 0 0.268333 8.396475 13.151347 29 6 0 0.890114 9.200401 12.190026 30 6 0 1.227029 8.659674 10.958166 31 6 0 -0.084023 8.951168 14.430544 32 1 0 4.227289 5.638192 0.409534 33 1 0 6.007548 8.813881 2.438657 34 1 0 0.825975 6.470168 4.700514 35 1 0 -0.477053 10.446083 4.570809 36 1 0 3.689897 8.376076 6.689433 37 1 0 0.405232 4.750887 9.331435 38 1 0 0.122437 5.476893 11.442740 39 1 0 -0.487458 6.433557 13.626225 40 1 0 1.104074 10.240013 12.411363 41 1 0 1.708313 9.272535 10.205436 42 1 0 5.317382 8.152134 4.821910 43 1 0 5.576979 6.395834 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947554 5.276735 0.000000 4 O 2.827029 4.932164 4.195608 0.000000 5 H 3.701985 5.067644 4.278315 0.977931 0.000000 6 N 7.610766 7.028014 3.892602 4.851445 4.161977 7 N 5.593666 5.966556 3.876385 2.772019 1.974455 8 N 5.646377 6.180023 2.862186 2.969949 2.553726 9 N 2.567174 5.634997 5.382723 4.192956 5.145284 10 N 9.353321 11.743274 12.354609 11.737283 12.702328 11 C 6.847361 6.495174 4.322603 4.049415 3.206576 12 C 6.915330 6.811092 2.892417 4.277677 3.810844 13 C 4.690869 6.139953 2.742675 2.421592 2.516693 14 C 3.350319 4.911972 2.962614 1.379523 1.912003 15 C 3.672697 3.696247 2.422167 2.480042 2.915574 16 C 3.529955 2.338313 3.595452 2.806036 3.125340 17 C 4.630918 1.341323 3.983326 4.131400 4.341505 18 C 5.560860 2.407732 3.567461 5.047875 5.299875 19 C 5.762687 3.569358 2.346562 4.838796 5.070186 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862823 3.273880 2.399984 3.205473 22 C 1.743887 5.000957 4.696149 2.898167 3.850846 23 C 1.714327 5.957919 7.077763 4.493882 5.399866 24 C 2.543478 6.139324 6.694451 4.927459 5.886307 25 C 3.989183 7.168893 7.759409 6.383228 7.345737 26 C 4.701613 8.069734 9.094841 7.342863 8.292093 27 C 6.077726 9.154592 10.147693 8.678332 9.634431 28 C 6.764320 9.432927 10.042269 9.152676 10.117328 29 C 6.301567 8.687002 8.859001 8.413567 9.368920 30 C 4.985123 7.535834 7.637072 7.028443 7.982462 31 C 8.197999 10.696592 11.307992 10.583767 11.548715 32 H 7.359637 6.751395 5.281393 4.629673 3.694521 33 H 7.416770 7.309833 2.677518 4.962926 4.650997 34 H 2.934863 2.588974 4.471176 2.437634 2.760692 35 H 6.167516 2.684423 4.499447 6.011996 6.316093 36 H 3.746197 5.607769 3.092461 3.329522 4.066193 37 H 2.445131 6.539946 8.106527 5.261956 6.109948 38 H 4.422997 8.096966 9.421673 7.191111 8.108114 39 H 6.776183 9.930768 11.161852 9.469995 10.413552 40 H 7.129304 9.154599 9.010586 9.037030 9.975295 41 H 4.921206 7.096732 6.714322 6.584912 7.511482 42 H 5.274712 6.512138 2.259937 3.356486 3.552072 43 H 4.719451 6.961881 3.799334 2.588716 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142446 0.000000 10 N 15.687051 14.232508 13.667404 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198746 1.341367 7.191886 14.597568 13 C 3.609449 2.431812 1.454708 4.896505 12.341250 14 C 4.488260 2.868857 2.438500 3.775517 11.377231 15 C 4.922480 3.706753 3.268940 3.606729 10.989345 16 C 5.563654 4.201028 4.199688 4.019374 11.130722 17 C 6.142138 5.139995 5.125376 4.814780 11.369244 18 C 6.390272 5.798590 5.483519 5.080198 11.231821 19 C 5.600099 5.264712 4.682391 5.041983 11.461925 20 C 4.699388 4.181917 3.470503 4.539567 11.508128 21 C 5.779415 4.328928 3.756697 2.409663 9.955121 22 C 7.087363 5.392621 5.042709 1.300335 8.874979 23 C 9.194308 7.252235 7.177297 2.307994 7.766166 24 C 9.303934 7.563774 7.249465 1.377726 6.863549 25 C 10.631861 8.976232 8.576403 2.459623 5.388564 26 C 11.808862 10.034555 9.739302 3.741039 4.831527 27 C 13.044155 11.337007 10.975084 4.879662 3.508947 28 C 13.218377 11.684899 11.179540 5.072717 2.596034 29 C 12.188287 10.800510 10.192084 4.226240 3.509628 30 C 10.859828 9.426199 8.851227 2.840468 4.833159 31 C 14.580454 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179650 33 H 2.152411 3.226342 2.129124 7.332488 14.510516 34 H 5.895698 4.210875 4.476897 4.112615 11.214879 35 H 7.432494 6.882900 6.562958 5.482124 10.940636 36 H 6.022578 4.875166 4.031635 2.566614 9.718061 37 H 10.053612 8.029471 8.069643 3.351218 7.730200 38 H 11.847464 9.944744 9.784577 4.095377 5.635197 39 H 13.955357 12.176195 11.878824 5.845193 3.487826 40 H 12.509879 11.279370 10.571310 4.860792 3.489042 41 H 10.082457 8.799892 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126535 43 H 4.146898 2.792819 2.085988 5.114043 12.434289 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621686 1.516433 0.000000 15 C 4.643450 4.124104 2.680858 1.558251 0.000000 16 C 5.044068 5.059069 3.892165 2.586815 1.482898 17 C 5.750034 5.746708 4.983455 3.820584 2.455484 18 C 6.301523 5.866999 5.296093 4.364250 2.818222 19 C 5.736775 4.917237 4.478466 3.862045 2.419303 20 C 4.803524 3.856167 3.151696 2.664491 1.473073 21 C 5.478318 4.791878 2.596580 1.470828 1.576190 22 C 6.614619 6.176439 3.879822 2.616659 2.672786 23 C 8.507768 8.405660 6.081319 4.784641 4.870081 24 C 8.801033 8.378533 6.032534 4.829449 4.728080 25 C 10.201201 9.648702 7.309966 6.184379 5.971423 26 C 11.284957 10.869584 8.487024 7.328484 7.192475 27 C 12.578097 12.062125 9.691753 8.580193 8.371457 28 C 12.888235 12.166324 9.869892 8.845986 8.515234 29 C 11.961649 11.098203 8.886969 7.934158 7.522603 30 C 10.595873 9.793546 7.559017 6.563238 6.187777 31 C 14.288075 13.505552 11.231976 10.244192 9.878060 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873389 4.068335 4.438787 34 H 5.145190 5.494979 4.171292 2.767290 2.225221 35 H 7.367436 6.915527 6.323492 5.352823 3.797246 36 H 5.947504 4.884285 2.758835 2.182965 2.210341 37 H 9.279940 9.328794 7.024323 5.724129 5.842189 38 H 11.210747 10.982437 8.583677 7.380130 7.363758 39 H 13.430770 13.001982 10.606533 9.474510 9.311868 40 H 12.393074 11.380184 9.274800 8.418419 7.924802 41 H 9.920180 8.982571 6.848552 5.939004 5.479324 42 H 4.144652 2.665351 1.087161 2.176873 2.906559 43 H 3.899540 3.168858 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056134 3.629441 2.650219 22 C 3.091378 4.136457 4.653186 4.583648 3.877042 23 C 4.717543 5.571820 6.311916 6.615649 6.136515 24 C 4.830125 5.572400 6.004015 6.184084 5.776655 25 C 6.089652 6.658279 6.901662 7.105762 6.845820 26 C 7.166516 7.723443 8.080876 8.394225 8.152831 27 C 8.374497 8.828505 9.053103 9.367063 9.216977 28 C 8.649902 9.005281 9.004033 9.227810 9.162654 29 C 7.792790 8.121730 7.972628 8.082318 8.030881 30 C 6.479074 6.906829 6.853437 6.937772 6.789135 31 C 10.016968 10.301023 10.216666 10.444744 10.447306 32 H 5.567983 6.196301 6.874506 6.464342 5.641582 33 H 5.546619 6.151520 6.027433 4.908710 3.894614 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387174 4.373175 3.697766 2.727722 37 H 5.536919 6.333489 7.163357 7.574202 7.140090 38 H 7.219625 7.850926 8.391693 8.768831 8.464151 39 H 9.239432 9.694845 9.991660 10.363359 10.213674 40 H 8.287960 8.528821 8.198540 8.225828 8.250262 41 H 5.925494 6.327833 6.123363 6.072063 5.924738 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867711 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898853 33 H 5.003992 6.455424 8.789824 8.599762 9.773838 34 H 2.962807 3.063367 4.266268 4.680896 6.028089 35 H 4.866804 5.269594 6.682011 6.286918 6.999380 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199574 7.344299 43 H 3.083855 4.111746 6.089265 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920908 13.241757 13.624802 12.751708 11.375612 33 H 11.052183 12.175088 12.160368 11.019380 9.770322 34 H 6.958676 8.237737 8.685517 7.971893 6.641761 35 H 8.126871 8.982968 8.853368 7.840493 6.847882 36 H 6.263562 7.328278 7.311897 6.226942 4.936419 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603084 9.718251 9.743311 8.659601 7.392038 43 H 8.494886 9.710518 9.964023 9.061178 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451076 4.167932 0.000000 34 H 10.082507 5.538378 6.120270 0.000000 35 H 9.980161 7.909669 7.018562 4.186002 0.000000 36 H 8.631222 6.871821 4.861305 3.973706 5.112433 37 H 6.624398 9.746576 9.767511 4.957659 7.475109 38 H 4.586958 11.773167 11.262484 6.851217 8.501510 39 H 2.673584 14.054977 13.153431 9.021905 9.904597 40 H 2.673909 13.227816 11.204141 8.587565 8.001044 41 H 4.600791 10.747715 8.889131 6.239868 6.156465 42 H 11.051673 5.193964 2.567905 4.797550 6.237046 43 H 11.325505 4.806539 3.519905 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612561 2.250482 0.000000 39 H 8.327230 4.698245 2.460648 0.000000 40 H 6.549902 6.332839 4.958746 4.300927 0.000000 41 H 4.134318 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830615 10.684832 8.928102 43 H 3.236237 6.968636 8.521845 10.577407 9.502987 41 42 43 41 H 0.000000 42 H 6.577464 0.000000 43 H 7.124334 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332419651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2777 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1082 353. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000177 -0.000000107 -0.000000947 2 9 -0.000000313 0.000001106 0.000000352 3 9 -0.000000405 0.000001410 0.000000805 4 8 -0.000000003 0.000000943 -0.000000903 5 1 -0.000000072 0.000001312 -0.000001008 6 7 -0.000000412 0.000002726 -0.000000252 7 7 -0.000000201 0.000001953 -0.000000810 8 7 -0.000000222 0.000001817 -0.000000398 9 7 0.000000174 -0.000000712 -0.000000121 10 7 0.000000512 -0.000003821 0.000000945 11 6 -0.000000273 0.000002643 -0.000000732 12 6 -0.000000397 0.000002219 -0.000000186 13 6 -0.000000182 0.000001194 -0.000000339 14 6 -0.000000156 0.000000841 -0.000000310 15 6 -0.000000219 0.000001001 0.000000108 16 6 -0.000000095 0.000000939 0.000000094 17 6 -0.000000137 0.000001000 0.000000525 18 6 -0.000000440 0.000000978 0.000001021 19 6 -0.000000190 0.000001269 0.000001127 20 6 -0.000000223 0.000000914 0.000000761 21 6 -0.000000031 0.000000299 -0.000000061 22 6 0.000000089 -0.000000169 -0.000000337 23 6 0.000000236 -0.000000941 -0.000000815 24 6 0.000000190 -0.000001079 -0.000000217 25 6 0.000000264 -0.000001662 -0.000000022 26 6 0.000000380 -0.000002126 -0.000000338 27 6 0.000000428 -0.000002721 -0.000000092 28 6 0.000000406 -0.000002808 0.000000442 29 6 0.000000316 -0.000002310 0.000000745 30 6 0.000000224 -0.000001796 0.000000519 31 6 0.000000405 -0.000003289 0.000000836 32 1 -0.000000331 0.000002900 -0.000000962 33 1 -0.000000395 0.000002126 0.000000260 34 1 -0.000000085 0.000000933 -0.000000389 35 1 -0.000000349 0.000000867 0.000001391 36 1 -0.000000088 0.000000144 0.000000218 37 1 0.000000319 -0.000001150 -0.000001076 38 1 0.000000429 -0.000002056 -0.000000764 39 1 0.000000526 -0.000003022 -0.000000303 40 1 0.000000241 -0.000002412 0.000001221 41 1 0.000000139 -0.000001437 0.000000753 42 1 -0.000000180 0.000001063 0.000000014 43 1 -0.000000055 0.000001020 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 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 0.000000156 RMS 0.000000039 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 119 121 172 DE= 4.59D-11 DEPred=-8.55D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00062 0.00227 0.00370 0.00642 0.00850 Eigenvalues --- 0.01133 0.01545 0.01626 0.01703 0.01777 Eigenvalues --- 0.01823 0.01916 0.01970 0.02035 0.02094 Eigenvalues --- 0.02113 0.02144 0.02155 0.02186 0.02193 Eigenvalues --- 0.02206 0.02207 0.02253 0.02270 0.02360 Eigenvalues --- 0.02499 0.02573 0.02575 0.02622 0.03006 Eigenvalues --- 0.03155 0.03610 0.04846 0.05309 0.05702 Eigenvalues --- 0.05962 0.06103 0.06799 0.07078 0.07494 Eigenvalues --- 0.07875 0.08149 0.09166 0.10516 0.12246 Eigenvalues --- 0.12991 0.14379 0.15501 0.15865 0.15929 Eigenvalues --- 0.15983 0.16000 0.16006 0.16040 0.16102 Eigenvalues --- 0.16484 0.17036 0.18397 0.19370 0.21183 Eigenvalues --- 0.22005 0.22206 0.22901 0.23172 0.23858 Eigenvalues --- 0.24034 0.24347 0.24416 0.24792 0.24987 Eigenvalues --- 0.25391 0.25613 0.26017 0.27640 0.28720 Eigenvalues --- 0.29601 0.30600 0.31385 0.31947 0.32595 Eigenvalues --- 0.33284 0.34036 0.34362 0.34721 0.34882 Eigenvalues --- 0.35121 0.35226 0.35325 0.35360 0.35419 Eigenvalues --- 0.35453 0.35540 0.35594 0.35818 0.35982 Eigenvalues --- 0.36125 0.37657 0.39145 0.40267 0.42364 Eigenvalues --- 0.42534 0.44574 0.45643 0.46089 0.46372 Eigenvalues --- 0.46917 0.47751 0.48476 0.49033 0.50312 Eigenvalues --- 0.50686 0.51712 0.52033 0.52116 0.53817 Eigenvalues --- 0.55158 0.55538 0.56899 0.59090 0.60886 Eigenvalues --- 0.64309 0.68789 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.91682659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79417 0.20583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 -0.00000 0.00000 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3.07447 D55 -2.46939 -0.00000 -0.00000 -0.00001 -0.00001 -2.46939 D56 0.52757 -0.00000 -0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 -0.00000 -0.00001 -0.00001 1.24706 D58 -2.03915 -0.00000 -0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 -0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20820 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 -0.00000 -0.00000 -0.00001 -0.00001 -0.12655 D76 3.00203 -0.00000 -0.00000 -0.00001 -0.00001 3.00202 D77 1.19190 -0.00000 -0.00000 -0.00001 -0.00001 1.19189 D78 -1.96272 -0.00000 -0.00000 -0.00001 -0.00001 -1.96272 D79 -2.74183 -0.00000 -0.00000 -0.00001 -0.00001 -2.74184 D80 0.38674 -0.00000 -0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 -0.00000 0.00000 -0.00000 -3.12683 D84 0.00698 0.00000 -0.00000 0.00000 0.00000 0.00698 D85 -3.01777 -0.00000 -0.00000 0.00000 0.00000 -3.01777 D86 0.12472 -0.00000 -0.00000 0.00000 0.00000 0.12472 D87 0.13192 -0.00000 -0.00000 0.00000 0.00000 0.13193 D88 -3.00877 -0.00000 -0.00000 0.00000 0.00000 -3.00877 D89 -3.13357 -0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 -0.00000 0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000013 0.000004 NO Predicted change in Energy=-7.236685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612507 5.315358 7.281432 2 9 0 -1.115671 7.945764 3.831363 3 9 0 3.888845 9.618392 3.864485 4 8 0 3.105107 5.629128 4.901141 5 1 0 3.257162 5.388173 3.965636 6 7 0 5.277046 7.434530 0.956562 7 7 0 4.369518 6.034442 2.467813 8 7 0 4.958078 7.079237 3.088883 9 7 0 2.047211 7.544767 8.477739 10 7 0 -0.367746 9.397644 15.460561 11 6 0 4.583844 6.293996 1.190474 12 6 0 5.490513 7.902989 2.173890 13 6 0 4.934250 7.174482 4.540274 14 6 0 3.530666 6.931667 5.060431 15 6 0 2.415899 8.011402 4.920374 16 6 0 1.057801 7.521370 4.582105 17 6 0 0.114233 8.377756 4.147379 18 6 0 0.348389 9.808758 4.259091 19 6 0 1.637481 10.186827 4.203001 20 6 0 2.661763 9.350701 4.358438 21 6 0 3.062556 7.583976 6.292787 22 6 0 2.279406 6.924844 7.358519 23 6 0 0.980525 5.534060 8.859939 24 6 0 1.311186 6.769197 9.346581 25 6 0 0.950140 7.317848 10.667416 26 6 0 0.332394 6.522231 11.641471 27 6 0 -0.010197 7.052499 12.874993 28 6 0 0.268345 8.396470 13.151356 29 6 0 0.890124 9.200398 12.190035 30 6 0 1.227032 8.659673 10.958173 31 6 0 -0.084005 8.951161 14.430556 32 1 0 4.227304 5.638185 0.409542 33 1 0 6.007536 8.813890 2.438663 34 1 0 0.825973 6.470168 4.700508 35 1 0 -0.477060 10.446080 4.570765 36 1 0 3.689886 8.376081 6.689434 37 1 0 0.405215 4.750894 9.331431 38 1 0 0.122434 5.476894 11.442741 39 1 0 -0.487450 6.433553 13.626232 40 1 0 1.104088 10.240008 12.411374 41 1 0 1.708315 9.272535 10.205442 42 1 0 5.317380 8.152135 4.821918 43 1 0 5.576975 6.395836 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947549 5.276738 0.000000 4 O 2.827029 4.932159 4.195608 0.000000 5 H 3.701985 5.067639 4.278319 0.977931 0.000000 6 N 7.610764 7.027992 3.892605 4.851443 4.161976 7 N 5.593668 5.966549 3.876394 2.772021 1.974456 8 N 5.646378 6.180013 2.862188 2.969949 2.553725 9 N 2.567173 5.635018 5.382717 4.192955 5.145284 10 N 9.353321 11.743322 12.354605 11.737282 12.702328 11 C 6.847361 6.495160 4.322611 4.049415 3.206575 12 C 6.915327 6.811073 2.892414 4.277675 3.810842 13 C 4.690871 6.139949 2.742673 2.421592 2.516691 14 C 3.350319 4.911970 2.962612 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480043 2.915576 16 C 3.529951 2.338312 3.595453 2.806034 3.125340 17 C 4.630917 1.341323 3.983328 4.131397 4.341502 18 C 5.560861 2.407731 3.567461 5.047874 5.299872 19 C 5.762688 3.569359 2.346562 4.838796 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273874 2.399984 3.205473 22 C 1.743887 5.000966 4.696143 2.898166 3.850846 23 C 1.714327 5.957931 7.077758 4.493882 5.399867 24 C 2.543478 6.139346 6.694446 4.927458 5.886307 25 C 3.989183 7.168924 7.759404 6.383227 7.345737 26 C 4.701613 8.069766 9.094836 7.342862 8.292092 27 C 6.077726 9.154630 10.147688 8.678331 9.634431 28 C 6.764320 9.432969 10.042265 9.152675 10.117328 29 C 6.301567 8.687044 8.858997 8.413566 9.368920 30 C 4.985123 7.535871 7.637067 7.028442 7.982462 31 C 8.197999 10.696638 11.307988 10.583766 11.548715 32 H 7.359637 6.751382 5.281404 4.629673 3.694521 33 H 7.416766 7.309811 2.677507 4.962923 4.650994 34 H 2.934857 2.588973 4.471178 2.437632 2.760693 35 H 6.167521 2.684421 4.499447 6.011996 6.316092 36 H 3.746197 5.607774 3.092451 3.329521 4.066193 37 H 2.445131 6.539957 8.106522 5.261956 6.109949 38 H 4.422997 8.096994 9.421668 7.191109 8.108113 39 H 6.776183 9.930806 11.161848 9.469993 10.413551 40 H 7.129304 9.154643 9.010582 9.037030 9.975296 41 H 4.921206 7.096768 6.714317 6.584911 7.511483 42 H 5.274713 6.512137 2.259933 3.356485 3.552071 43 H 4.719455 6.961877 3.799331 2.588715 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617658 6.142444 0.000000 10 N 15.687049 14.232509 13.667400 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191881 14.597562 13 C 3.609450 2.431811 1.454707 4.896502 12.341244 14 C 4.488258 2.868860 2.438500 3.775516 11.377230 15 C 4.922475 3.706758 3.268939 3.606733 10.989353 16 C 5.563644 4.201030 4.199684 4.019383 11.130742 17 C 6.142119 5.139991 5.125368 4.814799 11.369282 18 C 6.390252 5.798587 5.483511 5.080220 11.231865 19 C 5.600084 5.264713 4.682385 5.041998 11.461955 20 C 4.699381 4.181921 3.470501 4.539571 11.508139 21 C 5.779412 4.328930 3.756696 2.409663 9.955121 22 C 7.087360 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252237 7.177297 2.307994 7.766166 24 C 9.303931 7.563776 7.249464 1.377726 6.863549 25 C 10.631859 8.976233 8.576401 2.459623 5.388564 26 C 11.808859 10.034555 9.739299 3.741039 4.831527 27 C 13.044152 11.337007 10.975081 4.879662 3.508947 28 C 13.218374 11.684900 11.179537 5.072717 2.596034 29 C 12.188285 10.800512 10.192082 4.226240 3.509628 30 C 10.859825 9.426201 8.851225 2.840469 4.833159 31 C 14.580451 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895691 4.210877 4.476895 4.112622 11.214893 35 H 7.432471 6.882897 6.562951 5.482154 10.940696 36 H 6.022576 4.875167 4.031635 2.566612 9.718058 37 H 10.053610 8.029473 8.069643 3.351218 7.730200 38 H 11.847461 9.944743 9.784575 4.095376 5.635197 39 H 13.955354 12.176195 11.878821 5.845193 3.487826 40 H 12.509877 11.279372 10.571308 4.860792 3.489042 41 H 10.082455 8.799895 8.125080 2.466778 5.651722 42 H 3.931611 3.305280 2.069690 4.942462 12.126528 43 H 4.146899 2.792814 2.085987 5.114040 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621683 1.516433 0.000000 15 C 4.643450 4.124098 2.680859 1.558253 0.000000 16 C 5.044064 5.059058 3.892163 2.586814 1.482898 17 C 5.750023 5.746690 4.983452 3.820583 2.455484 18 C 6.301511 5.866980 5.296092 4.364251 2.818222 19 C 5.736768 4.917221 4.478466 3.862047 2.419304 20 C 4.803524 3.856157 3.151696 2.664491 1.473072 21 C 5.478318 4.791874 2.596580 1.470828 1.576190 22 C 6.614619 6.176435 3.879822 2.616659 2.672787 23 C 8.507768 8.405657 6.081319 4.784641 4.870082 24 C 8.801033 8.378529 6.032532 4.829448 4.728083 25 C 10.201201 9.648697 7.309963 6.184378 5.971428 26 C 11.284957 10.869580 8.487020 7.328483 7.192479 27 C 12.578097 12.062120 9.691748 8.580191 8.371463 28 C 12.888236 12.166319 9.869887 8.845985 8.515241 29 C 11.961650 11.098198 8.886964 7.934157 7.522610 30 C 10.595874 9.793542 7.559013 6.563237 6.187784 31 C 14.288076 13.505546 11.231970 10.244190 9.878068 32 H 1.080307 3.136552 4.463510 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068331 4.438777 34 H 5.145189 5.494971 4.171291 2.767289 2.225221 35 H 7.367423 6.915508 6.323492 5.352825 3.797248 36 H 5.947504 4.884282 2.758835 2.182964 2.210341 37 H 9.279939 9.328791 7.024323 5.724129 5.842190 38 H 11.210746 10.982432 8.583673 7.380128 7.363762 39 H 13.430769 13.001977 10.606528 9.474508 9.311874 40 H 12.393076 11.380179 9.274795 8.418418 7.924810 41 H 9.920182 8.982567 6.848548 5.939003 5.479331 42 H 4.144652 2.665352 1.087160 2.176873 2.906561 43 H 3.899538 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731684 4.056140 3.629446 2.650218 22 C 3.091381 4.136466 4.653197 4.583655 3.877043 23 C 4.717547 5.571830 6.311929 6.615657 6.136516 24 C 4.830134 5.572419 6.004037 6.184099 5.776659 25 C 6.089665 6.658304 6.901692 7.105782 6.845827 26 C 7.166529 7.723469 8.080906 8.394245 8.152837 27 C 8.374512 8.828535 9.053138 9.367086 9.216985 28 C 8.649919 9.005315 9.004073 9.227837 9.162664 29 C 7.792808 8.121764 7.972669 8.082345 8.030890 30 C 6.479090 6.906859 6.853474 6.937796 6.789143 31 C 10.016986 10.301059 10.216709 10.444772 10.447317 32 H 5.567981 6.196292 6.874495 6.464337 5.641584 33 H 5.546605 6.151499 6.027409 4.908689 3.894599 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373183 3.697772 2.727721 37 H 5.536922 6.333497 7.163368 7.574209 7.140090 38 H 7.219635 7.850947 8.391718 8.768847 8.464155 39 H 9.239447 9.694874 9.991694 10.363381 10.213681 40 H 8.287979 8.528857 8.198584 8.225858 8.250273 41 H 5.925510 6.327863 6.123399 6.072088 5.924747 42 H 4.312701 5.251537 5.268021 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053267 9.468558 10.898855 33 H 5.003986 6.455419 8.789819 8.599756 9.773831 34 H 2.962806 3.063367 4.266269 4.680902 6.028098 35 H 4.866814 5.269610 6.682029 6.286947 6.999420 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156544 5.896941 4.634909 3.406481 41 H 4.471473 3.734002 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199571 7.344295 43 H 3.083856 4.111746 6.089264 6.130090 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241758 13.624805 12.751711 11.375615 33 H 11.052176 12.175081 12.160360 11.019371 9.770314 34 H 6.958685 8.237748 8.685529 7.971906 6.641773 35 H 8.126911 8.983015 8.853421 7.840548 6.847931 36 H 6.263560 7.328276 7.311894 6.226940 4.936416 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603079 9.718245 9.743305 8.659596 7.392034 43 H 8.494879 9.710510 9.964014 9.061170 7.747543 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082521 5.538378 6.120259 0.000000 35 H 9.980218 7.909656 7.018539 4.186001 0.000000 36 H 8.631219 6.871822 4.861299 3.973705 5.112445 37 H 6.624398 9.746576 9.767506 4.957659 7.475125 38 H 4.586958 11.773167 11.262478 6.851224 8.501545 39 H 2.673584 14.054978 13.153423 9.021916 9.904643 40 H 2.673909 13.227821 11.204133 8.587579 8.001103 41 H 4.600791 10.747719 8.889123 6.239879 6.156514 42 H 11.051666 5.193965 2.567905 4.797550 6.237050 43 H 11.325495 4.806535 3.519911 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250483 0.000000 39 H 8.327227 4.698245 2.460648 0.000000 40 H 6.549899 6.332839 4.958746 4.300927 0.000000 41 H 4.134316 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830611 10.684827 8.928096 43 H 3.236239 6.968636 8.521839 10.577399 9.502979 41 42 43 41 H 0.000000 42 H 6.577460 0.000000 43 H 7.124329 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328874127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2775 1244. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 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 0.000000169 -0.000000220 -0.000000930 2 9 -0.000000214 0.000001143 0.000000405 3 9 -0.000000346 0.000001397 0.000000710 4 8 -0.000000020 0.000000903 -0.000000882 5 1 -0.000000094 0.000001330 -0.000001047 6 7 -0.000000425 0.000002671 -0.000000219 7 7 -0.000000315 0.000002012 -0.000000845 8 7 -0.000000218 0.000001820 -0.000000357 9 7 0.000000051 -0.000000662 0.000000009 10 7 0.000000462 -0.000003778 0.000000944 11 6 -0.000000302 0.000002648 -0.000000778 12 6 -0.000000274 0.000002195 -0.000000179 13 6 -0.000000150 0.000001148 -0.000000315 14 6 -0.000000073 0.000000912 -0.000000412 15 6 -0.000000149 0.000000811 0.000000162 16 6 -0.000000165 0.000000938 -0.000000007 17 6 -0.000000270 0.000001077 0.000000469 18 6 -0.000000294 0.000001043 0.000001131 19 6 -0.000000370 0.000001109 0.000001163 20 6 -0.000000256 0.000001157 0.000000690 21 6 -0.000000074 0.000000318 -0.000000037 22 6 0.000000106 -0.000000201 -0.000000283 23 6 0.000000276 -0.000000888 -0.000000781 24 6 0.000000227 -0.000001081 -0.000000303 25 6 0.000000293 -0.000001681 -0.000000034 26 6 0.000000402 -0.000002124 -0.000000324 27 6 0.000000457 -0.000002611 -0.000000066 28 6 0.000000362 -0.000002749 0.000000515 29 6 0.000000233 -0.000002366 0.000000821 30 6 0.000000221 -0.000001792 0.000000525 31 6 0.000000494 -0.000003418 0.000000656 32 1 -0.000000347 0.000002906 -0.000000966 33 1 -0.000000370 0.000002130 0.000000266 34 1 -0.000000093 0.000000843 -0.000000391 35 1 -0.000000310 0.000000844 0.000001436 36 1 -0.000000056 0.000000194 0.000000231 37 1 0.000000328 -0.000001140 -0.000001095 38 1 0.000000441 -0.000002065 -0.000000764 39 1 0.000000536 -0.000003029 -0.000000319 40 1 0.000000222 -0.000002417 0.000001196 41 1 0.000000135 -0.000001435 0.000000747 42 1 -0.000000180 0.000001082 0.000000015 43 1 -0.000000049 0.000001028 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003778 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000039 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 119 121 173 DE= -4.27D-11 DEPred=-7.24D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00063 0.00231 0.00394 0.00639 0.00850 Eigenvalues --- 0.01136 0.01546 0.01625 0.01702 0.01779 Eigenvalues --- 0.01822 0.01916 0.01971 0.02035 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02186 0.02192 Eigenvalues --- 0.02205 0.02206 0.02253 0.02272 0.02359 Eigenvalues --- 0.02499 0.02573 0.02577 0.02623 0.03018 Eigenvalues --- 0.03143 0.03612 0.04858 0.05319 0.05709 Eigenvalues --- 0.05975 0.06103 0.06799 0.07090 0.07496 Eigenvalues --- 0.07875 0.08166 0.09167 0.10527 0.12262 Eigenvalues --- 0.12990 0.14379 0.15503 0.15865 0.15927 Eigenvalues --- 0.15982 0.16000 0.16006 0.16039 0.16103 Eigenvalues --- 0.16485 0.17036 0.18398 0.19382 0.21184 Eigenvalues --- 0.22005 0.22210 0.22901 0.23168 0.23858 Eigenvalues --- 0.24035 0.24347 0.24418 0.24793 0.24987 Eigenvalues --- 0.25392 0.25628 0.26033 0.27650 0.28734 Eigenvalues --- 0.29616 0.30650 0.31408 0.31974 0.32595 Eigenvalues --- 0.33295 0.34149 0.34363 0.34723 0.34896 Eigenvalues --- 0.35122 0.35248 0.35326 0.35361 0.35419 Eigenvalues --- 0.35453 0.35539 0.35606 0.35819 0.35983 Eigenvalues --- 0.36129 0.37862 0.39117 0.40268 0.42367 Eigenvalues --- 0.42535 0.44679 0.45643 0.46093 0.46376 Eigenvalues --- 0.46913 0.47787 0.48494 0.49088 0.50344 Eigenvalues --- 0.50679 0.51691 0.52031 0.52133 0.53794 Eigenvalues --- 0.55162 0.55557 0.56928 0.59115 0.60937 Eigenvalues --- 0.64310 0.69123 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.77885132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.31825684D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55035 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 -0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 -0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11667 0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 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0.00002 1.21802 D23 2.29767 0.00000 0.00000 0.00002 0.00002 2.29769 D24 0.14553 0.00000 0.00000 0.00002 0.00002 0.14555 D25 -1.93168 0.00000 0.00000 0.00002 0.00002 -1.93165 D26 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 0.00000 0.00000 -0.00000 -0.00000 -1.30146 D32 -2.60509 -0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97224 0.00000 0.00000 -0.00000 -0.00000 -2.97225 D34 0.80677 0.00000 0.00000 -0.00000 -0.00000 0.80676 D35 -0.49686 0.00000 0.00000 -0.00000 -0.00000 -0.49687 D36 -0.86949 0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 0.00000 0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04159 D40 -2.56116 0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00001 0.00001 2.45296 D42 -0.06660 -0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87809 -0.00000 0.00000 -0.00001 -0.00001 -2.87811 D48 0.27821 -0.00000 0.00000 -0.00001 -0.00001 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00001 -0.00001 -0.28933 D50 2.86698 0.00000 0.00000 -0.00001 -0.00001 2.86698 D51 2.28820 -0.00000 0.00000 -0.00002 -0.00002 2.28818 D52 -0.83869 -0.00000 0.00000 -0.00001 -0.00001 -0.83870 D53 0.07751 0.00000 0.00000 0.00002 0.00002 0.07753 D54 3.07447 0.00000 0.00000 0.00001 0.00001 3.07448 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46938 D56 0.52756 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24706 0.00000 0.00000 0.00002 0.00002 1.24708 D58 -2.03916 0.00000 0.00000 0.00002 0.00002 -2.03915 D59 -0.20141 0.00000 0.00000 0.00001 0.00001 -0.20141 D60 -2.55545 0.00000 0.00000 0.00001 0.00001 -2.55544 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20820 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12653 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00204 D77 1.19189 0.00000 0.00000 0.00001 0.00001 1.19190 D78 -1.96272 0.00000 0.00000 0.00001 0.00001 -1.96271 D79 -2.74184 0.00000 0.00000 0.00001 0.00001 -2.74183 D80 0.38673 0.00000 0.00000 0.00001 0.00001 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01777 -0.00000 0.00000 0.00003 0.00003 -3.01774 D86 0.12472 0.00000 0.00000 0.00003 0.00003 0.12475 D87 0.13193 0.00000 0.00000 0.00003 0.00003 0.13196 D88 -3.00877 0.00000 0.00000 0.00003 0.00003 -3.00874 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 -0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000030 0.000004 NO Predicted change in Energy=-1.505503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612524 5.315347 7.281436 2 9 0 -1.115678 7.945796 3.831414 3 9 0 3.888847 9.618383 3.864468 4 8 0 3.105104 5.629123 4.901133 5 1 0 3.257146 5.388174 3.965625 6 7 0 5.277055 7.434522 0.956553 7 7 0 4.369494 6.034450 2.467799 8 7 0 4.958076 7.079230 3.088873 9 7 0 2.047218 7.544761 8.477736 10 7 0 -0.367784 9.397658 15.460538 11 6 0 4.583828 6.294002 1.190461 12 6 0 5.490531 7.902972 2.173883 13 6 0 4.934252 7.174471 4.540264 14 6 0 3.530669 6.931660 5.060426 15 6 0 2.415907 8.011400 4.920378 16 6 0 1.057802 7.521379 4.582120 17 6 0 0.114234 8.377776 4.147418 18 6 0 0.348401 9.808775 4.259143 19 6 0 1.637495 10.186834 4.203034 20 6 0 2.661774 9.350700 4.358446 21 6 0 3.062568 7.583967 6.292787 22 6 0 2.279419 6.924835 7.358519 23 6 0 0.980539 5.534052 8.859941 24 6 0 1.311194 6.769192 9.346579 25 6 0 0.950141 7.317846 10.667410 26 6 0 0.332427 6.522221 11.641478 27 6 0 -0.010175 7.052493 12.874996 28 6 0 0.268326 8.396476 13.151341 29 6 0 0.890075 9.200412 12.190008 30 6 0 1.226993 8.659683 10.958150 31 6 0 -0.084034 8.951171 14.430537 32 1 0 4.227274 5.638202 0.409527 33 1 0 6.007573 8.813862 2.438659 34 1 0 0.825970 6.470176 4.700515 35 1 0 -0.477038 10.446100 4.570838 36 1 0 3.689904 8.376068 6.689434 37 1 0 0.405229 4.750887 9.331433 38 1 0 0.122500 5.476874 11.442763 39 1 0 -0.487403 6.433541 13.626245 40 1 0 1.104007 10.240032 12.411334 41 1 0 1.708253 9.272552 10.205409 42 1 0 5.317385 8.152123 4.821909 43 1 0 5.576977 6.395822 4.960039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947556 5.276733 0.000000 4 O 2.827028 4.932167 4.195608 0.000000 5 H 3.701984 5.067646 4.278312 0.977931 0.000000 6 N 7.610770 7.028034 3.892601 4.851448 4.161981 7 N 5.593665 5.966557 3.876375 2.772019 1.974455 8 N 5.646377 6.180031 2.862183 2.969950 2.553728 9 N 2.567174 5.634984 5.382726 4.192956 5.145283 10 N 9.353320 11.743244 12.354613 11.737284 12.702327 11 C 6.847363 6.495184 4.322594 4.049417 3.206578 12 C 6.915333 6.811112 2.892422 4.277680 3.810847 13 C 4.690867 6.139956 2.742677 2.421593 2.516695 14 C 3.350318 4.911974 2.962614 1.379523 1.912003 15 C 3.672699 3.696247 2.422167 2.480042 2.915571 16 C 3.529957 2.338313 3.595450 2.806038 3.125339 17 C 4.630919 1.341323 3.983325 4.131403 4.341506 18 C 5.560859 2.407732 3.567461 5.047877 5.299874 19 C 5.762687 3.569358 2.346562 4.838797 5.070185 20 C 5.092040 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862820 3.273884 2.399984 3.205472 22 C 1.743887 5.000951 4.696153 2.898167 3.850845 23 C 1.714327 5.957912 7.077766 4.493882 5.399866 24 C 2.543478 6.139312 6.694455 4.927459 5.886306 25 C 3.989183 7.168875 7.759413 6.383228 7.345736 26 C 4.701613 8.069738 9.094846 7.342861 8.292091 27 C 6.077725 9.154589 10.147698 8.678331 9.634430 28 C 6.764319 9.432901 10.042273 9.152677 10.117328 29 C 6.301566 8.686955 8.859004 8.413569 9.368920 30 C 4.985122 7.535788 7.637073 7.028446 7.982462 31 C 8.197998 10.696563 11.307996 10.583768 11.548715 32 H 7.359639 6.751403 5.281382 4.629674 3.694523 33 H 7.416774 7.309857 2.677533 4.962929 4.651001 34 H 2.934868 2.588974 4.471174 2.437636 2.760690 35 H 6.167514 2.684423 4.499447 6.011996 6.316093 36 H 3.746196 5.607765 3.092467 3.329522 4.066193 37 H 2.445132 6.539939 8.106530 5.261956 6.109948 38 H 4.422997 8.096992 9.421678 7.191107 8.108111 39 H 6.776183 9.930778 11.161858 9.469993 10.413550 40 H 7.129303 9.154537 9.010588 9.037034 9.975296 41 H 4.921205 7.096667 6.714322 6.584916 7.511483 42 H 5.274710 6.512139 2.259940 3.356486 3.552073 43 H 4.719448 6.961885 3.799336 2.588717 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186097 6.617654 6.142447 0.000000 10 N 15.687055 14.232506 13.667406 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198746 1.341367 7.191890 14.597573 13 C 3.609449 2.431813 1.454708 4.896505 12.341253 14 C 4.488263 2.868855 2.438501 3.775517 11.377232 15 C 4.922485 3.706747 3.268940 3.606727 10.989341 16 C 5.563665 4.201025 4.199692 4.019368 11.130710 17 C 6.142155 5.139994 5.125383 4.814768 11.369221 18 C 6.390290 5.798589 5.483525 5.080184 11.231794 19 C 5.600112 5.264708 4.682394 5.041974 11.461908 20 C 4.699394 4.181910 3.470503 4.539564 11.508122 21 C 5.779419 4.328925 3.756697 2.409663 9.955122 22 C 7.087367 5.392619 5.042709 1.300335 8.874979 23 C 9.194312 7.252234 7.177297 2.307995 7.766164 24 C 9.303937 7.563772 7.249465 1.377726 6.863549 25 C 10.631865 8.976230 8.576404 2.459623 5.388564 26 C 11.808864 10.034551 9.739299 3.741038 4.831527 27 C 13.044157 11.337004 10.975082 4.879661 3.508947 28 C 13.218381 11.684897 11.179542 5.072718 2.596034 29 C 12.188292 10.800510 10.192090 4.226242 3.509627 30 C 10.859832 9.426198 8.851233 2.840470 4.833159 31 C 14.580457 13.093826 12.552305 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572258 16.179648 33 H 2.152411 3.226342 2.129124 7.332494 14.510525 34 H 5.895707 4.210871 4.476900 4.112612 11.214869 35 H 7.432512 6.882899 6.562963 5.482105 10.940600 36 H 6.022581 4.875163 4.031635 2.566615 9.718063 37 H 10.053616 8.029471 8.069644 3.351218 7.730198 38 H 11.847464 9.944738 9.784570 4.095373 5.635197 39 H 13.955359 12.176192 11.878820 5.845192 3.487826 40 H 12.509885 11.279371 10.571319 4.860794 3.489042 41 H 10.082462 8.799893 8.125091 2.466782 5.651722 42 H 3.931609 3.305279 2.069690 4.942464 12.126539 43 H 4.146896 2.792824 2.085988 5.114044 12.434295 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061081 3.621689 1.516433 0.000000 15 C 4.643448 4.124112 2.680857 1.558251 0.000000 16 C 5.044071 5.059081 3.892166 2.586816 1.482898 17 C 5.750042 5.746726 4.983457 3.820585 2.455484 18 C 6.301529 5.867017 5.296094 4.364250 2.818221 19 C 5.736777 4.917252 4.478467 3.862044 2.419302 20 C 4.803522 3.856177 3.151696 2.664490 1.473073 21 C 5.478318 4.791882 2.596579 1.470829 1.576190 22 C 6.614619 6.176442 3.879822 2.616659 2.672786 23 C 8.507769 8.405664 6.081318 4.784641 4.870082 24 C 8.801033 8.378537 6.032534 4.829449 4.728079 25 C 10.201201 9.648706 7.309967 6.184379 5.971421 26 C 11.284957 10.869585 8.487018 7.328482 7.192477 27 C 12.578097 12.062126 9.691749 8.580191 8.371459 28 C 12.888235 12.166329 9.869894 8.845987 8.515230 29 C 11.961649 11.098211 8.886978 7.934161 7.522595 30 C 10.595873 9.793554 7.559026 6.563241 6.187768 31 C 14.288075 13.505557 11.231979 10.244193 9.878056 32 H 1.080307 3.136551 4.463511 4.877413 5.409334 33 H 3.151943 1.080351 2.873389 4.068341 4.438799 34 H 5.145193 5.494988 4.171294 2.767291 2.225221 35 H 7.367443 6.915545 6.323491 5.352821 3.797245 36 H 5.947503 4.884288 2.758834 2.182965 2.210341 37 H 9.279942 9.328797 7.024323 5.724129 5.842190 38 H 11.210746 10.982433 8.583663 7.380125 7.363765 39 H 13.430770 13.001981 10.606525 9.474507 9.311873 40 H 12.393074 11.380195 9.274814 8.418424 7.924790 41 H 9.920180 8.982583 6.848568 5.939009 5.479310 42 H 4.144651 2.665351 1.087161 2.176873 2.906557 43 H 3.899542 3.168854 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731677 4.056129 3.629438 2.650219 22 C 3.091376 4.136451 4.653179 4.583643 3.877042 23 C 4.717542 5.571815 6.311910 6.615645 6.136515 24 C 4.830121 5.572390 6.004003 6.184077 5.776653 25 C 6.089645 6.658264 6.901646 7.105752 6.845817 26 C 7.166522 7.723446 8.080877 8.394227 8.152835 27 C 8.374499 8.828503 9.053099 9.367061 9.216979 28 C 8.649892 9.005261 9.004010 9.227795 9.162650 29 C 7.792769 8.121693 7.972587 8.082290 8.030870 30 C 6.479053 6.906792 6.853396 6.937744 6.789123 31 C 10.016957 10.301001 10.216641 10.444728 10.447301 32 H 5.567983 6.196306 6.874510 6.464342 5.641578 33 H 5.546635 6.151543 6.027457 4.908733 3.894631 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478394 4.387171 4.373169 3.697762 2.727722 37 H 5.536918 6.333483 7.163351 7.574198 7.140090 38 H 7.219641 7.850946 8.391710 8.768843 8.464159 39 H 9.239440 9.694853 9.991666 10.363364 10.213679 40 H 8.287931 8.528772 8.198484 8.225790 8.250246 41 H 5.925460 6.327778 6.123301 6.072020 5.924719 42 H 4.312700 5.251538 5.268017 4.250253 2.950196 43 H 4.672541 5.867713 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283522 5.974115 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305180 7.330625 9.053267 9.468556 10.898852 33 H 5.003998 6.455430 8.789829 8.599768 9.773844 34 H 2.962808 3.063366 4.266269 4.680893 6.028084 35 H 4.866798 5.269584 6.682002 6.286901 6.999357 36 H 1.085497 2.131483 4.486515 3.911615 4.944738 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067700 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734004 4.039336 2.676202 2.146871 42 H 2.751452 4.143654 6.478290 6.199573 7.344299 43 H 3.083854 4.111745 6.089263 6.130093 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920909 13.241757 13.624801 12.751705 11.375609 33 H 11.052184 12.175091 12.160375 11.019392 9.770334 34 H 6.958683 8.237741 8.685509 7.971875 6.641743 35 H 8.126869 8.982960 8.853336 7.840439 6.847828 36 H 6.263557 7.328275 7.311899 6.226950 4.936426 37 H 2.911912 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603076 9.718246 9.743314 8.659611 7.392049 43 H 8.494876 9.710511 9.964027 9.061193 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451084 4.167932 0.000000 34 H 10.082498 5.538378 6.120283 0.000000 35 H 9.980126 7.909674 7.018587 4.186002 0.000000 36 H 8.631224 6.871820 4.861310 3.973706 5.112424 37 H 6.624396 9.746578 9.767516 4.957659 7.475099 38 H 4.586959 11.773168 11.262480 6.851235 8.501529 39 H 2.673584 14.054977 13.153430 9.021915 9.904601 40 H 2.673909 13.227812 11.204158 8.587540 8.000971 41 H 4.600791 10.747711 8.889148 6.239839 6.156387 42 H 11.051676 5.193963 2.567905 4.797551 6.237043 43 H 11.325510 4.806542 3.519898 4.758670 7.294334 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612551 2.250490 0.000000 39 H 8.327224 4.698247 2.460648 0.000000 40 H 6.549913 6.332835 4.958746 4.300927 0.000000 41 H 4.134333 4.786143 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830600 10.684823 8.928118 43 H 3.236236 6.968636 8.521824 10.577394 9.503010 41 42 43 41 H 0.000000 42 H 6.577483 0.000000 43 H 7.124360 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270213 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7334107312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000006 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000176 -0.000000135 -0.000000928 2 9 -0.000000300 0.000001124 0.000000368 3 9 -0.000000361 0.000001402 0.000000771 4 8 -0.000000052 0.000000935 -0.000000903 5 1 -0.000000048 0.000001308 -0.000001017 6 7 -0.000000405 0.000002736 -0.000000275 7 7 -0.000000155 0.000002021 -0.000000799 8 7 -0.000000226 0.000001786 -0.000000441 9 7 0.000000194 -0.000000710 -0.000000097 10 7 0.000000511 -0.000003832 0.000000954 11 6 -0.000000333 0.000002570 -0.000000711 12 6 -0.000000419 0.000002250 -0.000000068 13 6 -0.000000126 0.000001215 -0.000000443 14 6 -0.000000151 0.000000793 -0.000000359 15 6 -0.000000225 0.000000936 0.000000141 16 6 -0.000000104 0.000000921 0.000000112 17 6 -0.000000161 0.000000969 0.000000513 18 6 -0.000000420 0.000000991 0.000001012 19 6 -0.000000216 0.000001251 0.000001134 20 6 -0.000000213 0.000001029 0.000000760 21 6 -0.000000001 0.000000325 -0.000000080 22 6 -0.000000009 -0.000000160 -0.000000285 23 6 0.000000225 -0.000000937 -0.000000822 24 6 0.000000189 -0.000001093 -0.000000259 25 6 0.000000264 -0.000001668 -0.000000033 26 6 0.000000372 -0.000002135 -0.000000305 27 6 0.000000447 -0.000002705 -0.000000100 28 6 0.000000410 -0.000002795 0.000000475 29 6 0.000000289 -0.000002340 0.000000773 30 6 0.000000227 -0.000001765 0.000000532 31 6 0.000000412 -0.000003283 0.000000756 32 1 -0.000000346 0.000002895 -0.000000988 33 1 -0.000000388 0.000002129 0.000000251 34 1 -0.000000084 0.000000923 -0.000000389 35 1 -0.000000356 0.000000871 0.000001396 36 1 -0.000000049 0.000000168 0.000000237 37 1 0.000000337 -0.000001144 -0.000001079 38 1 0.000000429 -0.000002058 -0.000000762 39 1 0.000000522 -0.000003023 -0.000000312 40 1 0.000000248 -0.000002416 0.000001216 41 1 0.000000145 -0.000001440 0.000000752 42 1 -0.000000159 0.000001072 0.000000030 43 1 -0.000000091 0.000001017 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000030 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 119 121 174 DE= 3.64D-11 DEPred=-1.51D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00058 0.00231 0.00391 0.00638 0.00850 Eigenvalues --- 0.01127 0.01545 0.01624 0.01701 0.01770 Eigenvalues --- 0.01823 0.01916 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02184 0.02189 Eigenvalues --- 0.02203 0.02206 0.02253 0.02272 0.02358 Eigenvalues --- 0.02499 0.02571 0.02576 0.02623 0.02998 Eigenvalues --- 0.03131 0.03613 0.04857 0.05313 0.05707 Eigenvalues --- 0.05979 0.06107 0.06799 0.07094 0.07497 Eigenvalues --- 0.07875 0.08164 0.09169 0.10529 0.12267 Eigenvalues --- 0.12989 0.14382 0.15504 0.15862 0.15923 Eigenvalues --- 0.15981 0.16000 0.16006 0.16038 0.16100 Eigenvalues --- 0.16485 0.17014 0.18398 0.19359 0.21183 Eigenvalues --- 0.22005 0.22203 0.22894 0.23174 0.23856 Eigenvalues --- 0.24036 0.24347 0.24411 0.24793 0.24986 Eigenvalues --- 0.25388 0.25609 0.26025 0.27623 0.28708 Eigenvalues --- 0.29581 0.30659 0.31342 0.31932 0.32597 Eigenvalues --- 0.33284 0.34123 0.34362 0.34722 0.34891 Eigenvalues --- 0.35122 0.35235 0.35325 0.35362 0.35419 Eigenvalues --- 0.35453 0.35539 0.35607 0.35822 0.35982 Eigenvalues --- 0.36127 0.37855 0.39133 0.40268 0.42367 Eigenvalues --- 0.42535 0.44659 0.45643 0.46098 0.46374 Eigenvalues --- 0.46930 0.47693 0.48506 0.49024 0.50324 Eigenvalues --- 0.50673 0.51676 0.52023 0.52143 0.53878 Eigenvalues --- 0.55127 0.55541 0.56923 0.59081 0.60970 Eigenvalues --- 0.64311 0.69392 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.87233842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.83192459D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A47 1.93626 0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 -0.00000 -0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10660 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87811 0.00000 0.00000 0.00001 0.00001 -2.87810 D48 0.27820 0.00000 0.00000 0.00001 0.00001 0.27821 D49 -0.28933 0.00000 0.00000 0.00001 0.00001 -0.28932 D50 2.86698 -0.00000 0.00000 0.00001 0.00001 2.86698 D51 2.28818 0.00000 0.00000 0.00001 0.00001 2.28819 D52 -0.83870 0.00000 0.00000 0.00001 0.00001 -0.83869 D53 0.07753 -0.00000 0.00000 -0.00001 -0.00001 0.07751 D54 3.07448 -0.00000 0.00000 -0.00001 -0.00001 3.07447 D55 -2.46938 -0.00000 0.00000 -0.00001 -0.00001 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00001 -0.00001 0.52757 D57 1.24708 -0.00000 0.00000 -0.00001 -0.00001 1.24707 D58 -2.03915 -0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55544 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82938 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27438 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00001 0.00001 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12653 -0.00000 0.00000 0.00000 0.00000 -0.12653 D76 3.00204 -0.00000 0.00000 0.00000 0.00000 3.00204 D77 1.19190 -0.00000 0.00000 0.00000 0.00000 1.19190 D78 -1.96271 -0.00000 0.00000 0.00000 0.00000 -1.96271 D79 -2.74183 -0.00000 0.00000 0.00000 0.00000 -2.74183 D80 0.38674 -0.00000 0.00000 0.00000 0.00000 0.38675 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00001 -0.00001 -3.12684 D84 0.00699 0.00000 0.00000 -0.00001 -0.00001 0.00698 D85 -3.01774 -0.00000 0.00000 -0.00008 -0.00008 -3.01783 D86 0.12475 -0.00000 0.00000 -0.00008 -0.00008 0.12467 D87 0.13196 -0.00000 0.00000 -0.00009 -0.00009 0.13187 D88 -3.00874 -0.00000 0.00000 -0.00009 -0.00009 -3.00882 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01694 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 0.00000 -0.00001 -0.00001 -3.12555 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00001 0.00001 3.12912 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.535992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612550 5.315343 7.281445 2 9 0 -1.115678 7.945748 3.831403 3 9 0 3.888832 9.618393 3.864476 4 8 0 3.105122 5.629127 4.901141 5 1 0 3.257172 5.388173 3.965635 6 7 0 5.277026 7.434539 0.956549 7 7 0 4.369513 6.034448 2.467806 8 7 0 4.958074 7.079245 3.088872 9 7 0 2.047222 7.544765 8.477739 10 7 0 -0.367783 9.397661 15.460540 11 6 0 4.583830 6.294002 1.190466 12 6 0 5.490501 7.902998 2.173876 13 6 0 4.934255 7.174490 4.540263 14 6 0 3.530676 6.931668 5.060429 15 6 0 2.415902 8.011398 4.920380 16 6 0 1.057804 7.521361 4.582122 17 6 0 0.114228 8.377744 4.147409 18 6 0 0.348380 9.808746 4.259121 19 6 0 1.637470 10.186820 4.203017 20 6 0 2.661757 9.350698 4.358443 21 6 0 3.062570 7.583974 6.292789 22 6 0 2.279428 6.924838 7.358523 23 6 0 0.980562 5.534046 8.859949 24 6 0 1.311203 6.769191 9.346583 25 6 0 0.950145 7.317847 10.667413 26 6 0 0.332346 6.522248 11.641448 27 6 0 -0.010255 7.052520 12.874965 28 6 0 0.268329 8.396479 13.151344 29 6 0 0.890161 9.200390 12.190043 30 6 0 1.227079 8.659660 10.958185 31 6 0 -0.084032 8.951174 14.430539 32 1 0 4.227286 5.638190 0.409536 33 1 0 6.007522 8.813901 2.438645 34 1 0 0.825982 6.470157 4.700526 35 1 0 -0.477068 10.446065 4.570805 36 1 0 3.689899 8.376082 6.689432 37 1 0 0.405265 4.750873 9.331445 38 1 0 0.122345 5.476920 11.442705 39 1 0 -0.487552 6.433587 13.626188 40 1 0 1.104157 10.239991 12.411394 41 1 0 1.708402 9.272510 10.205470 42 1 0 5.317383 8.152144 4.821905 43 1 0 5.576986 6.395846 4.960037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124943 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827027 4.932162 4.195607 0.000000 5 H 3.701984 5.067645 4.278316 0.977931 0.000000 6 N 7.610761 7.028000 3.892601 4.851441 4.161973 7 N 5.593664 5.966556 3.876391 2.772019 1.974453 8 N 5.646374 6.180020 2.862187 2.969948 2.553724 9 N 2.567173 5.634993 5.382718 4.192955 5.145284 10 N 9.353322 11.743262 12.354602 11.737284 12.702328 11 C 6.847358 6.495168 4.322607 4.049413 3.206573 12 C 6.915325 6.811081 2.892413 4.277674 3.810840 13 C 4.690867 6.139952 2.742674 2.421592 2.516691 14 C 3.350317 4.911972 2.962612 1.379523 1.912004 15 C 3.672699 3.696246 2.422166 2.480042 2.915576 16 C 3.529958 2.338313 3.595453 2.806035 3.125343 17 C 4.630923 1.341323 3.983327 4.131398 4.341506 18 C 5.560867 2.407732 3.567461 5.047874 5.299875 19 C 5.762693 3.569359 2.346562 4.838796 5.070188 20 C 5.092039 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000958 4.696146 2.898166 3.850846 23 C 1.714327 5.957919 7.077760 4.493881 5.399866 24 C 2.543478 6.139319 6.694447 4.927459 5.886307 25 C 3.989183 7.168885 7.759404 6.383228 7.345737 26 C 4.701613 8.069691 9.094834 7.342867 8.292095 27 C 6.077726 9.154552 10.147685 8.678335 9.634433 28 C 6.764321 9.432917 10.042262 9.152676 10.117329 29 C 6.301569 8.687023 8.858997 8.413564 9.368918 30 C 4.985124 7.535861 7.637068 7.028440 7.982460 31 C 8.198000 10.696581 11.307985 10.583767 11.548716 32 H 7.359634 6.751390 5.281399 4.629671 3.694519 33 H 7.416765 7.309818 2.677508 4.962923 4.650994 34 H 2.934864 2.588974 4.471177 2.437633 2.760696 35 H 6.167526 2.684422 4.499447 6.011996 6.316095 36 H 3.746196 5.607770 3.092456 3.329522 4.066193 37 H 2.445131 6.539950 8.106524 5.261953 6.109946 38 H 4.422997 8.096896 9.421665 7.191119 8.108119 39 H 6.776183 9.930708 11.161843 9.470000 10.413555 40 H 7.129306 9.154641 9.010583 9.037026 9.975293 41 H 4.921207 7.096791 6.714322 6.584906 7.511479 42 H 5.274710 6.512140 2.259937 3.356486 3.552071 43 H 4.719447 6.961879 3.799333 2.588714 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617657 6.142446 0.000000 10 N 15.687048 14.232509 13.667405 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420317 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431811 1.454707 4.896507 12.341254 14 C 4.488257 2.868859 2.438500 3.775517 11.377232 15 C 4.922474 3.706757 3.268940 3.606726 10.989340 16 C 5.563646 4.201031 4.199687 4.019368 11.130713 17 C 6.142126 5.139996 5.125373 4.814777 11.369235 18 C 6.390258 5.798591 5.483515 5.080198 11.231815 19 C 5.600087 5.264714 4.682388 5.041984 11.461921 20 C 4.699381 4.181920 3.470502 4.539565 11.508122 21 C 5.779412 4.328929 3.756696 2.409663 9.955121 22 C 7.087359 5.392621 5.042708 1.300335 8.874979 23 C 9.194304 7.252234 7.177296 2.307994 7.766167 24 C 9.303930 7.563775 7.249465 1.377726 6.863550 25 C 10.631858 8.976233 8.576404 2.459623 5.388564 26 C 11.808861 10.034559 9.739310 3.741042 4.831526 27 C 13.044153 11.337011 10.975091 4.879664 3.508947 28 C 13.218374 11.684900 11.179542 5.072718 2.596034 29 C 12.188282 10.800508 10.192079 4.226238 3.509628 30 C 10.859822 9.426196 8.851222 2.840465 4.833159 31 C 14.580450 13.093828 12.552305 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572258 16.179648 33 H 2.152411 3.226343 2.129125 7.332485 14.510515 34 H 5.895693 4.210879 4.476897 4.112607 11.214867 35 H 7.432478 6.882900 6.562955 5.482126 10.940632 36 H 6.022576 4.875167 4.031635 2.566616 9.718063 37 H 10.053606 8.029469 8.069640 3.351218 7.730203 38 H 11.847467 9.944752 9.784592 4.095382 5.635196 39 H 13.955358 12.176201 11.878835 5.845196 3.487826 40 H 12.509871 11.279366 10.571301 4.860788 3.489042 41 H 10.082448 8.799887 8.125069 2.466771 5.651722 42 H 3.931610 3.305280 2.069690 4.942468 12.126541 43 H 4.146899 2.792815 2.085987 5.114047 12.434297 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621683 1.516433 0.000000 15 C 4.643449 4.124099 2.680859 1.558252 0.000000 16 C 5.044066 5.059061 3.892165 2.586815 1.482898 17 C 5.750029 5.746697 4.983454 3.820583 2.455483 18 C 6.301516 5.866986 5.296093 4.364250 2.818222 19 C 5.736771 4.917225 4.478467 3.862046 2.419303 20 C 4.803523 3.856159 3.151697 2.664491 1.473072 21 C 5.478317 4.791875 2.596580 1.470828 1.576190 22 C 6.614617 6.176435 3.879823 2.616659 2.672785 23 C 8.507764 8.405657 6.081319 4.784640 4.870080 24 C 8.801031 8.378531 6.032536 4.829449 4.728077 25 C 10.201199 9.648700 7.309970 6.184379 5.971419 26 C 11.284957 10.869589 8.487038 7.328489 7.192464 27 C 12.578096 12.062129 9.691766 8.580197 8.371447 28 C 12.888234 12.166323 9.869896 8.845986 8.515229 29 C 11.961646 11.098196 8.886963 7.934154 7.522605 30 C 10.595870 9.793539 7.559009 6.563234 6.187781 31 C 14.288073 13.505550 11.231980 10.244192 9.878055 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068332 4.438778 34 H 5.145190 5.494973 4.171292 2.767290 2.225221 35 H 7.367429 6.915514 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758836 2.182964 2.210341 37 H 9.279935 9.328789 7.024321 5.724127 5.842190 38 H 11.210749 10.982447 8.583701 7.380139 7.363743 39 H 13.430770 13.001989 10.606552 9.474516 9.311854 40 H 12.393070 11.380172 9.274786 8.418413 7.924809 41 H 9.920177 8.982558 6.848532 5.938996 5.479338 42 H 4.144652 2.665352 1.087160 2.176874 2.906561 43 H 3.899538 3.168861 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735156 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056136 3.629444 2.650219 22 C 3.091377 4.136458 4.653189 4.583651 3.877042 23 C 4.717541 5.571821 6.311920 6.615652 6.136514 24 C 4.830120 5.572397 6.004015 6.184085 5.776653 25 C 6.089645 6.658273 6.901660 7.105761 6.845817 26 C 7.166491 7.723410 8.080846 8.394206 8.152819 27 C 8.374474 8.828474 9.053076 9.367045 9.216964 28 C 8.649894 9.005273 9.004029 9.227807 9.162649 29 C 7.792798 8.121748 7.972650 8.082333 8.030885 30 C 6.479086 6.906851 6.853464 6.937790 6.789141 31 C 10.016959 10.301014 10.216660 10.444740 10.447301 32 H 5.567982 6.196297 6.874501 6.464339 5.641583 33 H 5.546608 6.151506 6.027416 4.908694 3.894602 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727722 37 H 5.536919 6.333493 7.163364 7.574208 7.140091 38 H 7.219586 7.850872 8.391644 8.768800 8.464133 39 H 9.239399 9.694799 9.991617 10.363330 10.213656 40 H 8.287979 8.528856 8.198581 8.225856 8.250272 41 H 5.925525 6.327883 6.123420 6.072103 5.924756 42 H 4.312702 5.251539 5.268021 4.250258 2.950200 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098323 4.721933 3.022161 2.507099 1.401213 27 C 7.283526 5.974118 4.405432 3.778361 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489204 5.518313 4.953763 3.764740 2.421976 30 C 5.127578 4.132144 3.772642 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230649 32 H 6.305181 7.330623 9.053262 9.468554 10.898851 33 H 5.003987 6.455420 8.789820 8.599760 9.773836 34 H 2.962805 3.063362 4.266263 4.680887 6.028079 35 H 4.866809 5.269600 6.682018 6.286920 6.999379 36 H 1.085497 2.131483 4.486516 3.911617 4.944740 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293349 4.840456 2.722210 2.734424 2.162254 39 H 8.228335 6.868852 5.067697 4.654370 3.406352 40 H 6.951772 6.156542 5.896944 4.634910 3.406481 41 H 4.471465 3.733998 4.039343 2.676203 2.146871 42 H 2.751454 4.143656 6.478292 6.199577 7.344304 43 H 3.083856 4.111747 6.089264 6.130097 7.404856 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920905 13.241753 13.624800 12.751707 11.375611 33 H 11.052189 12.175093 12.160366 11.019370 9.770312 34 H 6.958648 8.237712 8.685506 7.971897 6.641769 35 H 8.126837 8.982936 8.853365 7.840524 6.847918 36 H 6.263572 7.328287 7.311899 6.226937 4.936411 37 H 2.911906 4.245794 5.282122 5.310829 4.312804 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603100 9.718266 9.743316 8.659595 7.392030 43 H 8.494910 9.710540 9.964030 9.061169 7.747538 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451074 4.167933 0.000000 34 H 10.082495 5.538379 6.120262 0.000000 35 H 9.980156 7.909663 7.018545 4.186002 0.000000 36 H 8.631224 6.871822 4.861301 3.973704 5.112438 37 H 6.624401 9.746571 9.767506 4.957655 7.475120 38 H 4.586958 11.773163 11.262498 6.851175 8.501453 39 H 2.673585 14.054972 13.153440 9.021870 9.904547 40 H 2.673909 13.227816 11.204126 8.587579 8.001099 41 H 4.600791 10.747716 8.889113 6.239892 6.156538 42 H 11.051678 5.193965 2.567906 4.797552 6.237050 43 H 11.325513 4.806536 3.519911 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612578 2.250468 0.000000 39 H 8.327242 4.698240 2.460647 0.000000 40 H 6.549891 6.332847 4.958746 4.300927 0.000000 41 H 4.134301 4.786156 4.295676 4.958125 2.483391 42 H 2.487270 7.485553 8.830642 10.684854 8.928086 43 H 3.236239 6.968633 8.521885 10.577439 9.502967 41 42 43 41 H 0.000000 42 H 6.577442 0.000000 43 H 7.124305 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270214 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7335442187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000063 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2826. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2383 1827. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000114 -0.000000249 -0.000000958 2 9 -0.000000242 0.000001124 0.000000392 3 9 -0.000000417 0.000001406 0.000000796 4 8 0.000000098 0.000000907 -0.000000883 5 1 -0.000000118 0.000001377 -0.000000981 6 7 -0.000000300 0.000002853 -0.000000455 7 7 -0.000000231 0.000002040 -0.000000764 8 7 -0.000000275 0.000001740 -0.000000511 9 7 0.000000070 -0.000000659 0.000000038 10 7 0.000000476 -0.000003761 0.000000977 11 6 -0.000000260 0.000002711 -0.000000539 12 6 -0.000000415 0.000002017 -0.000000185 13 6 -0.000000187 0.000001152 -0.000000328 14 6 -0.000000225 0.000000726 -0.000000355 15 6 -0.000000009 0.000001032 0.000000173 16 6 -0.000000236 0.000000973 0.000000028 17 6 -0.000000166 0.000000982 0.000000465 18 6 -0.000000274 0.000001139 0.000001056 19 6 -0.000000360 0.000001102 0.000001179 20 6 -0.000000289 0.000001033 0.000000684 21 6 -0.000000019 0.000000329 -0.000000098 22 6 0.000000085 -0.000000227 -0.000000274 23 6 0.000000285 -0.000000844 -0.000000845 24 6 0.000000244 -0.000001079 -0.000000230 25 6 0.000000288 -0.000001650 -0.000000056 26 6 0.000000422 -0.000002131 -0.000000383 27 6 0.000000428 -0.000002611 -0.000000002 28 6 0.000000385 -0.000002791 0.000000453 29 6 0.000000262 -0.000002311 0.000000788 30 6 0.000000186 -0.000001845 0.000000500 31 6 0.000000463 -0.000003423 0.000000731 32 1 -0.000000324 0.000002905 -0.000000964 33 1 -0.000000389 0.000002119 0.000000259 34 1 -0.000000094 0.000000869 -0.000000403 35 1 -0.000000318 0.000000826 0.000001404 36 1 -0.000000091 0.000000158 0.000000249 37 1 0.000000322 -0.000001125 -0.000001089 38 1 0.000000469 -0.000002061 -0.000000758 39 1 0.000000564 -0.000003018 -0.000000305 40 1 0.000000206 -0.000002426 0.000001204 41 1 0.000000119 -0.000001435 0.000000733 42 1 -0.000000226 0.000001079 0.000000014 43 1 -0.000000023 0.000001046 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 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 0.000000221 RMS 0.000000047 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 119 121 175 DE= -5.46D-12 DEPred=-1.54D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00230 0.00392 0.00644 0.00851 Eigenvalues --- 0.01153 0.01547 0.01627 0.01707 0.01792 Eigenvalues --- 0.01823 0.01918 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02197 Eigenvalues --- 0.02206 0.02216 0.02254 0.02272 0.02360 Eigenvalues --- 0.02499 0.02574 0.02581 0.02623 0.03040 Eigenvalues --- 0.03169 0.03615 0.04879 0.05336 0.05713 Eigenvalues --- 0.05977 0.06106 0.06799 0.07110 0.07497 Eigenvalues --- 0.07875 0.08166 0.09171 0.10548 0.12306 Eigenvalues --- 0.12993 0.14383 0.15504 0.15869 0.15934 Eigenvalues --- 0.15984 0.16001 0.16007 0.16041 0.16107 Eigenvalues --- 0.16485 0.17069 0.18397 0.19447 0.21185 Eigenvalues --- 0.22005 0.22221 0.22913 0.23178 0.23868 Eigenvalues --- 0.24036 0.24347 0.24429 0.24794 0.24987 Eigenvalues --- 0.25393 0.25654 0.26047 0.27696 0.28795 Eigenvalues --- 0.29668 0.30689 0.31394 0.32052 0.32597 Eigenvalues --- 0.33312 0.34254 0.34374 0.34721 0.34916 Eigenvalues --- 0.35122 0.35263 0.35329 0.35363 0.35420 Eigenvalues --- 0.35453 0.35542 0.35614 0.35823 0.35982 Eigenvalues --- 0.36136 0.38028 0.39214 0.40270 0.42367 Eigenvalues --- 0.42536 0.44859 0.45645 0.46110 0.46381 Eigenvalues --- 0.46922 0.47889 0.48562 0.49259 0.50382 Eigenvalues --- 0.50703 0.51741 0.52080 0.52169 0.53914 Eigenvalues --- 0.55241 0.55548 0.56951 0.59215 0.60963 Eigenvalues --- 0.64312 0.69388 1.30097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.83900804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32252 0.67748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 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0.00000 0.00000 2.64564 D73 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12653 -0.00000 -0.00000 -0.00001 -0.00001 -0.12654 D76 3.00204 -0.00000 -0.00000 -0.00001 -0.00001 3.00203 D77 1.19190 0.00000 -0.00000 -0.00000 -0.00001 1.19190 D78 -1.96271 0.00000 -0.00000 -0.00001 -0.00001 -1.96272 D79 -2.74183 0.00000 -0.00000 -0.00000 -0.00001 -2.74183 D80 0.38675 0.00000 -0.00000 -0.00001 -0.00001 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 -0.00000 0.00000 -0.00000 -3.13931 D83 -3.12684 0.00000 0.00001 -0.00000 0.00001 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00001 0.00698 D85 -3.01783 0.00000 0.00006 0.00000 0.00006 -3.01777 D86 0.12467 0.00000 0.00006 0.00000 0.00006 0.12472 D87 0.13187 0.00000 0.00006 0.00000 0.00006 0.13193 D88 -3.00882 0.00000 0.00006 0.00000 0.00006 -3.00876 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00001 0.00000 0.00001 0.01695 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12555 0.00000 0.00001 0.00000 0.00001 -3.12554 D93 3.13508 0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00001 -0.00000 -0.00001 3.12912 D100 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.465598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612521 5.315351 7.281436 2 9 0 -1.115673 7.945774 3.831387 3 9 0 3.888846 9.618389 3.864481 4 8 0 3.105108 5.629125 4.901138 5 1 0 3.257157 5.388173 3.965632 6 7 0 5.277044 7.434530 0.956556 7 7 0 4.369507 6.034447 2.467806 8 7 0 4.958076 7.079236 3.088877 9 7 0 2.047216 7.544764 8.477738 10 7 0 -0.367769 9.397653 15.460548 11 6 0 4.583833 6.294001 1.190467 12 6 0 5.490516 7.902984 2.173885 13 6 0 4.934252 7.174478 4.540268 14 6 0 3.530669 6.931664 5.060429 15 6 0 2.415903 8.011401 4.920378 16 6 0 1.057803 7.521372 4.582114 17 6 0 0.114234 8.377762 4.147398 18 6 0 0.348394 9.808763 4.259113 19 6 0 1.637486 10.186829 4.203015 20 6 0 2.661767 9.350700 4.358443 21 6 0 3.062564 7.583971 6.292788 22 6 0 2.279415 6.924839 7.358520 23 6 0 0.980537 5.534054 8.859942 24 6 0 1.311192 6.769193 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332401 6.522230 11.641471 27 6 0 -0.010196 7.052500 12.874991 28 6 0 0.268334 8.396474 13.151348 29 6 0 0.890109 9.200402 12.190025 30 6 0 1.227023 8.659675 10.958165 31 6 0 -0.084022 8.951167 14.430545 32 1 0 4.227287 5.638195 0.409534 33 1 0 6.007547 8.813882 2.438659 34 1 0 0.825974 6.470170 4.700515 35 1 0 -0.477052 10.446086 4.570795 36 1 0 3.689897 8.376075 6.689434 37 1 0 0.405228 4.750888 9.331435 38 1 0 0.122449 5.476889 11.442745 39 1 0 -0.487446 6.433553 13.626231 40 1 0 1.104065 10.240016 12.411361 41 1 0 1.708303 9.272538 10.205433 42 1 0 5.317384 8.152130 4.821913 43 1 0 5.576977 6.395830 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610766 7.028005 3.892603 4.851445 4.161977 7 N 5.593667 5.966550 3.876387 2.772020 1.974455 8 N 5.646377 6.180019 2.862186 2.969949 2.553726 9 N 2.567173 5.635003 5.382719 4.192955 5.145284 10 N 9.353321 11.743283 12.354605 11.737283 12.702328 11 C 6.847361 6.495166 4.322605 4.049415 3.206576 12 C 6.915329 6.811086 2.892416 4.277677 3.810844 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915574 16 C 3.529955 2.338313 3.595453 2.806035 3.125340 17 C 4.630920 1.341323 3.983327 4.131399 4.341503 18 C 5.560863 2.407732 3.567461 5.047875 5.299872 19 C 5.762690 3.569359 2.346561 4.838797 5.070186 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000960 4.696146 2.898167 3.850846 23 C 1.714327 5.957923 7.077760 4.493882 5.399866 24 C 2.543478 6.139330 6.694448 4.927459 5.886307 25 C 3.989183 7.168901 7.759405 6.383228 7.345737 26 C 4.701613 8.069746 9.094838 7.342862 8.292092 27 C 6.077726 9.154604 10.147689 8.678332 9.634431 28 C 6.764320 9.432936 10.042265 9.152676 10.117328 29 C 6.301567 8.687007 8.858997 8.413567 9.368920 30 C 4.985123 7.535837 7.637067 7.028443 7.982462 31 C 8.197999 10.696601 11.307988 10.583767 11.548715 32 H 7.359637 6.751386 5.281396 4.629673 3.694522 33 H 7.416769 7.309827 2.677516 4.962925 4.650997 34 H 2.934862 2.588973 4.471177 2.437634 2.760692 35 H 6.167522 2.684422 4.499447 6.011996 6.316092 36 H 3.746196 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261956 6.109948 38 H 4.422997 8.096981 9.421670 7.191110 8.108113 39 H 6.776183 9.930783 11.161849 9.469995 10.413551 40 H 7.129304 9.154601 9.010581 9.037031 9.975296 41 H 4.921205 7.096732 6.714317 6.584912 7.511482 42 H 5.274711 6.512138 2.259936 3.356486 3.552072 43 H 4.719451 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617656 6.142446 0.000000 10 N 15.687050 14.232508 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896504 12.341250 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922478 3.706754 3.268939 3.606729 10.989346 16 C 5.563650 4.201027 4.199686 4.019375 11.130724 17 C 6.142130 5.139990 5.125372 4.814785 11.369251 18 C 6.390262 5.798585 5.483515 5.080205 11.231832 19 C 5.600091 5.264709 4.682387 5.041988 11.461933 20 C 4.699384 4.181916 3.470501 4.539567 11.508129 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392621 5.042708 1.300335 8.874979 23 C 9.194308 7.252235 7.177297 2.307994 7.766165 24 C 9.303933 7.563775 7.249465 1.377726 6.863549 25 C 10.631860 8.976232 8.576403 2.459623 5.388564 26 C 11.808861 10.034555 9.739301 3.741039 4.831527 27 C 13.044153 11.337007 10.975083 4.879662 3.508947 28 C 13.218376 11.684899 11.179540 5.072718 2.596034 29 C 12.188286 10.800511 10.192085 4.226241 3.509628 30 C 10.859827 9.426199 8.851228 2.840469 4.833159 31 C 14.580453 13.093827 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179650 33 H 2.152411 3.226342 2.129124 7.332486 14.510515 34 H 5.895697 4.210875 4.476896 4.112614 11.214878 35 H 7.432483 6.882895 6.562954 5.482135 10.940653 36 H 6.022577 4.875166 4.031635 2.566614 9.718061 37 H 10.053612 8.029472 8.069643 3.351218 7.730200 38 H 11.847463 9.944743 9.784575 4.095376 5.635197 39 H 13.955356 12.176195 11.878823 5.845193 3.487826 40 H 12.509878 11.279371 10.571311 4.860793 3.489042 41 H 10.082455 8.799893 8.125082 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126535 43 H 4.146898 2.792818 2.085987 5.114044 12.434290 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643448 4.124102 2.680859 1.558252 0.000000 16 C 5.044065 5.059065 3.892164 2.586815 1.482898 17 C 5.750027 5.746702 4.983454 3.820583 2.455483 18 C 6.301514 5.866991 5.296093 4.364250 2.818222 19 C 5.736769 4.917230 4.478466 3.862046 2.419304 20 C 4.803521 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378532 6.032533 4.829448 4.728080 25 C 10.201200 9.648700 7.309966 6.184378 5.971423 26 C 11.284957 10.869582 8.487022 7.328483 7.192476 27 C 12.578097 12.062123 9.691751 8.580192 8.371459 28 C 12.888235 12.166323 9.869892 8.845986 8.515234 29 C 11.961649 11.098202 8.886970 7.934158 7.522602 30 C 10.595873 9.793545 7.559018 6.563238 6.187776 31 C 14.288075 13.505550 11.231976 10.244192 9.878061 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145190 5.494977 4.171292 2.767290 2.225221 35 H 7.367427 6.915519 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210746 10.982434 8.583673 7.380128 7.363760 39 H 13.430769 13.001980 10.606531 9.474509 9.311870 40 H 12.393073 11.380183 9.274802 8.418420 7.924801 41 H 9.920180 8.982571 6.848554 5.939004 5.479323 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091378 4.136460 4.653191 4.583652 3.877042 23 C 4.717544 5.571825 6.311923 6.615653 6.136515 24 C 4.830127 5.572406 6.004023 6.184090 5.776656 25 C 6.089654 6.658286 6.901672 7.105769 6.845821 26 C 7.166521 7.723453 8.080889 8.394234 8.152833 27 C 8.374501 8.828515 9.053117 9.367072 9.216979 28 C 8.649904 9.005288 9.004044 9.227817 9.162655 29 C 7.792790 8.121735 7.972636 8.082323 8.030880 30 C 6.479074 6.906832 6.853444 6.937776 6.789134 31 C 10.016970 10.301030 10.216677 10.444751 10.447307 32 H 5.567980 6.196294 6.874496 6.464336 5.641580 33 H 5.546615 6.151514 6.027425 4.908703 3.894610 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536920 6.333493 7.163363 7.574206 7.140090 38 H 7.219631 7.850938 8.391708 8.768841 8.464153 39 H 9.239437 9.694857 9.991675 10.363369 10.213676 40 H 8.287959 8.528824 8.198546 8.225831 8.250261 41 H 5.925492 6.327833 6.123366 6.072064 5.924736 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127582 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305180 7.330625 9.053266 9.468557 10.898853 33 H 5.003990 6.455422 8.789822 8.599760 9.773836 34 H 2.962806 3.063365 4.266267 4.680895 6.028088 35 H 4.866810 5.269602 6.682021 6.286930 6.999394 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896940 4.634909 3.406481 41 H 4.471473 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199573 7.344298 43 H 3.083856 4.111747 6.089264 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920908 13.241757 13.624802 12.751707 11.375612 33 H 11.052181 12.175086 12.160366 11.019379 9.770321 34 H 6.958677 8.237739 8.685516 7.971891 6.641759 35 H 8.126889 8.982987 8.853384 7.840506 6.847893 36 H 6.263560 7.328277 7.311897 6.226944 4.936420 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603081 9.718249 9.743311 8.659602 7.392040 43 H 8.494883 9.710516 9.964023 9.061181 7.747552 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082506 5.538378 6.120268 0.000000 35 H 9.980177 7.909659 7.018554 4.186002 0.000000 36 H 8.631222 6.871821 4.861303 3.973704 5.112439 37 H 6.624398 9.746576 9.767509 4.957658 7.475118 38 H 4.586958 11.773167 11.262481 6.851221 8.501531 39 H 2.673584 14.054977 13.153428 9.021908 9.904618 40 H 2.673909 13.227816 11.204141 8.587561 8.001054 41 H 4.600791 10.747714 8.889131 6.239863 6.156471 42 H 11.051673 5.193964 2.567905 4.797550 6.237048 43 H 11.325506 4.806538 3.519906 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250484 0.000000 39 H 8.327228 4.698245 2.460648 0.000000 40 H 6.549904 6.332838 4.958746 4.300927 0.000000 41 H 4.134321 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830611 10.684829 8.928104 43 H 3.236238 6.968636 8.521841 10.577404 9.502991 41 42 43 41 H 0.000000 42 H 6.577467 0.000000 43 H 7.124339 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332412458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000050 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3403. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1681 203. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3403. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2426 1977. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000150 -0.000000200 -0.000000922 2 9 -0.000000221 0.000001130 0.000000374 3 9 -0.000000314 0.000001413 0.000000754 4 8 -0.000000027 0.000000915 -0.000000896 5 1 -0.000000080 0.000001312 -0.000001038 6 7 -0.000000439 0.000002703 -0.000000303 7 7 -0.000000205 0.000002041 -0.000000831 8 7 -0.000000254 0.000001780 -0.000000367 9 7 0.000000100 -0.000000652 -0.000000036 10 7 0.000000497 -0.000003806 0.000000927 11 6 -0.000000321 0.000002578 -0.000000742 12 6 -0.000000325 0.000002220 -0.000000085 13 6 -0.000000131 0.000001163 -0.000000357 14 6 -0.000000079 0.000000909 -0.000000368 15 6 -0.000000166 0.000000846 0.000000168 16 6 -0.000000162 0.000000948 0.000000041 17 6 -0.000000242 0.000001100 0.000000473 18 6 -0.000000283 0.000001014 0.000001108 19 6 -0.000000398 0.000001128 0.000001140 20 6 -0.000000281 0.000001102 0.000000702 21 6 -0.000000050 0.000000315 -0.000000061 22 6 0.000000097 -0.000000178 -0.000000277 23 6 0.000000251 -0.000000925 -0.000000799 24 6 0.000000222 -0.000001104 -0.000000296 25 6 0.000000270 -0.000001683 -0.000000016 26 6 0.000000388 -0.000002144 -0.000000327 27 6 0.000000441 -0.000002703 -0.000000097 28 6 0.000000391 -0.000002766 0.000000473 29 6 0.000000285 -0.000002321 0.000000772 30 6 0.000000228 -0.000001774 0.000000510 31 6 0.000000435 -0.000003340 0.000000791 32 1 -0.000000335 0.000002900 -0.000000977 33 1 -0.000000379 0.000002153 0.000000259 34 1 -0.000000095 0.000000850 -0.000000380 35 1 -0.000000315 0.000000848 0.000001395 36 1 -0.000000068 0.000000176 0.000000226 37 1 0.000000330 -0.000001130 -0.000001094 38 1 0.000000428 -0.000002045 -0.000000765 39 1 0.000000522 -0.000003027 -0.000000308 40 1 0.000000242 -0.000002411 0.000001213 41 1 0.000000143 -0.000001439 0.000000756 42 1 -0.000000182 0.000001065 0.000000017 43 1 -0.000000067 0.000001038 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003806 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 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 119 121 176 DE= -5.46D-11 DEPred=-2.47D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00059 0.00230 0.00384 0.00642 0.00851 Eigenvalues --- 0.01130 0.01545 0.01625 0.01706 0.01771 Eigenvalues --- 0.01823 0.01916 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02186 0.02193 Eigenvalues --- 0.02205 0.02206 0.02253 0.02272 0.02359 Eigenvalues --- 0.02499 0.02571 0.02575 0.02622 0.02999 Eigenvalues --- 0.03146 0.03612 0.04860 0.05315 0.05705 Eigenvalues --- 0.05977 0.06110 0.06799 0.07099 0.07497 Eigenvalues --- 0.07875 0.08166 0.09169 0.10537 0.12280 Eigenvalues --- 0.12991 0.14385 0.15503 0.15864 0.15925 Eigenvalues --- 0.15981 0.16000 0.16006 0.16038 0.16100 Eigenvalues --- 0.16485 0.17018 0.18397 0.19383 0.21182 Eigenvalues --- 0.22005 0.22208 0.22898 0.23184 0.23859 Eigenvalues --- 0.24037 0.24347 0.24410 0.24793 0.24987 Eigenvalues --- 0.25388 0.25608 0.26025 0.27643 0.28730 Eigenvalues --- 0.29582 0.30669 0.31309 0.31948 0.32598 Eigenvalues --- 0.33285 0.34131 0.34364 0.34721 0.34891 Eigenvalues --- 0.35121 0.35232 0.35327 0.35362 0.35419 Eigenvalues --- 0.35453 0.35541 0.35607 0.35824 0.35982 Eigenvalues --- 0.36128 0.37892 0.39172 0.40269 0.42368 Eigenvalues --- 0.42535 0.44698 0.45645 0.46109 0.46373 Eigenvalues --- 0.46943 0.47689 0.48545 0.49034 0.50321 Eigenvalues --- 0.50673 0.51673 0.52045 0.52154 0.53951 Eigenvalues --- 0.55131 0.55537 0.56925 0.59088 0.60998 Eigenvalues --- 0.64312 0.69535 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.02786020D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74134 0.25866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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D54 3.07447 0.00000 -0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 -0.00000 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-3.13357 D90 0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.528458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612525 5.315350 7.281438 2 9 0 -1.115674 7.945766 3.831388 3 9 0 3.888842 9.618390 3.864480 4 8 0 3.105111 5.629126 4.901139 5 1 0 3.257161 5.388173 3.965632 6 7 0 5.277041 7.434532 0.956555 7 7 0 4.369510 6.034447 2.467807 8 7 0 4.958076 7.079238 3.088877 9 7 0 2.047216 7.544764 8.477738 10 7 0 -0.367768 9.397655 15.460548 11 6 0 4.583835 6.294001 1.190468 12 6 0 5.490513 7.902988 2.173884 13 6 0 4.934252 7.174481 4.540268 14 6 0 3.530670 6.931665 5.060430 15 6 0 2.415902 8.011400 4.920377 16 6 0 1.057803 7.521369 4.582114 17 6 0 0.114232 8.377757 4.147398 18 6 0 0.348389 9.808758 4.259113 19 6 0 1.637481 10.186826 4.203015 20 6 0 2.661764 9.350699 4.358442 21 6 0 3.062564 7.583972 6.292788 22 6 0 2.279417 6.924839 7.358521 23 6 0 0.980541 5.534053 8.859944 24 6 0 1.311193 6.769193 9.346581 25 6 0 0.950142 7.317847 10.667414 26 6 0 0.332386 6.522234 11.641465 27 6 0 -0.010211 7.052505 12.874985 28 6 0 0.268335 8.396475 13.151348 29 6 0 0.890125 9.200399 12.190031 30 6 0 1.227038 8.659671 10.958171 31 6 0 -0.084021 8.951169 14.430545 32 1 0 4.227290 5.638193 0.409535 33 1 0 6.007540 8.813888 2.438657 34 1 0 0.825976 6.470166 4.700516 35 1 0 -0.477057 10.446079 4.570795 36 1 0 3.689895 8.376077 6.689434 37 1 0 0.405235 4.750885 9.331437 38 1 0 0.122420 5.476898 11.442735 39 1 0 -0.487473 6.433562 13.626220 40 1 0 1.104092 10.240009 12.411371 41 1 0 1.708329 9.272531 10.205443 42 1 0 5.317382 8.152135 4.821911 43 1 0 5.576980 6.395835 4.960043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067642 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892603 4.851444 4.161977 7 N 5.593667 5.966552 3.876389 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553726 9 N 2.567173 5.635002 5.382718 4.192955 5.145284 10 N 9.353321 11.743284 12.354604 11.737284 12.702328 11 C 6.847361 6.495167 4.322606 4.049415 3.206576 12 C 6.915329 6.811084 2.892416 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962613 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915574 16 C 3.529955 2.338313 3.595453 2.806035 3.125340 17 C 4.630920 1.341323 3.983327 4.131399 4.341503 18 C 5.560863 2.407732 3.567461 5.047875 5.299873 19 C 5.762690 3.569359 2.346562 4.838797 5.070186 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000960 4.696146 2.898167 3.850846 23 C 1.714327 5.957923 7.077760 4.493882 5.399867 24 C 2.543478 6.139330 6.694447 4.927459 5.886308 25 C 3.989183 7.168900 7.759405 6.383228 7.345737 26 C 4.701613 8.069735 9.094837 7.342864 8.292093 27 C 6.077726 9.154595 10.147688 8.678333 9.634432 28 C 6.764320 9.432936 10.042264 9.152676 10.117329 29 C 6.301568 8.687016 8.858996 8.413567 9.368919 30 C 4.985123 7.535848 7.637067 7.028443 7.982462 31 C 8.197999 10.696601 11.307986 10.583767 11.548716 32 H 7.359638 6.751388 5.281398 4.629673 3.694521 33 H 7.416768 7.309824 2.677514 4.962925 4.650996 34 H 2.934863 2.588974 4.471177 2.437634 2.760693 35 H 6.167522 2.684422 4.499447 6.011996 6.316092 36 H 3.746196 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.096962 9.421668 7.191113 8.108115 39 H 6.776183 9.930767 11.161847 9.469996 10.413553 40 H 7.129304 9.154617 9.010581 9.037030 9.975295 41 H 4.921206 7.096751 6.714318 6.584910 7.511481 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719451 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142446 0.000000 10 N 15.687050 14.232508 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896505 12.341249 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922477 3.706755 3.268940 3.606729 10.989345 16 C 5.563649 4.201028 4.199686 4.019374 11.130724 17 C 6.142129 5.139992 5.125372 4.814784 11.369251 18 C 6.390262 5.798587 5.483515 5.080204 11.231831 19 C 5.600091 5.264711 4.682388 5.041987 11.461931 20 C 4.699384 4.181917 3.470502 4.539567 11.508128 21 C 5.779414 4.328928 3.756696 2.409663 9.955121 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766166 24 C 9.303933 7.563775 7.249465 1.377726 6.863549 25 C 10.631860 8.976233 8.576403 2.459623 5.388564 26 C 11.808861 10.034556 9.739303 3.741040 4.831527 27 C 13.044154 11.337008 10.975085 4.879662 3.508947 28 C 13.218375 11.684900 11.179540 5.072718 2.596034 29 C 12.188285 10.800510 10.192082 4.226240 3.509628 30 C 10.859825 9.426199 8.851226 2.840468 4.833159 31 C 14.580452 13.093828 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895696 4.210876 4.476896 4.112614 11.214879 35 H 7.432482 6.882897 6.562954 5.482134 10.940652 36 H 6.022577 4.875166 4.031635 2.566614 9.718060 37 H 10.053611 8.029472 8.069643 3.351218 7.730201 38 H 11.847464 9.944746 9.784580 4.095378 5.635197 39 H 13.955357 12.176197 11.878826 5.845194 3.487826 40 H 12.509876 11.279369 10.571308 4.860791 3.489042 41 H 10.082454 8.799891 8.125078 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126534 43 H 4.146898 2.792817 2.085987 5.114044 12.434289 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643449 4.124102 2.680859 1.558252 0.000000 16 C 5.044066 5.059064 3.892164 2.586815 1.482898 17 C 5.750028 5.746700 4.983454 3.820583 2.455483 18 C 6.301516 5.866990 5.296093 4.364250 2.818222 19 C 5.736770 4.917229 4.478466 3.862046 2.419303 20 C 4.803523 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378532 6.032534 4.829448 4.728080 25 C 10.201201 9.648700 7.309966 6.184378 5.971423 26 C 11.284957 10.869584 8.487026 7.328485 7.192473 27 C 12.578097 12.062124 9.691754 8.580193 8.371456 28 C 12.888235 12.166322 9.869891 8.845986 8.515234 29 C 11.961648 11.098200 8.886967 7.934157 7.522604 30 C 10.595872 9.793543 7.559015 6.563237 6.187779 31 C 14.288075 13.505549 11.231975 10.244191 9.878060 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068334 4.438782 34 H 5.145190 5.494976 4.171292 2.767290 2.225221 35 H 7.367428 6.915518 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210748 10.982438 8.583680 7.380131 7.363756 39 H 13.430770 13.001982 10.606536 9.474511 9.311867 40 H 12.393073 11.380180 9.274796 8.418417 7.924804 41 H 9.920179 8.982567 6.848547 5.939002 5.479327 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091378 4.136460 4.653190 4.583651 3.877042 23 C 4.717544 5.571824 6.311922 6.615653 6.136515 24 C 4.830126 5.572405 6.004022 6.184089 5.776655 25 C 6.089654 6.658285 6.901671 7.105767 6.845820 26 C 7.166515 7.723444 8.080879 8.394227 8.152830 27 C 8.374496 8.828507 9.053108 9.367066 9.216976 28 C 8.649904 9.005288 9.004043 9.227816 9.162655 29 C 7.792795 8.121742 7.972643 8.082327 8.030882 30 C 6.479080 6.906840 6.853452 6.937781 6.789137 31 C 10.016970 10.301030 10.216676 10.444750 10.447307 32 H 5.567982 6.196295 6.874499 6.464338 5.641582 33 H 5.546613 6.151511 6.027422 4.908700 3.894607 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536921 6.333493 7.163363 7.574206 7.140090 38 H 7.219620 7.850923 8.391692 8.768830 8.464148 39 H 9.239430 9.694845 9.991662 10.363360 10.213672 40 H 8.287967 8.528836 8.198559 8.225840 8.250265 41 H 5.925503 6.327849 6.123383 6.072076 5.924742 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518315 4.953761 3.764740 2.421976 30 C 5.127580 4.132145 3.772640 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898854 33 H 5.003989 6.455422 8.789822 8.599760 9.773835 34 H 2.962806 3.063365 4.266267 4.680895 6.028088 35 H 4.866809 5.269601 6.682020 6.286928 6.999392 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840452 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951776 6.156544 5.896941 4.634909 3.406481 41 H 4.471471 3.734001 4.039339 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199574 7.344299 43 H 3.083856 4.111747 6.089265 6.130094 7.404851 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241757 13.624803 12.751708 11.375612 33 H 11.052182 12.175087 12.160365 11.019375 9.770318 34 H 6.958672 8.237734 8.685516 7.971896 6.641764 35 H 8.126877 8.982976 8.853383 7.840514 6.847903 36 H 6.263563 7.328279 7.311897 6.226941 4.936417 37 H 2.911910 4.245796 5.282120 5.310824 4.312799 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603085 9.718252 9.743310 8.659599 7.392035 43 H 8.494889 9.710521 9.964023 9.061176 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082507 5.538378 6.120266 0.000000 35 H 9.980176 7.909661 7.018552 4.186002 0.000000 36 H 8.631221 6.871821 4.861302 3.973705 5.112439 37 H 6.624399 9.746576 9.767509 4.957658 7.475118 38 H 4.586958 11.773167 11.262485 6.851211 8.501512 39 H 2.673584 14.054977 13.153430 9.021900 9.904602 40 H 2.673909 13.227816 11.204135 8.587569 8.001071 41 H 4.600791 10.747715 8.889125 6.239873 6.156492 42 H 11.051672 5.193964 2.567905 4.797550 6.237048 43 H 11.325505 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612563 2.250480 0.000000 39 H 8.327231 4.698244 2.460647 0.000000 40 H 6.549899 6.332841 4.958746 4.300927 0.000000 41 H 4.134314 4.786149 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830619 10.684835 8.928097 43 H 3.236238 6.968636 8.521852 10.577412 9.502983 41 42 43 41 H 0.000000 42 H 6.577459 0.000000 43 H 7.124328 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332202830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000011 -0.000008 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3002 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 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 0.000000156 -0.000000197 -0.000000973 2 9 -0.000000251 0.000001124 0.000000375 3 9 -0.000000364 0.000001382 0.000000751 4 8 -0.000000025 0.000000894 -0.000000925 5 1 -0.000000084 0.000001334 -0.000000981 6 7 -0.000000385 0.000002742 -0.000000237 7 7 -0.000000257 0.000001980 -0.000000817 8 7 -0.000000225 0.000001838 -0.000000450 9 7 0.000000106 -0.000000701 0.000000072 10 7 0.000000489 -0.000003801 0.000000955 11 6 -0.000000326 0.000002591 -0.000000724 12 6 -0.000000325 0.000002230 -0.000000123 13 6 -0.000000142 0.000001173 -0.000000343 14 6 -0.000000097 0.000000874 -0.000000390 15 6 -0.000000167 0.000000894 0.000000140 16 6 -0.000000136 0.000000922 0.000000062 17 6 -0.000000250 0.000001032 0.000000492 18 6 -0.000000329 0.000001055 0.000001045 19 6 -0.000000270 0.000001117 0.000001146 20 6 -0.000000264 0.000001127 0.000000739 21 6 -0.000000053 0.000000309 -0.000000071 22 6 0.000000072 -0.000000204 -0.000000325 23 6 0.000000269 -0.000000857 -0.000000777 24 6 0.000000202 -0.000001064 -0.000000269 25 6 0.000000284 -0.000001673 -0.000000045 26 6 0.000000442 -0.000002110 -0.000000386 27 6 0.000000445 -0.000002785 -0.000000077 28 6 0.000000398 -0.000002808 0.000000416 29 6 0.000000306 -0.000002262 0.000000675 30 6 0.000000192 -0.000001846 0.000000498 31 6 0.000000410 -0.000003293 0.000000876 32 1 -0.000000346 0.000002899 -0.000000971 33 1 -0.000000387 0.000002111 0.000000257 34 1 -0.000000089 0.000000873 -0.000000386 35 1 -0.000000341 0.000000855 0.000001417 36 1 -0.000000058 0.000000185 0.000000230 37 1 0.000000329 -0.000001136 -0.000001099 38 1 0.000000460 -0.000002056 -0.000000740 39 1 0.000000554 -0.000003031 -0.000000279 40 1 0.000000200 -0.000002393 0.000001214 41 1 0.000000097 -0.000001427 0.000000760 42 1 -0.000000176 0.000001075 0.000000019 43 1 -0.000000066 0.000001028 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000037 Search for a local minimum. Step number 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 119 121 177 DE= -1.36D-12 DEPred=-2.53D-12 R= 5.40D-01 Trust test= 5.40D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00230 0.00391 0.00643 0.00851 Eigenvalues --- 0.01175 0.01548 0.01629 0.01708 0.01808 Eigenvalues --- 0.01823 0.01918 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02226 0.02255 0.02273 0.02360 Eigenvalues --- 0.02499 0.02574 0.02592 0.02623 0.03056 Eigenvalues --- 0.03202 0.03622 0.04883 0.05343 0.05717 Eigenvalues --- 0.05973 0.06107 0.06800 0.07109 0.07495 Eigenvalues --- 0.07875 0.08153 0.09171 0.10563 0.12322 Eigenvalues --- 0.12993 0.14387 0.15503 0.15874 0.15941 Eigenvalues --- 0.15988 0.16002 0.16007 0.16047 0.16117 Eigenvalues --- 0.16485 0.17124 0.18397 0.19491 0.21189 Eigenvalues --- 0.22005 0.22229 0.22927 0.23174 0.23881 Eigenvalues --- 0.24036 0.24347 0.24455 0.24794 0.24987 Eigenvalues --- 0.25394 0.25683 0.26060 0.27720 0.28828 Eigenvalues --- 0.29729 0.30687 0.31383 0.32131 0.32597 Eigenvalues --- 0.33329 0.34213 0.34393 0.34719 0.34941 Eigenvalues --- 0.35124 0.35271 0.35330 0.35362 0.35421 Eigenvalues --- 0.35453 0.35550 0.35604 0.35821 0.35981 Eigenvalues --- 0.36140 0.37896 0.39405 0.40291 0.42372 Eigenvalues --- 0.42534 0.44795 0.45641 0.46092 0.46376 Eigenvalues --- 0.46920 0.47996 0.48544 0.49427 0.50392 Eigenvalues --- 0.50813 0.51812 0.52112 0.52287 0.54080 Eigenvalues --- 0.55397 0.55614 0.56954 0.59401 0.60902 Eigenvalues --- 0.64312 0.68959 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.74775881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21128 0.78872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 1.79462 0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 -0.00000 -0.00000 -0.00000 -0.12654 D76 3.00203 -0.00000 -0.00000 -0.00000 -0.00000 3.00203 D77 1.19190 0.00000 -0.00000 -0.00000 -0.00000 1.19190 D78 -1.96272 0.00000 -0.00000 -0.00000 -0.00000 -1.96272 D79 -2.74183 0.00000 -0.00000 -0.00000 -0.00000 -2.74183 D80 0.38674 0.00000 -0.00000 -0.00000 -0.00000 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01778 0.00000 0.00001 0.00000 0.00001 -3.01777 D86 0.12471 0.00000 0.00001 0.00000 0.00001 0.12472 D87 0.13191 0.00000 0.00001 0.00000 0.00001 0.13193 D88 -3.00878 0.00000 0.00001 -0.00000 0.00001 -3.00877 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.059656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612521 5.315351 7.281436 2 9 0 -1.115673 7.945772 3.831385 3 9 0 3.888845 9.618389 3.864482 4 8 0 3.105108 5.629125 4.901138 5 1 0 3.257158 5.388173 3.965632 6 7 0 5.277043 7.434531 0.956557 7 7 0 4.369508 6.034446 2.467807 8 7 0 4.958076 7.079236 3.088878 9 7 0 2.047216 7.544764 8.477738 10 7 0 -0.367766 9.397653 15.460549 11 6 0 4.583834 6.294000 1.190468 12 6 0 5.490516 7.902985 2.173885 13 6 0 4.934252 7.174479 4.540269 14 6 0 3.530669 6.931665 5.060430 15 6 0 2.415903 8.011401 4.920377 16 6 0 1.057803 7.521372 4.582113 17 6 0 0.114234 8.377761 4.147396 18 6 0 0.348393 9.808762 4.259111 19 6 0 1.637485 10.186828 4.203014 20 6 0 2.661766 9.350700 4.358442 21 6 0 3.062563 7.583972 6.292788 22 6 0 2.279415 6.924839 7.358520 23 6 0 0.980537 5.534054 8.859942 24 6 0 1.311192 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332398 6.522231 11.641470 27 6 0 -0.010199 7.052501 12.874990 28 6 0 0.268335 8.396474 13.151349 29 6 0 0.890113 9.200401 12.190027 30 6 0 1.227026 8.659674 10.958167 31 6 0 -0.084020 8.951167 14.430546 32 1 0 4.227289 5.638194 0.409535 33 1 0 6.007545 8.813883 2.438659 34 1 0 0.825974 6.470169 4.700515 35 1 0 -0.477053 10.446084 4.570792 36 1 0 3.689895 8.376076 6.689434 37 1 0 0.405229 4.750888 9.331435 38 1 0 0.122442 5.476891 11.442743 39 1 0 -0.487451 6.433555 13.626229 40 1 0 1.104071 10.240014 12.411363 41 1 0 1.708308 9.272537 10.205435 42 1 0 5.317383 8.152131 4.821913 43 1 0 5.576978 6.395831 4.960044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947552 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610765 7.028003 3.892603 4.851445 4.161977 7 N 5.593667 5.966550 3.876388 2.772020 1.974455 8 N 5.646377 6.180018 2.862187 2.969949 2.553726 9 N 2.567173 5.635004 5.382718 4.192955 5.145284 10 N 9.353321 11.743287 12.354605 11.737283 12.702328 11 C 6.847361 6.495166 4.322606 4.049415 3.206576 12 C 6.915329 6.811084 2.892416 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480042 2.915574 16 C 3.529955 2.338313 3.595453 2.806035 3.125340 17 C 4.630920 1.341323 3.983327 4.131399 4.341503 18 C 5.560864 2.407732 3.567461 5.047875 5.299873 19 C 5.762690 3.569359 2.346562 4.838797 5.070186 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898167 3.850846 23 C 1.714327 5.957925 7.077760 4.493882 5.399867 24 C 2.543478 6.139332 6.694447 4.927459 5.886307 25 C 3.989183 7.168903 7.759405 6.383228 7.345737 26 C 4.701613 8.069746 9.094837 7.342863 8.292092 27 C 6.077726 9.154605 10.147689 8.678332 9.634431 28 C 6.764320 9.432939 10.042264 9.152676 10.117328 29 C 6.301567 8.687011 8.858996 8.413567 9.368920 30 C 4.985123 7.535842 7.637067 7.028443 7.982462 31 C 8.197999 10.696605 11.307987 10.583767 11.548716 32 H 7.359638 6.751386 5.281397 4.629673 3.694522 33 H 7.416768 7.309825 2.677515 4.962925 4.650996 34 H 2.934862 2.588973 4.471177 2.437634 2.760692 35 H 6.167522 2.684422 4.499447 6.011996 6.316092 36 H 3.746196 5.607771 3.092455 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109948 38 H 4.422997 8.096980 9.421669 7.191110 8.108113 39 H 6.776183 9.930783 11.161848 9.469995 10.413552 40 H 7.129304 9.154608 9.010581 9.037031 9.975296 41 H 4.921205 7.096738 6.714317 6.584912 7.511482 42 H 5.274712 6.512138 2.259935 3.356485 3.552072 43 H 4.719451 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142445 0.000000 10 N 15.687050 14.232508 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896504 12.341249 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922477 3.706754 3.268939 3.606729 10.989347 16 C 5.563649 4.201027 4.199686 4.019375 11.130726 17 C 6.142129 5.139991 5.125372 4.814786 11.369254 18 C 6.390261 5.798586 5.483515 5.080206 11.231835 19 C 5.600090 5.264710 4.682387 5.041989 11.461934 20 C 4.699384 4.181916 3.470501 4.539567 11.508130 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766166 24 C 9.303933 7.563775 7.249465 1.377726 6.863549 25 C 10.631860 8.976232 8.576403 2.459623 5.388564 26 C 11.808861 10.034555 9.739301 3.741039 4.831527 27 C 13.044153 11.337007 10.975083 4.879662 3.508947 28 C 13.218376 11.684899 11.179540 5.072718 2.596034 29 C 12.188286 10.800511 10.192084 4.226241 3.509628 30 C 10.859826 9.426199 8.851227 2.840469 4.833159 31 C 14.580452 13.093828 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179651 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895696 4.210876 4.476896 4.112615 11.214880 35 H 7.432481 6.882896 6.562954 5.482136 10.940657 36 H 6.022577 4.875166 4.031635 2.566614 9.718061 37 H 10.053611 8.029472 8.069643 3.351218 7.730200 38 H 11.847463 9.944743 9.784576 4.095376 5.635197 39 H 13.955356 12.176195 11.878823 5.845193 3.487826 40 H 12.509877 11.279371 10.571310 4.860792 3.489042 41 H 10.082455 8.799893 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126534 43 H 4.146898 2.792817 2.085987 5.114043 12.434289 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124102 2.680859 1.558252 0.000000 16 C 5.044065 5.059064 3.892164 2.586815 1.482898 17 C 5.750027 5.746700 4.983454 3.820583 2.455483 18 C 6.301514 5.866990 5.296092 4.364250 2.818222 19 C 5.736769 4.917229 4.478466 3.862046 2.419304 20 C 4.803522 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870082 24 C 8.801033 8.378532 6.032533 4.829448 4.728080 25 C 10.201200 9.648700 7.309966 6.184378 5.971424 26 C 11.284957 10.869582 8.487022 7.328483 7.192476 27 C 12.578097 12.062123 9.691751 8.580192 8.371459 28 C 12.888235 12.166322 9.869891 8.845986 8.515235 29 C 11.961649 11.098202 8.886969 7.934158 7.522603 30 C 10.595873 9.793545 7.559017 6.563238 6.187777 31 C 14.288075 13.505550 11.231975 10.244191 9.878061 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145190 5.494976 4.171292 2.767290 2.225221 35 H 7.367426 6.915518 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210746 10.982435 8.583674 7.380129 7.363760 39 H 13.430770 13.001980 10.606531 9.474509 9.311870 40 H 12.393073 11.380182 9.274800 8.418419 7.924802 41 H 9.920180 8.982570 6.848553 5.939004 5.479324 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877043 23 C 4.717544 5.571826 6.311923 6.615654 6.136515 24 C 4.830128 5.572407 6.004024 6.184091 5.776656 25 C 6.089655 6.658287 6.901673 7.105770 6.845821 26 C 7.166521 7.723453 8.080889 8.394234 8.152833 27 C 8.374501 8.828516 9.053117 9.367072 9.216979 28 C 8.649906 9.005291 9.004047 9.227819 9.162656 29 C 7.792792 8.121738 7.972640 8.082325 8.030882 30 C 6.479076 6.906836 6.853448 6.937778 6.789135 31 C 10.016971 10.301033 10.216680 10.444753 10.447308 32 H 5.567981 6.196294 6.874497 6.464336 5.641581 33 H 5.546614 6.151512 6.027423 4.908701 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574207 7.140090 38 H 7.219629 7.850936 8.391706 8.768839 8.464153 39 H 9.239437 9.694856 9.991674 10.363368 10.213676 40 H 8.287962 8.528829 8.198551 8.225835 8.250262 41 H 5.925495 6.327838 6.123371 6.072068 5.924738 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898853 33 H 5.003989 6.455422 8.789822 8.599760 9.773835 34 H 2.962806 3.063366 4.266268 4.680896 6.028089 35 H 4.866810 5.269602 6.682022 6.286931 6.999396 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734002 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199573 7.344298 43 H 3.083856 4.111747 6.089264 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241757 13.624802 12.751708 11.375612 33 H 11.052180 12.175085 12.160365 11.019377 9.770320 34 H 6.958677 8.237739 8.685517 7.971893 6.641761 35 H 8.126889 8.982987 8.853387 7.840511 6.847898 36 H 6.263561 7.328277 7.311897 6.226943 4.936419 37 H 2.911910 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718249 9.743310 8.659601 7.392038 43 H 8.494884 9.710516 9.964022 9.061179 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082508 5.538378 6.120266 0.000000 35 H 9.980181 7.909659 7.018552 4.186002 0.000000 36 H 8.631222 6.871821 4.861302 3.973705 5.112440 37 H 6.624398 9.746576 9.767509 4.957659 7.475119 38 H 4.586959 11.773167 11.262481 6.851219 8.501529 39 H 2.673584 14.054977 13.153428 9.021907 9.904617 40 H 2.673909 13.227816 11.204139 8.587564 8.001061 41 H 4.600791 10.747715 8.889129 6.239866 6.156478 42 H 11.051672 5.193964 2.567905 4.797550 6.237049 43 H 11.325505 4.806537 3.519907 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250483 0.000000 39 H 8.327229 4.698245 2.460648 0.000000 40 H 6.549903 6.332839 4.958746 4.300927 0.000000 41 H 4.134319 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830612 10.684830 8.928102 43 H 3.236238 6.968636 8.521842 10.577405 9.502989 41 42 43 41 H 0.000000 42 H 6.577465 0.000000 43 H 7.124337 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331923495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000010 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2913 867. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3026 2939. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000167 -0.000000187 -0.000000941 2 9 -0.000000234 0.000001125 0.000000382 3 9 -0.000000347 0.000001396 0.000000749 4 8 -0.000000020 0.000000916 -0.000000905 5 1 -0.000000082 0.000001326 -0.000001010 6 7 -0.000000402 0.000002741 -0.000000254 7 7 -0.000000221 0.000002006 -0.000000821 8 7 -0.000000229 0.000001812 -0.000000445 9 7 0.000000103 -0.000000685 0.000000011 10 7 0.000000489 -0.000003797 0.000000963 11 6 -0.000000326 0.000002571 -0.000000720 12 6 -0.000000346 0.000002232 -0.000000098 13 6 -0.000000146 0.000001170 -0.000000358 14 6 -0.000000101 0.000000861 -0.000000382 15 6 -0.000000155 0.000000874 0.000000158 16 6 -0.000000160 0.000000924 0.000000045 17 6 -0.000000247 0.000001063 0.000000483 18 6 -0.000000317 0.000001030 0.000001065 19 6 -0.000000318 0.000001120 0.000001148 20 6 -0.000000264 0.000001133 0.000000726 21 6 -0.000000052 0.000000312 -0.000000066 22 6 0.000000069 -0.000000198 -0.000000310 23 6 0.000000269 -0.000000882 -0.000000793 24 6 0.000000201 -0.000001088 -0.000000285 25 6 0.000000289 -0.000001670 -0.000000045 26 6 0.000000368 -0.000002108 -0.000000331 27 6 0.000000427 -0.000002641 -0.000000077 28 6 0.000000385 -0.000002782 0.000000480 29 6 0.000000288 -0.000002356 0.000000802 30 6 0.000000237 -0.000001800 0.000000543 31 6 0.000000459 -0.000003368 0.000000689 32 1 -0.000000340 0.000002895 -0.000000981 33 1 -0.000000390 0.000002124 0.000000253 34 1 -0.000000088 0.000000869 -0.000000386 35 1 -0.000000329 0.000000851 0.000001414 36 1 -0.000000057 0.000000188 0.000000232 37 1 0.000000329 -0.000001141 -0.000001090 38 1 0.000000415 -0.000002059 -0.000000771 39 1 0.000000517 -0.000003017 -0.000000323 40 1 0.000000249 -0.000002425 0.000001214 41 1 0.000000150 -0.000001440 0.000000760 42 1 -0.000000175 0.000001079 0.000000021 43 1 -0.000000065 0.000001029 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 RMS 0.000001121 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 0.000000028 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 119 121 178 DE= 2.82D-11 DEPred=-8.06D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00229 0.00377 0.00640 0.00852 Eigenvalues --- 0.01118 0.01544 0.01625 0.01702 0.01763 Eigenvalues --- 0.01823 0.01916 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02183 0.02190 Eigenvalues --- 0.02204 0.02206 0.02253 0.02271 0.02359 Eigenvalues --- 0.02499 0.02569 0.02575 0.02622 0.02973 Eigenvalues --- 0.03143 0.03611 0.04844 0.05301 0.05701 Eigenvalues --- 0.05972 0.06112 0.06799 0.07087 0.07497 Eigenvalues --- 0.07875 0.08159 0.09166 0.10530 0.12255 Eigenvalues --- 0.12990 0.14388 0.15502 0.15863 0.15920 Eigenvalues --- 0.15980 0.15999 0.16006 0.16039 0.16098 Eigenvalues --- 0.16485 0.17001 0.18396 0.19347 0.21179 Eigenvalues --- 0.22006 0.22200 0.22891 0.23187 0.23856 Eigenvalues --- 0.24038 0.24348 0.24405 0.24794 0.24987 Eigenvalues --- 0.25383 0.25586 0.26015 0.27606 0.28693 Eigenvalues --- 0.29535 0.30646 0.31232 0.31911 0.32598 Eigenvalues --- 0.33272 0.34024 0.34365 0.34720 0.34889 Eigenvalues --- 0.35120 0.35219 0.35327 0.35361 0.35418 Eigenvalues --- 0.35453 0.35542 0.35599 0.35823 0.35981 Eigenvalues --- 0.36126 0.37751 0.39221 0.40275 0.42372 Eigenvalues --- 0.42533 0.44578 0.45645 0.46105 0.46368 Eigenvalues --- 0.46960 0.47616 0.48513 0.48975 0.50303 Eigenvalues --- 0.50684 0.51675 0.52042 0.52160 0.54022 Eigenvalues --- 0.55089 0.55525 0.56903 0.59052 0.60987 Eigenvalues --- 0.64312 0.69470 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.44628193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55420 0.44580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 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0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00000 -0.00000 -0.12654 D76 3.00203 0.00000 0.00000 -0.00000 -0.00000 3.00203 D77 1.19190 -0.00000 0.00000 -0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 0.00000 -0.00000 -0.00000 -1.96272 D79 -2.74183 -0.00000 0.00000 -0.00000 -0.00000 -2.74183 D80 0.38674 -0.00000 0.00000 -0.00000 -0.00000 0.38674 D81 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D84 0.00698 -0.00000 -0.00000 0.00000 -0.00000 0.00698 D85 -3.01777 -0.00000 -0.00001 -0.00000 -0.00001 -3.01778 D86 0.12472 -0.00000 -0.00001 -0.00000 -0.00001 0.12472 D87 0.13193 -0.00000 -0.00001 -0.00000 -0.00001 0.13192 D88 -3.00877 -0.00000 -0.00001 -0.00000 -0.00001 -3.00877 D89 -3.13357 0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.265249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612522 5.315352 7.281436 2 9 0 -1.115674 7.945769 3.831386 3 9 0 3.888843 9.618389 3.864479 4 8 0 3.105110 5.629126 4.901139 5 1 0 3.257159 5.388173 3.965633 6 7 0 5.277044 7.434530 0.956556 7 7 0 4.369510 6.034446 2.467807 8 7 0 4.958076 7.079237 3.088878 9 7 0 2.047216 7.544765 8.477738 10 7 0 -0.367765 9.397653 15.460550 11 6 0 4.583836 6.294000 1.190468 12 6 0 5.490515 7.902986 2.173885 13 6 0 4.934252 7.174481 4.540269 14 6 0 3.530669 6.931665 5.060430 15 6 0 2.415902 8.011401 4.920377 16 6 0 1.057802 7.521370 4.582113 17 6 0 0.114232 8.377759 4.147397 18 6 0 0.348391 9.808760 4.259112 19 6 0 1.637482 10.186827 4.203013 20 6 0 2.661764 9.350700 4.358441 21 6 0 3.062563 7.583973 6.292788 22 6 0 2.279415 6.924840 7.358520 23 6 0 0.980538 5.534054 8.859942 24 6 0 1.311192 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332392 6.522232 11.641468 27 6 0 -0.010204 7.052502 12.874987 28 6 0 0.268336 8.396474 13.151349 29 6 0 0.890119 9.200400 12.190029 30 6 0 1.227032 8.659673 10.958169 31 6 0 -0.084020 8.951167 14.430547 32 1 0 4.227291 5.638192 0.409536 33 1 0 6.007544 8.813885 2.438658 34 1 0 0.825975 6.470167 4.700515 35 1 0 -0.477056 10.446082 4.570793 36 1 0 3.689895 8.376077 6.689434 37 1 0 0.405231 4.750887 9.331435 38 1 0 0.122432 5.476894 11.442739 39 1 0 -0.487461 6.433558 13.626225 40 1 0 1.104082 10.240011 12.411368 41 1 0 1.708318 9.272534 10.205440 42 1 0 5.317382 8.152134 4.821912 43 1 0 5.576978 6.395834 4.960044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124938 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701985 5.067642 4.278316 0.977931 0.000000 6 N 7.610765 7.028005 3.892603 4.851445 4.161977 7 N 5.593667 5.966552 3.876388 2.772020 1.974455 8 N 5.646377 6.180019 2.862186 2.969949 2.553726 9 N 2.567173 5.635003 5.382719 4.192955 5.145284 10 N 9.353321 11.743286 12.354606 11.737283 12.702328 11 C 6.847361 6.495168 4.322605 4.049415 3.206576 12 C 6.915329 6.811085 2.892416 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696247 2.422166 2.480042 2.915574 16 C 3.529954 2.338313 3.595452 2.806035 3.125340 17 C 4.630919 1.341323 3.983327 4.131399 4.341503 18 C 5.560862 2.407732 3.567461 5.047875 5.299873 19 C 5.762689 3.569359 2.346561 4.838796 5.070186 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000960 4.696146 2.898167 3.850846 23 C 1.714327 5.957923 7.077760 4.493882 5.399866 24 C 2.543478 6.139330 6.694448 4.927459 5.886307 25 C 3.989183 7.168901 7.759406 6.383228 7.345736 26 C 4.701613 8.069741 9.094838 7.342863 8.292092 27 C 6.077726 9.154600 10.147690 8.678332 9.634431 28 C 6.764320 9.432938 10.042266 9.152676 10.117328 29 C 6.301567 8.687014 8.858998 8.413567 9.368920 30 C 4.985123 7.535846 7.637068 7.028443 7.982462 31 C 8.197999 10.696604 11.307989 10.583767 11.548715 32 H 7.359637 6.751389 5.281397 4.629673 3.694522 33 H 7.416768 7.309826 2.677515 4.962925 4.650996 34 H 2.934861 2.588974 4.471177 2.437634 2.760692 35 H 6.167521 2.684422 4.499447 6.011996 6.316092 36 H 3.746196 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261955 6.109948 38 H 4.422997 8.096971 9.421670 7.191111 8.108114 39 H 6.776183 9.930775 11.161849 9.469995 10.413552 40 H 7.129304 9.154613 9.010583 9.037030 9.975295 41 H 4.921206 7.096745 6.714319 6.584911 7.511482 42 H 5.274712 6.512138 2.259936 3.356486 3.552072 43 H 4.719451 6.961879 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142446 0.000000 10 N 15.687050 14.232508 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454708 4.896504 12.341249 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922478 3.706755 3.268940 3.606729 10.989347 16 C 5.563650 4.201028 4.199687 4.019375 11.130726 17 C 6.142130 5.139992 5.125372 4.814785 11.369254 18 C 6.390263 5.798587 5.483515 5.080206 11.231834 19 C 5.600092 5.264711 4.682388 5.041988 11.461934 20 C 4.699384 4.181917 3.470502 4.539568 11.508130 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252235 7.177297 2.307994 7.766166 24 C 9.303933 7.563775 7.249465 1.377726 6.863549 25 C 10.631860 8.976232 8.576403 2.459623 5.388564 26 C 11.808861 10.034555 9.739302 3.741040 4.831527 27 C 13.044153 11.337007 10.975084 4.879662 3.508947 28 C 13.218376 11.684899 11.179540 5.072718 2.596034 29 C 12.188286 10.800510 10.192083 4.226240 3.509628 30 C 10.859826 9.426199 8.851226 2.840468 4.833159 31 C 14.580453 13.093828 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179651 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895697 4.210876 4.476897 4.112615 11.214880 35 H 7.432483 6.882897 6.562955 5.482135 10.940656 36 H 6.022577 4.875166 4.031635 2.566614 9.718061 37 H 10.053611 8.029472 8.069643 3.351218 7.730200 38 H 11.847463 9.944744 9.784577 4.095377 5.635197 39 H 13.955356 12.176196 11.878824 5.845193 3.487826 40 H 12.509877 11.279370 10.571309 4.860792 3.489042 41 H 10.082455 8.799892 8.125080 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126534 43 H 4.146898 2.792817 2.085987 5.114043 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124102 2.680859 1.558252 0.000000 16 C 5.044066 5.059065 3.892164 2.586815 1.482898 17 C 5.750029 5.746701 4.983454 3.820583 2.455484 18 C 6.301516 5.866991 5.296093 4.364250 2.818222 19 C 5.736770 4.917230 4.478466 3.862046 2.419303 20 C 4.803523 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378532 6.032533 4.829448 4.728080 25 C 10.201201 9.648700 7.309966 6.184378 5.971424 26 C 11.284957 10.869583 8.487023 7.328484 7.192475 27 C 12.578097 12.062124 9.691752 8.580193 8.371458 28 C 12.888235 12.166323 9.869891 8.845986 8.515235 29 C 11.961649 11.098201 8.886968 7.934157 7.522604 30 C 10.595873 9.793544 7.559016 6.563237 6.187779 31 C 14.288075 13.505550 11.231975 10.244191 9.878061 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145190 5.494977 4.171292 2.767290 2.225221 35 H 7.367429 6.915519 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210341 37 H 9.279939 9.328793 7.024323 5.724129 5.842190 38 H 11.210747 10.982436 8.583677 7.380130 7.363758 39 H 13.430770 13.001981 10.606533 9.474510 9.311869 40 H 12.393074 11.380182 9.274798 8.418418 7.924804 41 H 9.920180 8.982569 6.848550 5.939003 5.479327 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136460 4.653191 4.583652 3.877043 23 C 4.717544 5.571824 6.311922 6.615653 6.136515 24 C 4.830127 5.572406 6.004023 6.184090 5.776656 25 C 6.089655 6.658286 6.901673 7.105769 6.845822 26 C 7.166518 7.723449 8.080885 8.394231 8.152832 27 C 8.374499 8.828512 9.053113 9.367070 9.216978 28 C 8.649906 9.005290 9.004046 9.227819 9.162656 29 C 7.792794 8.121741 7.972642 8.082327 8.030883 30 C 6.479079 6.906839 6.853451 6.937781 6.789137 31 C 10.016971 10.301033 10.216679 10.444753 10.447309 32 H 5.567982 6.196296 6.874499 6.464338 5.641582 33 H 5.546614 6.151513 6.027424 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727722 37 H 5.536920 6.333492 7.163363 7.574206 7.140090 38 H 7.219625 7.850930 8.391699 8.768835 8.464151 39 H 9.239434 9.694851 9.991669 10.363365 10.213675 40 H 8.287966 8.528834 8.198556 8.225839 8.250265 41 H 5.925500 6.327844 6.123378 6.072073 5.924741 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898854 33 H 5.003989 6.455422 8.789822 8.599760 9.773836 34 H 2.962806 3.063365 4.266267 4.680895 6.028089 35 H 4.866809 5.269601 6.682020 6.286929 6.999395 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344298 43 H 3.083856 4.111746 6.089264 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241757 13.624803 12.751708 11.375613 33 H 11.052181 12.175086 12.160365 11.019377 9.770319 34 H 6.958675 8.237737 8.685518 7.971895 6.641763 35 H 8.126884 8.982983 8.853386 7.840514 6.847901 36 H 6.263562 7.328278 7.311897 6.226942 4.936418 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718250 9.743310 8.659600 7.392037 43 H 8.494886 9.710518 9.964021 9.061177 7.747548 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082508 5.538379 6.120267 0.000000 35 H 9.980180 7.909661 7.018553 4.186002 0.000000 36 H 8.631222 6.871821 4.861303 3.973705 5.112439 37 H 6.624398 9.746576 9.767509 4.957658 7.475117 38 H 4.586958 11.773167 11.262483 6.851215 8.501520 39 H 2.673584 14.054977 13.153429 9.021904 9.904610 40 H 2.673909 13.227817 11.204138 8.587567 8.001067 41 H 4.600791 10.747716 8.889127 6.239871 6.156486 42 H 11.051672 5.193964 2.567905 4.797550 6.237048 43 H 11.325504 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612561 2.250481 0.000000 39 H 8.327230 4.698244 2.460648 0.000000 40 H 6.549901 6.332840 4.958746 4.300927 0.000000 41 H 4.134317 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830615 10.684832 8.928100 43 H 3.236238 6.968636 8.521846 10.577407 9.502985 41 42 43 41 H 0.000000 42 H 6.577462 0.000000 43 H 7.124332 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331947993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2656 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3335 3255. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000151 -0.000000180 -0.000000924 2 9 -0.000000229 0.000001131 0.000000375 3 9 -0.000000314 0.000001405 0.000000760 4 8 -0.000000022 0.000000910 -0.000000917 5 1 -0.000000082 0.000001324 -0.000001006 6 7 -0.000000402 0.000002735 -0.000000299 7 7 -0.000000225 0.000002026 -0.000000821 8 7 -0.000000230 0.000001798 -0.000000401 9 7 0.000000118 -0.000000657 -0.000000028 10 7 0.000000482 -0.000003789 0.000000979 11 6 -0.000000328 0.000002596 -0.000000716 12 6 -0.000000344 0.000002194 -0.000000107 13 6 -0.000000147 0.000001170 -0.000000363 14 6 -0.000000082 0.000000877 -0.000000372 15 6 -0.000000171 0.000000859 0.000000161 16 6 -0.000000159 0.000000931 0.000000052 17 6 -0.000000235 0.000001078 0.000000477 18 6 -0.000000306 0.000001018 0.000001093 19 6 -0.000000357 0.000001143 0.000001144 20 6 -0.000000288 0.000001106 0.000000707 21 6 -0.000000046 0.000000305 -0.000000052 22 6 0.000000081 -0.000000193 -0.000000300 23 6 0.000000246 -0.000000926 -0.000000808 24 6 0.000000228 -0.000001104 -0.000000298 25 6 0.000000279 -0.000001676 -0.000000036 26 6 0.000000395 -0.000002153 -0.000000283 27 6 0.000000489 -0.000002560 -0.000000024 28 6 0.000000365 -0.000002745 0.000000550 29 6 0.000000192 -0.000002382 0.000000865 30 6 0.000000196 -0.000001740 0.000000540 31 6 0.000000507 -0.000003443 0.000000526 32 1 -0.000000341 0.000002901 -0.000000977 33 1 -0.000000380 0.000002135 0.000000260 34 1 -0.000000090 0.000000874 -0.000000386 35 1 -0.000000322 0.000000846 0.000001395 36 1 -0.000000064 0.000000180 0.000000227 37 1 0.000000328 -0.000001138 -0.000001091 38 1 0.000000460 -0.000002070 -0.000000760 39 1 0.000000566 -0.000003032 -0.000000325 40 1 0.000000210 -0.000002429 0.000001181 41 1 0.000000117 -0.000001428 0.000000730 42 1 -0.000000180 0.000001073 0.000000019 43 1 -0.000000066 0.000001029 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003789 RMS 0.000001121 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 0.000000036 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 119 121 179 DE= -4.55D-13 DEPred=-3.27D-12 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00075 0.00229 0.00390 0.00644 0.00851 Eigenvalues --- 0.01171 0.01547 0.01629 0.01709 0.01802 Eigenvalues --- 0.01823 0.01918 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02222 0.02255 0.02273 0.02361 Eigenvalues --- 0.02499 0.02574 0.02588 0.02623 0.03052 Eigenvalues --- 0.03195 0.03621 0.04876 0.05339 0.05716 Eigenvalues --- 0.05978 0.06107 0.06800 0.07112 0.07495 Eigenvalues --- 0.07875 0.08161 0.09171 0.10564 0.12328 Eigenvalues --- 0.12993 0.14387 0.15503 0.15873 0.15940 Eigenvalues --- 0.15986 0.16003 0.16007 0.16044 0.16113 Eigenvalues --- 0.16485 0.17105 0.18397 0.19484 0.21187 Eigenvalues --- 0.22005 0.22228 0.22927 0.23178 0.23879 Eigenvalues --- 0.24036 0.24347 0.24449 0.24793 0.24987 Eigenvalues --- 0.25394 0.25675 0.26056 0.27724 0.28818 Eigenvalues --- 0.29721 0.30684 0.31392 0.32111 0.32597 Eigenvalues --- 0.33322 0.34226 0.34389 0.34719 0.34927 Eigenvalues --- 0.35123 0.35264 0.35328 0.35363 0.35421 Eigenvalues --- 0.35453 0.35547 0.35614 0.35822 0.35982 Eigenvalues --- 0.36138 0.37926 0.39335 0.40274 0.42374 Eigenvalues --- 0.42538 0.44830 0.45646 0.46106 0.46383 Eigenvalues --- 0.46925 0.47959 0.48562 0.49397 0.50382 Eigenvalues --- 0.50781 0.51790 0.52120 0.52226 0.54027 Eigenvalues --- 0.55360 0.55556 0.56947 0.59313 0.60927 Eigenvalues --- 0.64312 0.69169 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.27014188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47411 0.52589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A6 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 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-0.00000 3.07447 D55 -2.46939 -0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 0.00000 0.00000 0.00000 -0.12654 D76 3.00203 -0.00000 0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 0.00000 0.00000 0.00000 1.19190 D78 -1.96272 0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74183 0.00000 0.00000 0.00000 0.00000 -2.74183 D80 0.38674 0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01778 0.00000 0.00000 0.00000 0.00000 -3.01777 D86 0.12472 0.00000 0.00000 0.00000 0.00000 0.12472 D87 0.13192 0.00000 0.00000 0.00000 0.00000 0.13192 D88 -3.00877 0.00000 0.00000 -0.00000 0.00000 -3.00877 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.189754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612521 5.315351 7.281437 2 9 0 -1.115673 7.945770 3.831384 3 9 0 3.888845 9.618389 3.864482 4 8 0 3.105109 5.629125 4.901139 5 1 0 3.257158 5.388173 3.965632 6 7 0 5.277043 7.434532 0.956557 7 7 0 4.369508 6.034447 2.467807 8 7 0 4.958076 7.079237 3.088878 9 7 0 2.047216 7.544764 8.477738 10 7 0 -0.367766 9.397653 15.460549 11 6 0 4.583834 6.294001 1.190468 12 6 0 5.490515 7.902986 2.173885 13 6 0 4.934252 7.174479 4.540269 14 6 0 3.530669 6.931665 5.060430 15 6 0 2.415902 8.011401 4.920377 16 6 0 1.057803 7.521371 4.582113 17 6 0 0.114233 8.377759 4.147396 18 6 0 0.348392 9.808761 4.259111 19 6 0 1.637484 10.186828 4.203013 20 6 0 2.661766 9.350700 4.358442 21 6 0 3.062563 7.583972 6.292788 22 6 0 2.279415 6.924839 7.358520 23 6 0 0.980537 5.534054 8.859943 24 6 0 1.311192 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332395 6.522231 11.641469 27 6 0 -0.010201 7.052502 12.874989 28 6 0 0.268335 8.396474 13.151349 29 6 0 0.890116 9.200401 12.190028 30 6 0 1.227029 8.659674 10.958168 31 6 0 -0.084020 8.951167 14.430546 32 1 0 4.227289 5.638194 0.409535 33 1 0 6.007544 8.813885 2.438659 34 1 0 0.825974 6.470168 4.700515 35 1 0 -0.477054 10.446083 4.570791 36 1 0 3.689895 8.376076 6.689434 37 1 0 0.405230 4.750887 9.331435 38 1 0 0.122437 5.476893 11.442742 39 1 0 -0.487455 6.433557 13.626228 40 1 0 1.104076 10.240013 12.411365 41 1 0 1.708313 9.272535 10.205437 42 1 0 5.317383 8.152132 4.821913 43 1 0 5.576978 6.395832 4.960044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947551 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067641 4.278317 0.977931 0.000000 6 N 7.610765 7.028002 3.892603 4.851445 4.161977 7 N 5.593667 5.966550 3.876388 2.772020 1.974455 8 N 5.646377 6.180018 2.862187 2.969949 2.553726 9 N 2.567173 5.635004 5.382718 4.192955 5.145284 10 N 9.353321 11.743288 12.354604 11.737283 12.702328 11 C 6.847361 6.495165 4.322606 4.049415 3.206576 12 C 6.915329 6.811083 2.892416 4.277676 3.810843 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480042 2.915574 16 C 3.529955 2.338313 3.595453 2.806035 3.125340 17 C 4.630920 1.341323 3.983327 4.131398 4.341502 18 C 5.560864 2.407732 3.567461 5.047874 5.299872 19 C 5.762690 3.569359 2.346561 4.838797 5.070186 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273876 2.399984 3.205473 22 C 1.743887 5.000961 4.696145 2.898167 3.850846 23 C 1.714327 5.957925 7.077759 4.493882 5.399867 24 C 2.543478 6.139332 6.694447 4.927459 5.886307 25 C 3.989183 7.168903 7.759404 6.383228 7.345737 26 C 4.701613 8.069745 9.094837 7.342863 8.292093 27 C 6.077726 9.154604 10.147688 8.678332 9.634431 28 C 6.764320 9.432940 10.042264 9.152676 10.117328 29 C 6.301567 8.687014 8.858996 8.413567 9.368920 30 C 4.985123 7.535845 7.637066 7.028443 7.982462 31 C 8.197999 10.696605 11.307986 10.583767 11.548715 32 H 7.359638 6.751385 5.281397 4.629673 3.694522 33 H 7.416768 7.309824 2.677514 4.962925 4.650996 34 H 2.934862 2.588973 4.471177 2.437633 2.760692 35 H 6.167522 2.684422 4.499447 6.011996 6.316092 36 H 3.746196 5.607771 3.092455 3.329522 4.066193 37 H 2.445131 6.539953 8.106524 5.261956 6.109948 38 H 4.422997 8.096977 9.421669 7.191111 8.108114 39 H 6.776183 9.930781 11.161848 9.469995 10.413552 40 H 7.129304 9.154611 9.010581 9.037030 9.975295 41 H 4.921206 7.096742 6.714317 6.584912 7.511482 42 H 5.274712 6.512138 2.259935 3.356485 3.552072 43 H 4.719451 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617657 6.142445 0.000000 10 N 15.687049 14.232508 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420319 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454707 4.896504 12.341249 14 C 4.488259 2.868858 2.438500 3.775516 11.377231 15 C 4.922477 3.706754 3.268939 3.606729 10.989346 16 C 5.563649 4.201027 4.199686 4.019376 11.130726 17 C 6.142128 5.139990 5.125371 4.814786 11.369255 18 C 6.390260 5.798585 5.483514 5.080207 11.231835 19 C 5.600090 5.264710 4.682387 5.041989 11.461934 20 C 4.699383 4.181916 3.470501 4.539567 11.508129 21 C 5.779414 4.328928 3.756696 2.409663 9.955121 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766166 24 C 9.303932 7.563775 7.249465 1.377726 6.863549 25 C 10.631860 8.976232 8.576403 2.459623 5.388564 26 C 11.808861 10.034555 9.739301 3.741039 4.831527 27 C 13.044153 11.337007 10.975084 4.879662 3.508947 28 C 13.218375 11.684899 11.179539 5.072717 2.596034 29 C 12.188285 10.800510 10.192083 4.226240 3.509628 30 C 10.859826 9.426199 8.851227 2.840468 4.833159 31 C 14.580452 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572259 16.179650 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895696 4.210875 4.476896 4.112615 11.214880 35 H 7.432480 6.882895 6.562953 5.482137 10.940658 36 H 6.022577 4.875166 4.031635 2.566614 9.718060 37 H 10.053611 8.029472 8.069643 3.351218 7.730200 38 H 11.847463 9.944744 9.784577 4.095377 5.635197 39 H 13.955356 12.176196 11.878824 5.845193 3.487826 40 H 12.509877 11.279370 10.571310 4.860792 3.489042 41 H 10.082454 8.799893 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126534 43 H 4.146898 2.792817 2.085987 5.114044 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124102 2.680859 1.558252 0.000000 16 C 5.044065 5.059064 3.892164 2.586815 1.482898 17 C 5.750026 5.746699 4.983453 3.820583 2.455483 18 C 6.301514 5.866989 5.296092 4.364250 2.818222 19 C 5.736768 4.917229 4.478466 3.862046 2.419304 20 C 4.803522 3.856162 3.151696 2.664491 1.473072 21 C 5.478318 4.791876 2.596580 1.470828 1.576190 22 C 6.614618 6.176437 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081319 4.784641 4.870082 24 C 8.801033 8.378531 6.032533 4.829448 4.728080 25 C 10.201200 9.648700 7.309966 6.184378 5.971424 26 C 11.284957 10.869582 8.487023 7.328484 7.192475 27 C 12.578097 12.062123 9.691752 8.580192 8.371458 28 C 12.888235 12.166322 9.869891 8.845986 8.515235 29 C 11.961649 11.098201 8.886968 7.934158 7.522604 30 C 10.595872 9.793544 7.559017 6.563238 6.187778 31 C 14.288074 13.505549 11.231975 10.244191 9.878061 32 H 1.080307 3.136552 4.463511 4.877414 5.409337 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145189 5.494976 4.171292 2.767290 2.225221 35 H 7.367426 6.915517 6.323492 5.352824 3.797247 36 H 5.947503 4.884283 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210747 10.982435 8.583676 7.380129 7.363759 39 H 13.430770 13.001980 10.606532 9.474510 9.311869 40 H 12.393073 11.380181 9.274799 8.418419 7.924803 41 H 9.920180 8.982569 6.848551 5.939003 5.479325 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653192 4.583652 3.877042 23 C 4.717544 5.571826 6.311924 6.615654 6.136515 24 C 4.830128 5.572407 6.004024 6.184091 5.776656 25 C 6.089655 6.658287 6.901674 7.105770 6.845821 26 C 7.166520 7.723452 8.080888 8.394233 8.152832 27 C 8.374501 8.828515 9.053116 9.367071 9.216978 28 C 8.649906 9.005291 9.004047 9.227819 9.162656 29 C 7.792793 8.121740 7.972642 8.082326 8.030882 30 C 6.479078 6.906838 6.853450 6.937780 6.789136 31 C 10.016971 10.301033 10.216680 10.444753 10.447308 32 H 5.567980 6.196293 6.874496 6.464336 5.641581 33 H 5.546613 6.151511 6.027422 4.908700 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727721 37 H 5.536921 6.333494 7.163365 7.574207 7.140090 38 H 7.219628 7.850934 8.391704 8.768838 8.464152 39 H 9.239436 9.694855 9.991673 10.363367 10.213675 40 H 8.287964 8.528832 8.198554 8.225837 8.250263 41 H 5.925497 6.327842 6.123375 6.072070 5.924739 42 H 4.312701 5.251538 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305181 7.330625 9.053266 9.468557 10.898853 33 H 5.003989 6.455422 8.789822 8.599760 9.773835 34 H 2.962806 3.063365 4.266268 4.680896 6.028089 35 H 4.866810 5.269603 6.682022 6.286932 6.999397 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199573 7.344298 43 H 3.083856 4.111747 6.089264 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920909 13.241757 13.624802 12.751708 11.375612 33 H 11.052181 12.175085 12.160364 11.019376 9.770319 34 H 6.958676 8.237738 8.685517 7.971894 6.641762 35 H 8.126888 8.982987 8.853388 7.840513 6.847901 36 H 6.263561 7.328278 7.311897 6.226942 4.936418 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718249 9.743310 8.659600 7.392038 43 H 8.494885 9.710517 9.964022 9.061178 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082508 5.538378 6.120266 0.000000 35 H 9.980182 7.909658 7.018551 4.186001 0.000000 36 H 8.631221 6.871821 4.861302 3.973704 5.112440 37 H 6.624398 9.746576 9.767509 4.957658 7.475120 38 H 4.586958 11.773167 11.262482 6.851218 8.501526 39 H 2.673584 14.054977 13.153428 9.021906 9.904616 40 H 2.673909 13.227816 11.204138 8.587566 8.001065 41 H 4.600791 10.747715 8.889128 6.239868 6.156483 42 H 11.051672 5.193964 2.567905 4.797550 6.237049 43 H 11.325505 4.806537 3.519907 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612560 2.250482 0.000000 39 H 8.327229 4.698245 2.460648 0.000000 40 H 6.549902 6.332839 4.958746 4.300927 0.000000 41 H 4.134318 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830614 10.684831 8.928101 43 H 3.236239 6.968636 8.521845 10.577406 9.502987 41 42 43 41 H 0.000000 42 H 6.577463 0.000000 43 H 7.124335 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332110547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2400 2016. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2284 1521. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000156 -0.000000174 -0.000000933 2 9 -0.000000242 0.000001126 0.000000401 3 9 -0.000000352 0.000001395 0.000000696 4 8 -0.000000019 0.000000911 -0.000000898 5 1 -0.000000076 0.000001322 -0.000001016 6 7 -0.000000378 0.000002698 -0.000000282 7 7 -0.000000228 0.000002033 -0.000000812 8 7 -0.000000258 0.000001812 -0.000000414 9 7 0.000000135 -0.000000669 -0.000000016 10 7 0.000000489 -0.000003804 0.000000976 11 6 -0.000000294 0.000002566 -0.000000723 12 6 -0.000000369 0.000002230 -0.000000106 13 6 -0.000000150 0.000001184 -0.000000364 14 6 -0.000000101 0.000000875 -0.000000385 15 6 -0.000000157 0.000000851 0.000000167 16 6 -0.000000156 0.000000934 0.000000026 17 6 -0.000000233 0.000001046 0.000000486 18 6 -0.000000309 0.000001055 0.000001092 19 6 -0.000000356 0.000001114 0.000001144 20 6 -0.000000248 0.000001133 0.000000741 21 6 -0.000000050 0.000000326 -0.000000057 22 6 0.000000067 -0.000000191 -0.000000301 23 6 0.000000245 -0.000000918 -0.000000807 24 6 0.000000212 -0.000001102 -0.000000296 25 6 0.000000280 -0.000001677 -0.000000043 26 6 0.000000313 -0.000002133 -0.000000315 27 6 0.000000412 -0.000002564 -0.000000072 28 6 0.000000373 -0.000002748 0.000000550 29 6 0.000000286 -0.000002404 0.000000877 30 6 0.000000281 -0.000001758 0.000000561 31 6 0.000000487 -0.000003410 0.000000573 32 1 -0.000000332 0.000002893 -0.000000975 33 1 -0.000000383 0.000002136 0.000000255 34 1 -0.000000086 0.000000870 -0.000000389 35 1 -0.000000325 0.000000846 0.000001418 36 1 -0.000000064 0.000000181 0.000000229 37 1 0.000000330 -0.000001138 -0.000001090 38 1 0.000000406 -0.000002054 -0.000000784 39 1 0.000000510 -0.000003023 -0.000000343 40 1 0.000000265 -0.000002435 0.000001202 41 1 0.000000165 -0.000001445 0.000000753 42 1 -0.000000182 0.000001074 0.000000018 43 1 -0.000000064 0.000001035 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003804 RMS 0.000001121 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 0.000000059 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 119 121 180 DE= 1.68D-11 DEPred=-2.19D-12 R=-7.68D+00 Trust test=-7.68D+00 RLast= 7.79D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00045 0.00231 0.00369 0.00640 0.00853 Eigenvalues --- 0.01091 0.01544 0.01623 0.01697 0.01751 Eigenvalues --- 0.01823 0.01916 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02153 0.02174 0.02188 Eigenvalues --- 0.02202 0.02206 0.02253 0.02271 0.02358 Eigenvalues --- 0.02499 0.02560 0.02574 0.02622 0.02938 Eigenvalues --- 0.03137 0.03611 0.04840 0.05290 0.05694 Eigenvalues --- 0.05967 0.06116 0.06800 0.07074 0.07499 Eigenvalues --- 0.07875 0.08157 0.09164 0.10521 0.12231 Eigenvalues --- 0.12990 0.14392 0.15500 0.15857 0.15915 Eigenvalues --- 0.15978 0.15999 0.16006 0.16037 0.16093 Eigenvalues --- 0.16484 0.16963 0.18396 0.19293 0.21175 Eigenvalues --- 0.22006 0.22188 0.22882 0.23191 0.23850 Eigenvalues --- 0.24039 0.24349 0.24385 0.24798 0.24987 Eigenvalues --- 0.25378 0.25543 0.26000 0.27553 0.28650 Eigenvalues --- 0.29475 0.30633 0.31161 0.31862 0.32598 Eigenvalues --- 0.33250 0.33980 0.34370 0.34721 0.34871 Eigenvalues --- 0.35119 0.35205 0.35326 0.35362 0.35419 Eigenvalues --- 0.35453 0.35542 0.35607 0.35824 0.35981 Eigenvalues --- 0.36124 0.37600 0.39338 0.40283 0.42382 Eigenvalues --- 0.42537 0.44572 0.45648 0.46112 0.46371 Eigenvalues --- 0.46991 0.47477 0.48492 0.48907 0.50286 Eigenvalues --- 0.50699 0.51674 0.52028 0.52184 0.54136 Eigenvalues --- 0.55034 0.55564 0.56917 0.59005 0.61045 Eigenvalues --- 0.64311 0.69844 1.30199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.04061796D-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: 0.37062 0.62938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00001 0.00001 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 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D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.441441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612519 5.315353 7.281434 2 9 0 -1.115677 7.945771 3.831390 3 9 0 3.888840 9.618389 3.864473 4 8 0 3.105109 5.629127 4.901138 5 1 0 3.257160 5.388173 3.965633 6 7 0 5.277049 7.434526 0.956557 7 7 0 4.369513 6.034444 2.467808 8 7 0 4.958078 7.079236 3.088878 9 7 0 2.047215 7.544766 8.477737 10 7 0 -0.367762 9.397650 15.460551 11 6 0 4.583842 6.293995 1.190469 12 6 0 5.490518 7.902984 2.173885 13 6 0 4.934251 7.174482 4.540269 14 6 0 3.530668 6.931667 5.060429 15 6 0 2.415901 8.011401 4.920375 16 6 0 1.057801 7.521371 4.582112 17 6 0 0.114230 8.377760 4.147399 18 6 0 0.348389 9.808761 4.259115 19 6 0 1.637481 10.186828 4.203015 20 6 0 2.661763 9.350700 4.358439 21 6 0 3.062561 7.583974 6.292787 22 6 0 2.279413 6.924841 7.358519 23 6 0 0.980535 5.534056 8.859941 24 6 0 1.311191 6.769195 9.346580 25 6 0 0.950141 7.317847 10.667413 26 6 0 0.332393 6.522232 11.641467 27 6 0 -0.010203 7.052501 12.874988 28 6 0 0.268337 8.396473 13.151350 29 6 0 0.890120 9.200399 12.190030 30 6 0 1.227032 8.659673 10.958169 31 6 0 -0.084017 8.951165 14.430547 32 1 0 4.227299 5.638185 0.409538 33 1 0 6.007545 8.813884 2.438657 34 1 0 0.825973 6.470168 4.700513 35 1 0 -0.477057 10.446083 4.570800 36 1 0 3.689893 8.376079 6.689433 37 1 0 0.405228 4.750889 9.331433 38 1 0 0.122433 5.476894 11.442738 39 1 0 -0.487458 6.433556 13.626225 40 1 0 1.104082 10.240011 12.411368 41 1 0 1.708317 9.272535 10.205439 42 1 0 5.317380 8.152136 4.821911 43 1 0 5.576978 6.395837 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947553 5.276735 0.000000 4 O 2.827028 4.932164 4.195608 0.000000 5 H 3.701984 5.067646 4.278315 0.977931 0.000000 6 N 7.610765 7.028014 3.892603 4.851444 4.161977 7 N 5.593666 5.966560 3.876388 2.772020 1.974455 8 N 5.646377 6.180024 2.862187 2.969949 2.553725 9 N 2.567173 5.635001 5.382723 4.192955 5.145284 10 N 9.353321 11.743284 12.354611 11.737283 12.702327 11 C 6.847361 6.495178 4.322606 4.049415 3.206576 12 C 6.915329 6.811091 2.892417 4.277676 3.810843 13 C 4.690869 6.139953 2.742675 2.421592 2.516692 14 C 3.350318 4.911972 2.962613 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529953 2.338313 3.595452 2.806036 3.125342 17 C 4.630916 1.341323 3.983326 4.131400 4.341506 18 C 5.560859 2.407732 3.567461 5.047875 5.299876 19 C 5.762686 3.569358 2.346562 4.838796 5.070187 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862823 3.273880 2.399984 3.205473 22 C 1.743887 5.000958 4.696149 2.898166 3.850846 23 C 1.714327 5.957919 7.077762 4.493881 5.399866 24 C 2.543478 6.139327 6.694452 4.927459 5.886307 25 C 3.989183 7.168899 7.759410 6.383227 7.345736 26 C 4.701613 8.069739 9.094842 7.342862 8.292092 27 C 6.077725 9.154598 10.147694 8.678331 9.634431 28 C 6.764320 9.432936 10.042271 9.152675 10.117328 29 C 6.301567 8.687012 8.859003 8.413567 9.368920 30 C 4.985123 7.535843 7.637073 7.028443 7.982462 31 C 8.197998 10.696602 11.307994 10.583766 11.548715 32 H 7.359637 6.751401 5.281397 4.629673 3.694521 33 H 7.416769 7.309830 2.677516 4.962925 4.650996 34 H 2.934861 2.588974 4.471175 2.437634 2.760694 35 H 6.167516 2.684422 4.499447 6.011997 6.316095 36 H 3.746197 5.607769 3.092461 3.329522 4.066193 37 H 2.445131 6.539946 8.106526 5.261955 6.109948 38 H 4.422997 8.096968 9.421673 7.191110 8.108113 39 H 6.776183 9.930773 11.161853 9.469994 10.413551 40 H 7.129304 9.154611 9.010589 9.037030 9.975296 41 H 4.921206 7.096742 6.714324 6.584912 7.511482 42 H 5.274712 6.512138 2.259937 3.356486 3.552072 43 H 4.719452 6.961881 3.799334 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142446 0.000000 10 N 15.687052 14.232509 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896503 12.341247 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922480 3.706757 3.268941 3.606730 10.989348 16 C 5.563655 4.201032 4.199689 4.019376 11.130727 17 C 6.142139 5.139999 5.125377 4.814783 11.369253 18 C 6.390272 5.798594 5.483520 5.080202 11.231832 19 C 5.600100 5.264716 4.682391 5.041987 11.461934 20 C 4.699389 4.181920 3.470504 4.539569 11.508132 21 C 5.779415 4.328929 3.756697 2.409663 9.955122 22 C 7.087363 5.392622 5.042709 1.300335 8.874979 23 C 9.194308 7.252235 7.177297 2.307994 7.766165 24 C 9.303934 7.563775 7.249465 1.377726 6.863549 25 C 10.631862 8.976232 8.576403 2.459623 5.388564 26 C 11.808862 10.034555 9.739301 3.741040 4.831526 27 C 13.044155 11.337007 10.975084 4.879662 3.508947 28 C 13.218378 11.684900 11.179540 5.072718 2.596033 29 C 12.188289 10.800511 10.192084 4.226241 3.509627 30 C 10.859829 9.426200 8.851227 2.840469 4.833159 31 C 14.580455 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332487 14.510515 34 H 5.895699 4.210878 4.476898 4.112617 11.214882 35 H 7.432494 6.882904 6.562959 5.482130 10.940651 36 H 6.022579 4.875167 4.031636 2.566614 9.718060 37 H 10.053612 8.029472 8.069643 3.351218 7.730200 38 H 11.847464 9.944743 9.784577 4.095377 5.635196 39 H 13.955357 12.176195 11.878824 5.845193 3.487826 40 H 12.509881 11.279371 10.571310 4.860792 3.489042 41 H 10.082458 8.799894 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126533 43 H 4.146898 2.792817 2.085987 5.114041 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643452 4.124104 2.680858 1.558252 0.000000 16 C 5.044072 5.059068 3.892165 2.586815 1.482898 17 C 5.750038 5.746707 4.983455 3.820584 2.455484 18 C 6.301526 5.866998 5.296093 4.364250 2.818222 19 C 5.736778 4.917236 4.478466 3.862045 2.419303 20 C 4.803527 3.856166 3.151696 2.664491 1.473073 21 C 5.478319 4.791878 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879822 2.616659 2.672786 23 C 8.507768 8.405659 6.081318 4.784641 4.870081 24 C 8.801034 8.378532 6.032532 4.829448 4.728081 25 C 10.201202 9.648701 7.309965 6.184378 5.971425 26 C 11.284957 10.869584 8.487022 7.328484 7.192476 27 C 12.578098 12.062125 9.691751 8.580192 8.371459 28 C 12.888237 12.166324 9.869890 8.845986 8.515236 29 C 11.961651 11.098203 8.886967 7.934158 7.522606 30 C 10.595875 9.793546 7.559015 6.563238 6.187780 31 C 14.288076 13.505551 11.231973 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145193 5.494978 4.171292 2.767290 2.225221 35 H 7.367439 6.915526 6.323492 5.352823 3.797247 36 H 5.947505 4.884285 2.758834 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842189 38 H 11.210747 10.982436 8.583676 7.380129 7.363759 39 H 13.430770 13.001981 10.606531 9.474509 9.311870 40 H 12.393076 11.380184 9.274797 8.418419 7.924806 41 H 9.920183 8.982571 6.848550 5.939004 5.479328 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056134 3.629442 2.650219 22 C 3.091378 4.136458 4.653187 4.583649 3.877043 23 C 4.717543 5.571821 6.311918 6.615650 6.136515 24 C 4.830127 5.572403 6.004019 6.184088 5.776657 25 C 6.089655 6.658284 6.901669 7.105768 6.845823 26 C 7.166519 7.723447 8.080882 8.394230 8.152833 27 C 8.374500 8.828511 9.053111 9.367069 9.216980 28 C 8.649907 9.005289 9.004043 9.227818 9.162658 29 C 7.792796 8.121739 7.972639 8.082326 8.030885 30 C 6.479080 6.906837 6.853447 6.937779 6.789139 31 C 10.016972 10.301031 10.216676 10.444752 10.447311 32 H 5.567988 6.196306 6.874511 6.464347 5.641586 33 H 5.546616 6.151517 6.027429 4.908706 3.894611 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373176 3.697767 2.727722 37 H 5.536919 6.333489 7.163359 7.574203 7.140090 38 H 7.219625 7.850928 8.391697 8.768834 8.464152 39 H 9.239435 9.694850 9.991667 10.363364 10.213676 40 H 8.287967 8.528832 8.198553 8.225838 8.250267 41 H 5.925500 6.327842 6.123374 6.072071 5.924743 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867711 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330626 9.053266 9.468558 10.898855 33 H 5.003990 6.455423 8.789822 8.599761 9.773837 34 H 2.962807 3.063366 4.266267 4.680897 6.028091 35 H 4.866806 5.269597 6.682014 6.286924 6.999389 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951778 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676203 2.146871 42 H 2.751453 4.143654 6.478291 6.199573 7.344298 43 H 3.083855 4.111745 6.089263 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920909 13.241758 13.624805 12.751711 11.375615 33 H 11.052182 12.175087 12.160367 11.019378 9.770321 34 H 6.958677 8.237739 8.685520 7.971897 6.641765 35 H 8.126879 8.982978 8.853381 7.840508 6.847895 36 H 6.263561 7.328278 7.311896 6.226942 4.936418 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718249 9.743309 8.659599 7.392036 43 H 8.494883 9.710514 9.964018 9.061174 7.747545 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082510 5.538382 6.120268 0.000000 35 H 9.980175 7.909674 7.018558 4.186002 0.000000 36 H 8.631221 6.871823 4.861304 3.973705 5.112435 37 H 6.624398 9.746576 9.767509 4.957658 7.475111 38 H 4.586958 11.773167 11.262483 6.851217 8.501516 39 H 2.673584 14.054977 13.153429 9.021906 9.904606 40 H 2.673909 13.227820 11.204140 8.587570 8.001061 41 H 4.600791 10.747719 8.889130 6.239872 6.156479 42 H 11.051671 5.193964 2.567905 4.797550 6.237046 43 H 11.325500 4.806537 3.519906 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612561 2.250481 0.000000 39 H 8.327229 4.698244 2.460647 0.000000 40 H 6.549901 6.332839 4.958746 4.300927 0.000000 41 H 4.134317 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830614 10.684831 8.928099 43 H 3.236236 6.968635 8.521843 10.577404 9.502982 41 42 43 41 H 0.000000 42 H 6.577462 0.000000 43 H 7.124330 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330843094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2546 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1891 59. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000140 -0.000000218 -0.000000945 2 9 -0.000000235 0.000001120 0.000000367 3 9 -0.000000311 0.000001402 0.000000776 4 8 -0.000000025 0.000000903 -0.000000914 5 1 -0.000000079 0.000001323 -0.000001012 6 7 -0.000000425 0.000002746 -0.000000305 7 7 -0.000000202 0.000001996 -0.000000803 8 7 -0.000000254 0.000001782 -0.000000421 9 7 0.000000091 -0.000000680 0.000000012 10 7 0.000000495 -0.000003804 0.000000918 11 6 -0.000000345 0.000002633 -0.000000701 12 6 -0.000000317 0.000002190 -0.000000098 13 6 -0.000000145 0.000001169 -0.000000370 14 6 -0.000000071 0.000000874 -0.000000385 15 6 -0.000000167 0.000000885 0.000000150 16 6 -0.000000158 0.000000920 0.000000070 17 6 -0.000000238 0.000001111 0.000000484 18 6 -0.000000311 0.000000986 0.000001052 19 6 -0.000000332 0.000001158 0.000001141 20 6 -0.000000307 0.000001105 0.000000722 21 6 -0.000000023 0.000000302 -0.000000060 22 6 0.000000062 -0.000000189 -0.000000265 23 6 0.000000276 -0.000000891 -0.000000786 24 6 0.000000219 -0.000001065 -0.000000300 25 6 0.000000274 -0.000001675 -0.000000028 26 6 0.000000424 -0.000002134 -0.000000374 27 6 0.000000430 -0.000002807 -0.000000111 28 6 0.000000405 -0.000002804 0.000000404 29 6 0.000000323 -0.000002256 0.000000676 30 6 0.000000211 -0.000001828 0.000000481 31 6 0.000000385 -0.000003261 0.000000975 32 1 -0.000000348 0.000002906 -0.000000974 33 1 -0.000000379 0.000002138 0.000000258 34 1 -0.000000093 0.000000869 -0.000000382 35 1 -0.000000327 0.000000847 0.000001393 36 1 -0.000000061 0.000000182 0.000000229 37 1 0.000000339 -0.000001133 -0.000001098 38 1 0.000000445 -0.000002042 -0.000000750 39 1 0.000000526 -0.000003030 -0.000000283 40 1 0.000000225 -0.000002393 0.000001221 41 1 0.000000125 -0.000001437 0.000000761 42 1 -0.000000180 0.000001074 0.000000020 43 1 -0.000000065 0.000001026 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003804 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000029 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 119 121 181 DE= -3.18D-12 DEPred=-5.44D-12 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00059 0.00231 0.00384 0.00649 0.00853 Eigenvalues --- 0.01135 0.01545 0.01625 0.01707 0.01769 Eigenvalues --- 0.01823 0.01916 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02192 Eigenvalues --- 0.02206 0.02206 0.02253 0.02272 0.02359 Eigenvalues --- 0.02500 0.02572 0.02576 0.02622 0.02999 Eigenvalues --- 0.03148 0.03612 0.04863 0.05319 0.05707 Eigenvalues --- 0.05992 0.06116 0.06799 0.07111 0.07499 Eigenvalues --- 0.07875 0.08177 0.09171 0.10555 0.12313 Eigenvalues --- 0.12990 0.14387 0.15506 0.15863 0.15923 Eigenvalues --- 0.15980 0.16000 0.16007 0.16038 0.16099 Eigenvalues --- 0.16485 0.17013 0.18398 0.19390 0.21183 Eigenvalues --- 0.22006 0.22209 0.22896 0.23190 0.23856 Eigenvalues --- 0.24038 0.24349 0.24414 0.24797 0.24987 Eigenvalues --- 0.25388 0.25611 0.26036 0.27638 0.28712 Eigenvalues --- 0.29585 0.30694 0.31336 0.31938 0.32598 Eigenvalues --- 0.33286 0.34200 0.34365 0.34722 0.34902 Eigenvalues --- 0.35121 0.35249 0.35330 0.35363 0.35419 Eigenvalues --- 0.35453 0.35541 0.35619 0.35826 0.35983 Eigenvalues --- 0.36129 0.38052 0.39234 0.40280 0.42383 Eigenvalues --- 0.42537 0.44790 0.45648 0.46131 0.46376 Eigenvalues --- 0.46969 0.47696 0.48574 0.49053 0.50310 Eigenvalues --- 0.50683 0.51667 0.52037 0.52182 0.54012 Eigenvalues --- 0.55116 0.55571 0.56960 0.59085 0.61077 Eigenvalues --- 0.64312 0.70217 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.17976462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85058 0.14942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 0.00000 0.00000 0.00000 -0.12654 D76 3.00203 0.00000 0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 0.00000 0.00000 0.00000 1.19190 D78 -1.96272 0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74183 D80 0.38674 0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D84 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D85 -3.01777 0.00000 0.00000 -0.00000 -0.00000 -3.01778 D86 0.12472 0.00000 0.00000 -0.00000 -0.00000 0.12472 D87 0.13192 0.00000 0.00000 -0.00000 -0.00000 0.13192 D88 -3.00877 0.00000 0.00000 -0.00000 -0.00000 -3.00877 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 0.00000 3.12912 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000007 0.000004 NO Predicted change in Energy=-2.797541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612524 5.315350 7.281438 2 9 0 -1.115670 7.945766 3.831380 3 9 0 3.888847 9.618390 3.864487 4 8 0 3.105110 5.629125 4.901140 5 1 0 3.257158 5.388173 3.965633 6 7 0 5.277038 7.434535 0.956556 7 7 0 4.369505 6.034449 2.467806 8 7 0 4.958074 7.079238 3.088878 9 7 0 2.047217 7.544764 8.477739 10 7 0 -0.367768 9.397654 15.460549 11 6 0 4.583828 6.294005 1.190467 12 6 0 5.490513 7.902988 2.173886 13 6 0 4.934252 7.174479 4.540269 14 6 0 3.530671 6.931664 5.060431 15 6 0 2.415903 8.011400 4.920379 16 6 0 1.057804 7.521370 4.582114 17 6 0 0.114235 8.377757 4.147393 18 6 0 0.348393 9.808758 4.259105 19 6 0 1.637485 10.186827 4.203010 20 6 0 2.661767 9.350699 4.358444 21 6 0 3.062564 7.583971 6.292789 22 6 0 2.279416 6.924839 7.358521 23 6 0 0.980539 5.534053 8.859944 24 6 0 1.311193 6.769193 9.346582 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332393 6.522232 11.641469 27 6 0 -0.010204 7.052503 12.874988 28 6 0 0.268335 8.396475 13.151349 29 6 0 0.890118 9.200400 12.190029 30 6 0 1.227032 8.659673 10.958169 31 6 0 -0.084021 8.951168 14.430546 32 1 0 4.227281 5.638200 0.409534 33 1 0 6.007544 8.813885 2.438660 34 1 0 0.825976 6.470167 4.700517 35 1 0 -0.477055 10.446080 4.570782 36 1 0 3.689897 8.376076 6.689435 37 1 0 0.405233 4.750886 9.331437 38 1 0 0.122433 5.476894 11.442741 39 1 0 -0.487461 6.433558 13.626226 40 1 0 1.104080 10.240012 12.411367 41 1 0 1.708317 9.272534 10.205439 42 1 0 5.317385 8.152130 4.821914 43 1 0 5.576978 6.395830 4.960042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124942 0.000000 3 F 5.947550 5.276738 0.000000 4 O 2.827028 4.932160 4.195608 0.000000 5 H 3.701985 5.067636 4.278317 0.977931 0.000000 6 N 7.610765 7.027993 3.892603 4.851445 4.161977 7 N 5.593666 5.966541 3.876387 2.772020 1.974455 8 N 5.646377 6.180013 2.862186 2.969949 2.553726 9 N 2.567173 5.635007 5.382715 4.192955 5.145284 10 N 9.353321 11.743292 12.354600 11.737283 12.702328 11 C 6.847360 6.495153 4.322605 4.049415 3.206576 12 C 6.915328 6.811078 2.892416 4.277676 3.810844 13 C 4.690869 6.139949 2.742673 2.421592 2.516692 14 C 3.350318 4.911970 2.962611 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480043 2.915574 16 C 3.529956 2.338312 3.595453 2.806034 3.125338 17 C 4.630923 1.341323 3.983328 4.131397 4.341499 18 C 5.560867 2.407731 3.567461 5.047874 5.299869 19 C 5.762693 3.569359 2.346561 4.838797 5.070184 20 C 5.092038 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862826 3.273874 2.399984 3.205472 22 C 1.743887 5.000963 4.696143 2.898167 3.850846 23 C 1.714327 5.957928 7.077757 4.493882 5.399866 24 C 2.543478 6.139336 6.694444 4.927459 5.886307 25 C 3.989183 7.168907 7.759401 6.383228 7.345736 26 C 4.701613 8.069747 9.094834 7.342863 8.292093 27 C 6.077726 9.154607 10.147685 8.678332 9.634431 28 C 6.764320 9.432944 10.042260 9.152676 10.117328 29 C 6.301567 8.687019 8.858992 8.413567 9.368919 30 C 4.985123 7.535850 7.637062 7.028443 7.982461 31 C 8.197999 10.696609 11.307982 10.583767 11.548715 32 H 7.359636 6.751371 5.281396 4.629672 3.694521 33 H 7.416768 7.309821 2.677515 4.962925 4.650997 34 H 2.934861 2.588973 4.471178 2.437633 2.760691 35 H 6.167527 2.684421 4.499447 6.011996 6.316089 36 H 3.746196 5.607773 3.092451 3.329522 4.066193 37 H 2.445131 6.539956 8.106522 5.261956 6.109948 38 H 4.422997 8.096977 9.421666 7.191111 8.108114 39 H 6.776183 9.930782 11.161844 9.469995 10.413552 40 H 7.129304 9.154618 9.010577 9.037030 9.975295 41 H 4.921206 7.096749 6.714313 6.584911 7.511481 42 H 5.274711 6.512138 2.259934 3.356485 3.552072 43 H 4.719451 6.961877 3.799331 2.588714 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617656 6.142445 0.000000 10 N 15.687048 14.232507 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420317 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609450 2.431812 1.454707 4.896505 12.341250 14 C 4.488259 2.868857 2.438500 3.775516 11.377231 15 C 4.922474 3.706751 3.268938 3.606729 10.989345 16 C 5.563644 4.201022 4.199683 4.019376 11.130726 17 C 6.142120 5.139982 5.125367 4.814789 11.369258 18 C 6.390251 5.798577 5.483509 5.080211 11.231840 19 C 5.600082 5.264703 4.682383 5.041992 11.461937 20 C 4.699379 4.181912 3.470499 4.539567 11.508129 21 C 5.779412 4.328927 3.756696 2.409663 9.955121 22 C 7.087361 5.392621 5.042708 1.300335 8.874979 23 C 9.194306 7.252235 7.177297 2.307994 7.766166 24 C 9.303931 7.563774 7.249464 1.377726 6.863549 25 C 10.631858 8.976231 8.576402 2.459623 5.388564 26 C 11.808860 10.034555 9.739302 3.741040 4.831527 27 C 13.044152 11.337007 10.975084 4.879662 3.508947 28 C 13.218374 11.684898 11.179539 5.072718 2.596034 29 C 12.188283 10.800509 10.192083 4.226240 3.509628 30 C 10.859824 9.426198 8.851226 2.840468 4.833159 31 C 14.580450 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572257 16.179648 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895694 4.210872 4.476895 4.112614 11.214878 35 H 7.432470 6.882887 6.562949 5.482144 10.940666 36 H 6.022575 4.875165 4.031634 2.566614 9.718061 37 H 10.053611 8.029472 8.069643 3.351218 7.730201 38 H 11.847463 9.944744 9.784577 4.095377 5.635197 39 H 13.955355 12.176196 11.878824 5.845193 3.487826 40 H 12.509874 11.279368 10.571309 4.860792 3.489042 41 H 10.082452 8.799891 8.125079 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126535 43 H 4.146899 2.792817 2.085987 5.114045 12.434292 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621684 1.516433 0.000000 15 C 4.643445 4.124101 2.680859 1.558253 0.000000 16 C 5.044059 5.059062 3.892163 2.586814 1.482898 17 C 5.750016 5.746695 4.983452 3.820583 2.455483 18 C 6.301503 5.866984 5.296092 4.364250 2.818222 19 C 5.736760 4.917224 4.478466 3.862047 2.419304 20 C 4.803517 3.856160 3.151696 2.664491 1.473072 21 C 5.478316 4.791876 2.596580 1.470828 1.576190 22 C 6.614617 6.176437 3.879822 2.616659 2.672786 23 C 8.507767 8.405659 6.081319 4.784641 4.870081 24 C 8.801031 8.378531 6.032534 4.829448 4.728080 25 C 10.201199 9.648699 7.309966 6.184378 5.971423 26 C 11.284956 10.869583 8.487024 7.328484 7.192474 27 C 12.578095 12.062123 9.691753 8.580193 8.371457 28 C 12.888233 12.166322 9.869892 8.845986 8.515234 29 C 11.961646 11.098200 8.886969 7.934157 7.522603 30 C 10.595870 9.793543 7.559017 6.563237 6.187777 31 C 14.288073 13.505549 11.231976 10.244191 9.878060 32 H 1.080307 3.136552 4.463511 4.877413 5.409333 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145186 5.494975 4.171291 2.767289 2.225221 35 H 7.367414 6.915511 6.323492 5.352825 3.797248 36 H 5.947502 4.884283 2.758835 2.182964 2.210341 37 H 9.279939 9.328792 7.024323 5.724129 5.842190 38 H 11.210746 10.982436 8.583677 7.380130 7.363758 39 H 13.430769 13.001981 10.606534 9.474510 9.311868 40 H 12.393071 11.380180 9.274799 8.418418 7.924802 41 H 9.920177 8.982567 6.848551 5.939003 5.479325 42 H 4.144652 2.665352 1.087160 2.176873 2.906561 43 H 3.899539 3.168859 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731684 4.056140 3.629446 2.650219 22 C 3.091379 4.136463 4.653195 4.583655 3.877043 23 C 4.717545 5.571829 6.311928 6.615656 6.136515 24 C 4.830128 5.572410 6.004029 6.184094 5.776655 25 C 6.089655 6.658290 6.901679 7.105773 6.845821 26 C 7.166519 7.723454 8.080891 8.394235 8.152832 27 C 8.374500 8.828517 9.053120 9.367073 9.216977 28 C 8.649906 9.005294 9.004052 9.227822 9.162655 29 C 7.792794 8.121744 7.972648 8.082330 8.030882 30 C 6.479078 6.906842 6.853456 6.937784 6.789136 31 C 10.016971 10.301036 10.216685 10.444756 10.447307 32 H 5.567973 6.196281 6.874483 6.464325 5.641575 33 H 5.546613 6.151509 6.027419 4.908698 3.894607 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387178 4.373183 3.697772 2.727721 37 H 5.536922 6.333497 7.163369 7.574210 7.140090 38 H 7.219626 7.850934 8.391706 8.768839 8.464151 39 H 9.239434 9.694856 9.991676 10.363369 10.213674 40 H 8.287965 8.528836 8.198562 8.225841 8.250263 41 H 5.925499 6.327847 6.123383 6.072076 5.924739 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305179 7.330623 9.053265 9.468555 10.898851 33 H 5.003989 6.455422 8.789822 8.599760 9.773835 34 H 2.962805 3.063364 4.266267 4.680894 6.028088 35 H 4.866814 5.269608 6.682029 6.286939 6.999405 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199574 7.344299 43 H 3.083857 4.111748 6.089265 6.130095 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920907 13.241755 13.624800 12.751705 11.375609 33 H 11.052181 12.175086 12.160365 11.019376 9.770318 34 H 6.958674 8.237735 8.685516 7.971893 6.641761 35 H 8.126894 8.982993 8.853396 7.840524 6.847911 36 H 6.263562 7.328278 7.311897 6.226942 4.936418 37 H 2.911910 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603083 9.718251 9.743311 8.659601 7.392038 43 H 8.494888 9.710520 9.964025 9.061180 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038346 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082506 5.538373 6.120266 0.000000 35 H 9.980190 7.909643 7.018548 4.186001 0.000000 36 H 8.631222 6.871819 4.861302 3.973704 5.112445 37 H 6.624399 9.746575 9.767509 4.957657 7.475126 38 H 4.586958 11.773166 11.262482 6.851214 8.501530 39 H 2.673584 14.054975 13.153429 9.021903 9.904621 40 H 2.673909 13.227813 11.204137 8.587565 8.001076 41 H 4.600791 10.747712 8.889127 6.239868 6.156495 42 H 11.051673 5.193964 2.567906 4.797551 6.237051 43 H 11.325508 4.806538 3.519907 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612561 2.250481 0.000000 39 H 8.327230 4.698245 2.460648 0.000000 40 H 6.549902 6.332840 4.958746 4.300927 0.000000 41 H 4.134317 4.786148 4.295675 4.958125 2.483391 42 H 2.487269 7.485553 8.830615 10.684832 8.928101 43 H 3.236240 6.968636 8.521848 10.577410 9.502989 41 42 43 41 H 0.000000 42 H 6.577463 0.000000 43 H 7.124336 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333312012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000007 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2489 1738. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000158 -0.000000191 -0.000000926 2 9 -0.000000225 0.000001154 0.000000406 3 9 -0.000000349 0.000001399 0.000000691 4 8 -0.000000040 0.000000895 -0.000000884 5 1 -0.000000077 0.000001339 -0.000001021 6 7 -0.000000345 0.000002710 -0.000000265 7 7 -0.000000233 0.000002082 -0.000000838 8 7 -0.000000244 0.000001809 -0.000000427 9 7 0.000000123 -0.000000699 -0.000000008 10 7 0.000000507 -0.000003824 0.000000946 11 6 -0.000000271 0.000002510 -0.000000715 12 6 -0.000000426 0.000002247 -0.000000094 13 6 -0.000000103 0.000001144 -0.000000410 14 6 -0.000000118 0.000000857 -0.000000394 15 6 -0.000000160 0.000000810 0.000000198 16 6 -0.000000174 0.000000965 -0.000000012 17 6 -0.000000243 0.000000929 0.000000478 18 6 -0.000000327 0.000001151 0.000001108 19 6 -0.000000303 0.000001055 0.000001172 20 6 -0.000000254 0.000001184 0.000000696 21 6 -0.000000097 0.000000347 -0.000000041 22 6 0.000000075 -0.000000168 -0.000000298 23 6 0.000000227 -0.000000885 -0.000000804 24 6 0.000000232 -0.000001098 -0.000000281 25 6 0.000000271 -0.000001682 -0.000000020 26 6 0.000000408 -0.000002107 -0.000000348 27 6 0.000000443 -0.000002757 -0.000000094 28 6 0.000000400 -0.000002806 0.000000446 29 6 0.000000311 -0.000002291 0.000000709 30 6 0.000000205 -0.000001809 0.000000512 31 6 0.000000408 -0.000003288 0.000000830 32 1 -0.000000315 0.000002879 -0.000000985 33 1 -0.000000391 0.000002133 0.000000255 34 1 -0.000000083 0.000000863 -0.000000401 35 1 -0.000000332 0.000000850 0.000001451 36 1 -0.000000051 0.000000195 0.000000239 37 1 0.000000327 -0.000001133 -0.000001092 38 1 0.000000433 -0.000002052 -0.000000755 39 1 0.000000535 -0.000003020 -0.000000296 40 1 0.000000227 -0.000002404 0.000001223 41 1 0.000000124 -0.000001434 0.000000760 42 1 -0.000000179 0.000001095 0.000000034 43 1 -0.000000075 0.000001046 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001121 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 0.000000043 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 119 121 182 DE= 5.91D-12 DEPred=-2.80D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00062 0.00240 0.00376 0.00646 0.00853 Eigenvalues --- 0.01125 0.01553 0.01626 0.01707 0.01778 Eigenvalues --- 0.01824 0.01918 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02211 0.02253 0.02273 0.02361 Eigenvalues --- 0.02499 0.02572 0.02575 0.02622 0.02999 Eigenvalues --- 0.03159 0.03612 0.04888 0.05339 0.05706 Eigenvalues --- 0.05979 0.06110 0.06800 0.07103 0.07499 Eigenvalues --- 0.07875 0.08172 0.09172 0.10556 0.12328 Eigenvalues --- 0.12993 0.14386 0.15509 0.15866 0.15925 Eigenvalues --- 0.15981 0.16000 0.16006 0.16039 0.16102 Eigenvalues --- 0.16485 0.17020 0.18400 0.19376 0.21179 Eigenvalues --- 0.22006 0.22212 0.22901 0.23193 0.23861 Eigenvalues --- 0.24040 0.24349 0.24407 0.24801 0.24988 Eigenvalues --- 0.25393 0.25632 0.26045 0.27636 0.28748 Eigenvalues --- 0.29598 0.30689 0.31358 0.31972 0.32598 Eigenvalues --- 0.33293 0.34279 0.34372 0.34720 0.34912 Eigenvalues --- 0.35121 0.35259 0.35329 0.35362 0.35419 Eigenvalues --- 0.35453 0.35542 0.35617 0.35825 0.35983 Eigenvalues --- 0.36130 0.38120 0.39217 0.40278 0.42379 Eigenvalues --- 0.42535 0.44858 0.45647 0.46134 0.46374 Eigenvalues --- 0.46976 0.47744 0.48577 0.49091 0.50355 Eigenvalues --- 0.50687 0.51678 0.52048 0.52179 0.53993 Eigenvalues --- 0.55148 0.55559 0.56966 0.59117 0.61049 Eigenvalues --- 0.64311 0.70029 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.62226891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.18347468D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00001 -0.00001 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 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2.10045 A63 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A68 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 -0.00000 -0.00000 2.10586 A74 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12688 0.00000 0.00000 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1.21800 D23 2.29768 -0.00000 0.00000 -0.00000 -0.00000 2.29768 D24 0.14554 -0.00000 0.00000 0.00000 0.00000 0.14554 D25 -1.93167 0.00000 0.00000 0.00000 0.00000 -1.93167 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20272 -0.00000 0.00000 -0.00001 -0.00001 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00001 -0.00001 -1.30147 D32 -2.60509 -0.00000 0.00000 -0.00001 -0.00001 -2.60510 D33 -2.97224 0.00000 0.00000 -0.00001 -0.00001 -2.97225 D34 0.80677 -0.00000 0.00000 -0.00001 -0.00001 0.80675 D35 -0.49686 0.00000 0.00000 -0.00001 -0.00001 -0.49687 D36 -0.86949 -0.00000 0.00000 -0.00001 -0.00001 -0.86950 D37 2.90952 -0.00000 0.00000 -0.00002 -0.00002 2.90951 D38 1.60589 -0.00000 0.00000 -0.00001 -0.00001 1.60588 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04159 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00001 0.00001 2.45297 D42 -0.06661 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87809 -0.00000 0.00000 -0.00002 -0.00002 -2.87812 D48 0.27821 -0.00000 0.00000 -0.00002 -0.00002 0.27819 D49 -0.28932 -0.00000 0.00000 -0.00002 -0.00002 -0.28933 D50 2.86698 -0.00000 0.00000 -0.00001 -0.00001 2.86697 D51 2.28820 -0.00000 0.00000 -0.00003 -0.00003 2.28817 D52 -0.83869 -0.00000 0.00000 -0.00002 -0.00002 -0.83871 D53 0.07751 0.00000 0.00000 0.00003 0.00003 0.07754 D54 3.07447 0.00000 0.00000 0.00002 0.00002 3.07449 D55 -2.46940 0.00000 0.00000 0.00002 0.00002 -2.46937 D56 0.52756 0.00000 0.00000 0.00002 0.00002 0.52758 D57 1.24706 0.00000 0.00000 0.00003 0.00003 1.24710 D58 -2.03916 0.00000 0.00000 0.00003 0.00003 -2.03914 D59 -0.20141 0.00000 0.00000 0.00001 0.00001 -0.20140 D60 -2.55545 0.00000 0.00000 0.00001 0.00001 -2.55544 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00001 0.00001 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00001 0.00001 -2.82938 D68 0.51823 0.00000 0.00000 0.00001 0.00001 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00001 0.00001 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 -0.00000 0.00000 -0.00001 -0.00001 2.64563 D73 2.73691 0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 0.00000 0.00000 -0.00001 -0.00001 -0.25401 D75 -0.12654 -0.00000 0.00000 -0.00001 -0.00001 -0.12655 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19190 -0.00000 0.00000 -0.00001 -0.00001 1.19188 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96273 D79 -2.74183 -0.00000 0.00000 -0.00001 -0.00001 -2.74184 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01778 0.00000 0.00000 0.00002 0.00002 -3.01775 D86 0.12472 0.00000 0.00000 0.00002 0.00002 0.12474 D87 0.13192 0.00000 0.00000 0.00002 0.00002 0.13195 D88 -3.00877 0.00000 0.00000 0.00002 0.00002 -3.00875 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.613568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315363 7.281423 2 9 0 -1.115690 7.945791 3.831401 3 9 0 3.888829 9.618387 3.864445 4 8 0 3.105101 5.629131 4.901134 5 1 0 3.257160 5.388173 3.965631 6 7 0 5.277077 7.434503 0.956560 7 7 0 4.369533 6.034428 2.467814 8 7 0 4.958085 7.079230 3.088882 9 7 0 2.047208 7.544769 8.477733 10 7 0 -0.367744 9.397637 15.460560 11 6 0 4.583874 6.293969 1.190476 12 6 0 5.490530 7.902973 2.173887 13 6 0 4.934246 7.174486 4.540271 14 6 0 3.530661 6.931671 5.060424 15 6 0 2.415896 8.011405 4.920366 16 6 0 1.057793 7.521380 4.582105 17 6 0 0.114221 8.377774 4.147406 18 6 0 0.348384 9.808775 4.259133 19 6 0 1.637477 10.186834 4.203022 20 6 0 2.661759 9.350704 4.358431 21 6 0 3.062551 7.583980 6.292781 22 6 0 2.279401 6.924848 7.358512 23 6 0 0.980518 5.534064 8.859931 24 6 0 1.311182 6.769199 9.346574 25 6 0 0.950138 7.317848 10.667411 26 6 0 0.332412 6.522225 11.641472 27 6 0 -0.010178 7.052491 12.874995 28 6 0 0.268345 8.396467 13.151353 29 6 0 0.890106 9.200401 12.190025 30 6 0 1.227013 8.659678 10.958162 31 6 0 -0.084004 8.951155 14.430554 32 1 0 4.227344 5.638151 0.409546 33 1 0 6.007549 8.813877 2.438657 34 1 0 0.825964 6.470176 4.700497 35 1 0 -0.477055 10.446096 4.570832 36 1 0 3.689882 8.376084 6.689428 37 1 0 0.405206 4.750899 9.331422 38 1 0 0.122467 5.476883 11.442747 39 1 0 -0.487416 6.433539 13.626239 40 1 0 1.104055 10.240016 12.411360 41 1 0 1.708281 9.272546 10.205426 42 1 0 5.317370 8.152144 4.821910 43 1 0 5.576973 6.395846 4.960060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124921 0.000000 3 F 5.947557 5.276730 0.000000 4 O 2.827028 4.932172 4.195608 0.000000 5 H 3.701985 5.067666 4.278312 0.977931 0.000000 6 N 7.610767 7.028057 3.892606 4.851444 4.161975 7 N 5.593668 5.966602 3.876392 2.772021 1.974455 8 N 5.646378 6.180049 2.862189 2.969949 2.553724 9 N 2.567173 5.634992 5.382740 4.192954 5.145284 10 N 9.353320 11.743281 12.354636 11.737281 12.702328 11 C 6.847364 6.495231 4.322610 4.049416 3.206575 12 C 6.915329 6.811117 2.892417 4.277675 3.810841 13 C 4.690870 6.139962 2.742680 2.421594 2.516693 14 C 3.350319 4.911976 2.962617 1.379523 1.912004 15 C 3.672693 3.696248 2.422168 2.480041 2.915577 16 C 3.529947 2.338313 3.595448 2.806040 3.125352 17 C 4.630903 1.341323 3.983322 4.131406 4.341523 18 C 5.560843 2.407732 3.567461 5.047879 5.299890 19 C 5.762674 3.569356 2.346562 4.838796 5.070195 20 C 5.092034 4.064561 1.349584 3.786977 4.026220 21 C 2.868220 4.862817 3.273891 2.399985 3.205474 22 C 1.743887 5.000948 4.696160 2.898166 3.850847 23 C 1.714327 5.957905 7.077772 4.493881 5.399866 24 C 2.543478 6.139317 6.694466 4.927458 5.886307 25 C 3.989182 7.168890 7.759428 6.383226 7.345736 26 C 4.701612 8.069743 9.094860 7.342859 8.292090 27 C 6.077725 9.154603 10.147714 8.678328 9.634429 28 C 6.764319 9.432930 10.042293 9.152674 10.117328 29 C 6.301567 8.686994 8.859026 8.413567 9.368921 30 C 4.985123 7.535822 7.637094 7.028443 7.982464 31 C 8.197998 10.696597 11.308018 10.583765 11.548715 32 H 7.359641 6.751467 5.281402 4.629674 3.694522 33 H 7.416769 7.309845 2.677514 4.962923 4.650993 34 H 2.934861 2.588975 4.471170 2.437638 2.760700 35 H 6.167492 2.684425 4.499448 6.011997 6.316107 36 H 3.746197 5.607762 3.092479 3.329522 4.066194 37 H 2.445132 6.539930 8.106535 5.261955 6.109948 38 H 4.422996 8.096983 9.421688 7.191104 8.108109 39 H 6.776182 9.930785 11.161873 9.469990 10.413549 40 H 7.129304 9.154586 9.010613 9.037032 9.975299 41 H 4.921205 7.096710 6.714346 6.584914 7.511486 42 H 5.274713 6.512138 2.259942 3.356487 3.552071 43 H 4.719452 6.961891 3.799338 2.588720 2.717688 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186101 6.617661 6.142446 0.000000 10 N 15.687062 14.232513 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816860 15.420331 12 C 1.321707 2.198746 1.341367 7.191888 14.597571 13 C 3.609450 2.431812 1.454708 4.896499 12.341240 14 C 4.488263 2.868863 2.438502 3.775516 11.377231 15 C 4.922493 3.706770 3.268947 3.606735 10.989358 16 C 5.563675 4.201056 4.199701 4.019379 11.130736 17 C 6.142177 5.140037 5.125399 4.814776 11.369251 18 C 6.390318 5.798633 5.483543 5.080188 11.231824 19 C 5.600137 5.264746 4.682409 5.041978 11.461933 20 C 4.699409 4.181938 3.470514 4.539573 11.508144 21 C 5.779422 4.328935 3.756699 2.409663 9.955122 22 C 7.087368 5.392626 5.042710 1.300335 8.874979 23 C 9.194311 7.252237 7.177297 2.307995 7.766165 24 C 9.303939 7.563778 7.249465 1.377726 6.863549 25 C 10.631868 8.976236 8.576402 2.459623 5.388564 26 C 11.808865 10.034555 9.739297 3.741038 4.831527 27 C 13.044160 11.337008 10.975080 4.879661 3.508947 28 C 13.218386 11.684903 11.179539 5.072718 2.596034 29 C 12.188300 10.800518 10.192087 4.226242 3.509628 30 C 10.859839 9.426207 8.851231 2.840470 4.833159 31 C 14.580464 13.093832 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572271 16.179667 33 H 2.152411 3.226342 2.129124 7.332487 14.510517 34 H 5.895710 4.210894 4.476904 4.112626 11.214898 35 H 7.432543 6.882944 6.562981 5.482105 10.940631 36 H 6.022585 4.875172 4.031638 2.566612 9.718059 37 H 10.053614 8.029473 8.069643 3.351218 7.730198 38 H 11.847463 9.944739 9.784569 4.095374 5.635197 39 H 13.955360 12.176194 11.878818 5.845192 3.487826 40 H 12.509895 11.279380 10.571316 4.860794 3.489042 41 H 10.082471 8.799904 8.125089 2.466781 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126527 43 H 4.146896 2.792816 2.085987 5.114029 12.434264 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061086 3.621686 1.516433 0.000000 15 C 4.643469 4.124110 2.680857 1.558250 0.000000 16 C 5.044099 5.059080 3.892169 2.586817 1.482899 17 C 5.750085 5.746731 4.983462 3.820586 2.455484 18 C 6.301578 5.867026 5.296097 4.364250 2.818221 19 C 5.736819 4.917258 4.478467 3.862043 2.419300 20 C 4.803550 3.856177 3.151696 2.664490 1.473073 21 C 5.478327 4.791881 2.596578 1.470829 1.576190 22 C 6.614626 6.176440 3.879819 2.616659 2.672787 23 C 8.507772 8.405660 6.081317 4.784641 4.870082 24 C 8.801040 8.378534 6.032528 4.829448 4.728084 25 C 10.201209 9.648703 7.309959 6.184378 5.971431 26 C 11.284962 10.869582 8.487012 7.328481 7.192484 27 C 12.578103 12.062124 9.691741 8.580190 8.371468 28 C 12.888245 12.166327 9.869883 8.845986 8.515244 29 C 11.961662 11.098209 8.886965 7.934160 7.522612 30 C 10.595886 9.793552 7.559014 6.563240 6.187784 31 C 14.288086 13.505555 11.231967 10.244191 9.878072 32 H 1.080307 3.136552 4.463511 4.877420 5.409361 33 H 3.151943 1.080351 2.873389 4.068334 4.438786 34 H 5.145210 5.494983 4.171295 2.767292 2.225221 35 H 7.367494 6.915554 6.323492 5.352819 3.797244 36 H 5.947512 4.884289 2.758832 2.182965 2.210342 37 H 9.279943 9.328794 7.024322 5.724129 5.842189 38 H 11.210747 10.982431 8.583661 7.380125 7.363767 39 H 13.430774 13.001979 10.606519 9.474507 9.311880 40 H 12.393090 11.380193 9.274798 8.418422 7.924811 41 H 9.920196 8.982581 6.848553 5.939008 5.479330 42 H 4.144652 2.665351 1.087161 2.176872 2.906554 43 H 3.899537 3.168858 1.093435 2.117681 3.550213 16 17 18 19 20 16 C 0.000000 17 C 1.346366 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753977 2.365608 1.344558 0.000000 20 C 2.443188 2.735156 2.360379 1.331322 0.000000 21 C 2.636168 3.731674 4.056123 3.629432 2.650218 22 C 3.091377 4.136448 4.653172 4.583638 3.877043 23 C 4.717541 5.571809 6.311901 6.615639 6.136516 24 C 4.830129 5.572395 6.004004 6.184079 5.776660 25 C 6.089660 6.658278 6.901655 7.105761 6.845829 26 C 7.166530 7.723451 8.080879 8.394230 8.152843 27 C 8.374512 8.828515 9.053108 9.367070 9.216990 28 C 8.649914 9.005285 9.004032 9.227815 9.162667 29 C 7.792797 8.121726 7.972618 8.082316 8.030891 30 C 6.479079 6.906821 6.853423 6.937766 6.789143 31 C 10.016981 10.301029 10.216667 10.444750 10.447321 32 H 5.568021 6.196363 6.874573 6.464395 5.641614 33 H 5.546621 6.151531 6.027445 4.908719 3.894615 34 H 1.082955 2.109839 3.401342 3.836611 3.432870 35 H 3.303007 2.192454 1.088433 2.161885 3.331239 36 H 3.478394 4.387167 4.373162 3.697756 2.727722 37 H 5.536916 6.333475 7.163341 7.574191 7.140089 38 H 7.219641 7.850939 8.391701 8.768838 8.464162 39 H 9.239450 9.694860 9.991670 10.363369 10.213688 40 H 8.287965 8.528814 8.198526 8.225824 8.250272 41 H 5.925493 6.327816 6.123338 6.072050 5.924743 42 H 4.312698 5.251535 5.268013 4.250247 2.950191 43 H 4.672544 5.867717 6.283113 5.519450 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507098 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306110 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305192 7.330634 9.053272 9.468567 10.898865 33 H 5.003992 6.455423 8.789823 8.599761 9.773837 34 H 2.962810 3.063372 4.266273 4.680906 6.028103 35 H 4.866788 5.269573 6.681987 6.286897 6.999363 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944664 38 H 6.293338 4.840449 2.722216 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039337 2.676203 2.146871 42 H 2.751451 4.143653 6.478290 6.199570 7.344293 43 H 3.083849 4.111738 6.089258 6.130079 7.404832 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920917 13.241767 13.624817 12.751725 11.375628 33 H 11.052179 12.175085 12.160368 11.019383 9.770326 34 H 6.958695 8.237758 8.685534 7.971906 6.641772 35 H 8.126866 8.982965 8.853357 7.840471 6.847855 36 H 6.263556 7.328273 7.311895 6.226943 4.936420 37 H 2.911911 4.245796 5.282118 5.310820 4.312795 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603073 9.718240 9.743304 8.659598 7.392037 43 H 8.494861 9.710492 9.964000 9.061162 7.747536 31 32 33 34 35 31 C 0.000000 32 H 15.038364 0.000000 33 H 13.451076 4.167933 0.000000 34 H 10.082525 5.538404 6.120268 0.000000 35 H 9.980153 7.909742 7.018575 4.186003 0.000000 36 H 8.631220 6.871831 4.861306 3.973708 5.112413 37 H 6.624396 9.746580 9.767510 4.957662 7.475083 38 H 4.586959 11.773171 11.262476 6.851239 8.501513 39 H 2.673584 14.054985 13.153425 9.021928 9.904601 40 H 2.673909 13.227836 11.204148 8.587575 8.001016 41 H 4.600791 10.747734 8.889139 6.239872 6.156425 42 H 11.051665 5.193965 2.567904 4.797549 6.237036 43 H 11.325481 4.806535 3.519906 4.758674 7.294332 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612553 2.250486 0.000000 39 H 8.327224 4.698245 2.460648 0.000000 40 H 6.549905 6.332836 4.958746 4.300927 0.000000 41 H 4.134323 4.786144 4.295675 4.958125 2.483391 42 H 2.487266 7.485554 8.830602 10.684819 8.928101 43 H 3.236228 6.968632 8.521817 10.577377 9.502974 41 42 43 41 H 0.000000 42 H 6.577467 0.000000 43 H 7.124328 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270200 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323069507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000042 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2777 1326. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2831 1363. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000128 -0.000000172 -0.000000977 2 9 -0.000000218 0.000001098 0.000000360 3 9 -0.000000272 0.000001397 0.000000804 4 8 0.000000018 0.000000930 -0.000000926 5 1 -0.000000060 0.000001299 -0.000001027 6 7 -0.000000466 0.000002788 -0.000000355 7 7 -0.000000104 0.000001930 -0.000000659 8 7 -0.000000399 0.000001703 -0.000000458 9 7 0.000000105 -0.000000626 -0.000000088 10 7 0.000000464 -0.000003775 0.000000934 11 6 -0.000000422 0.000002808 -0.000000642 12 6 -0.000000191 0.000002074 -0.000000079 13 6 -0.000000168 0.000001225 -0.000000447 14 6 -0.000000066 0.000000750 -0.000000389 15 6 -0.000000191 0.000001072 0.000000061 16 6 -0.000000172 0.000000850 0.000000135 17 6 -0.000000236 0.000001286 0.000000512 18 6 -0.000000336 0.000000700 0.000000997 19 6 -0.000000320 0.000001393 0.000001097 20 6 -0.000000351 0.000000996 0.000000799 21 6 0.000000039 0.000000235 0.000000009 22 6 0.000000012 -0.000000265 -0.000000187 23 6 0.000000353 -0.000000975 -0.000000818 24 6 0.000000199 -0.000001064 -0.000000371 25 6 0.000000287 -0.000001623 -0.000000042 26 6 0.000000330 -0.000002158 -0.000000230 27 6 0.000000459 -0.000002342 0.000000003 28 6 0.000000357 -0.000002754 0.000000540 29 6 0.000000142 -0.000002499 0.000001065 30 6 0.000000255 -0.000001746 0.000000546 31 6 0.000000557 -0.000003507 0.000000456 32 1 -0.000000390 0.000002936 -0.000000984 33 1 -0.000000379 0.000002158 0.000000242 34 1 -0.000000099 0.000000877 -0.000000360 35 1 -0.000000325 0.000000862 0.000001334 36 1 -0.000000040 0.000000188 0.000000220 37 1 0.000000343 -0.000001142 -0.000001094 38 1 0.000000429 -0.000002083 -0.000000797 39 1 0.000000523 -0.000003006 -0.000000366 40 1 0.000000255 -0.000002461 0.000001183 41 1 0.000000184 -0.000001443 0.000000712 42 1 -0.000000174 0.000001091 0.000000019 43 1 -0.000000059 0.000000995 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003775 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000090 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 119 121 183 DE= 2.41D-11 DEPred=-1.61D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00249 0.00379 0.00645 0.00853 Eigenvalues --- 0.01105 0.01557 0.01626 0.01703 0.01760 Eigenvalues --- 0.01823 0.01920 0.01971 0.02036 0.02096 Eigenvalues --- 0.02114 0.02144 0.02154 0.02181 0.02189 Eigenvalues --- 0.02204 0.02207 0.02253 0.02272 0.02360 Eigenvalues --- 0.02504 0.02565 0.02575 0.02622 0.02958 Eigenvalues --- 0.03145 0.03609 0.04865 0.05314 0.05700 Eigenvalues --- 0.05992 0.06142 0.06799 0.07096 0.07502 Eigenvalues --- 0.07875 0.08172 0.09171 0.10547 0.12292 Eigenvalues --- 0.12999 0.14400 0.15505 0.15862 0.15917 Eigenvalues --- 0.15979 0.15999 0.16006 0.16040 0.16096 Eigenvalues --- 0.16486 0.16975 0.18399 0.19328 0.21180 Eigenvalues --- 0.22006 0.22198 0.22888 0.23192 0.23855 Eigenvalues --- 0.24039 0.24349 0.24390 0.24800 0.24988 Eigenvalues --- 0.25386 0.25586 0.26023 0.27570 0.28689 Eigenvalues --- 0.29532 0.30668 0.31271 0.31897 0.32601 Eigenvalues --- 0.33266 0.34135 0.34371 0.34725 0.34884 Eigenvalues --- 0.35120 0.35222 0.35325 0.35363 0.35419 Eigenvalues --- 0.35453 0.35542 0.35620 0.35826 0.35983 Eigenvalues --- 0.36124 0.37844 0.39384 0.40299 0.42408 Eigenvalues --- 0.42539 0.44683 0.45647 0.46125 0.46371 Eigenvalues --- 0.46986 0.47541 0.48537 0.48940 0.50313 Eigenvalues --- 0.50686 0.51679 0.52035 0.52193 0.54203 Eigenvalues --- 0.55073 0.55620 0.56984 0.59042 0.61133 Eigenvalues --- 0.64313 0.70586 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.40532011D-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: 0.13856 0.86144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51583 0.00000 0.00000 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1.79462 -0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 0.00000 2.12491 A12 1.92463 0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 0.00000 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-0.00001 3.07448 D55 -2.46937 -0.00000 -0.00002 0.00001 -0.00001 -2.46938 D56 0.52758 -0.00000 -0.00001 0.00001 -0.00000 0.52757 D57 1.24710 -0.00000 -0.00003 0.00002 -0.00001 1.24709 D58 -2.03914 -0.00000 -0.00002 0.00002 -0.00001 -2.03914 D59 -0.20140 -0.00000 -0.00001 0.00001 -0.00000 -0.20141 D60 -2.55544 -0.00000 -0.00001 0.00001 -0.00000 -2.55544 D61 2.32336 -0.00000 0.00000 -0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 -0.00000 2.91858 D67 -2.82938 -0.00000 -0.00000 0.00000 -0.00000 -2.82938 D68 0.51823 -0.00000 -0.00001 0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00001 0.00000 -0.00000 -2.42568 D71 -0.27438 0.00000 0.00000 -0.00000 0.00000 -0.27438 D72 2.64563 0.00000 0.00001 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-0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.995978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612516 5.315357 7.281431 2 9 0 -1.115686 7.945773 3.831401 3 9 0 3.888828 9.618390 3.864454 4 8 0 3.105110 5.629130 4.901137 5 1 0 3.257166 5.388173 3.965633 6 7 0 5.277061 7.434515 0.956557 7 7 0 4.369528 6.034435 2.467812 8 7 0 4.958082 7.079236 3.088879 9 7 0 2.047212 7.544768 8.477734 10 7 0 -0.367755 9.397645 15.460554 11 6 0 4.583861 6.293980 1.190473 12 6 0 5.490520 7.902983 2.173883 13 6 0 4.934249 7.174489 4.540269 14 6 0 3.530666 6.931671 5.060426 15 6 0 2.415897 8.011402 4.920370 16 6 0 1.057796 7.521372 4.582110 17 6 0 0.114222 8.377762 4.147406 18 6 0 0.348381 9.808763 4.259128 19 6 0 1.637472 10.186829 4.203019 20 6 0 2.661756 9.350702 4.358434 21 6 0 3.062556 7.583979 6.292783 22 6 0 2.279410 6.924845 7.358515 23 6 0 0.980533 5.534058 8.859937 24 6 0 1.311189 6.769197 9.346577 25 6 0 0.950140 7.317848 10.667411 26 6 0 0.332384 6.522235 11.641462 27 6 0 -0.010210 7.052502 12.874983 28 6 0 0.268340 8.396471 13.151350 29 6 0 0.890131 9.200396 12.190034 30 6 0 1.227041 8.659671 10.958172 31 6 0 -0.084012 8.951162 14.430550 32 1 0 4.227328 5.638162 0.409543 33 1 0 6.007538 8.813888 2.438652 34 1 0 0.825971 6.470168 4.700507 35 1 0 -0.477062 10.446083 4.570822 36 1 0 3.689886 8.376085 6.689429 37 1 0 0.405227 4.750890 9.331430 38 1 0 0.122414 5.476899 11.442728 39 1 0 -0.487472 6.433559 13.626218 40 1 0 1.104102 10.240004 12.411377 41 1 0 1.708333 9.272531 10.205445 42 1 0 5.317373 8.152147 4.821907 43 1 0 5.576978 6.395849 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947556 5.276732 0.000000 4 O 2.827028 4.932169 4.195608 0.000000 5 H 3.701984 5.067660 4.278314 0.977931 0.000000 6 N 7.610765 7.028039 3.892604 4.851443 4.161974 7 N 5.593667 5.966588 3.876392 2.772020 1.974455 8 N 5.646377 6.180039 2.862189 2.969948 2.553724 9 N 2.567173 5.634993 5.382733 4.192955 5.145284 10 N 9.353321 11.743276 12.354625 11.737282 12.702328 11 C 6.847362 6.495211 4.322609 4.049415 3.206574 12 C 6.915328 6.811105 2.892416 4.277675 3.810840 13 C 4.690869 6.139959 2.742678 2.421593 2.516692 14 C 3.350318 4.911975 2.962615 1.379523 1.912004 15 C 3.672695 3.696247 2.422167 2.480042 2.915577 16 C 3.529950 2.338313 3.595449 2.806038 3.125349 17 C 4.630909 1.341323 3.983324 4.131404 4.341518 18 C 5.560850 2.407732 3.567461 5.047877 5.299886 19 C 5.762680 3.569357 2.346562 4.838796 5.070193 20 C 5.092036 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862819 3.273887 2.399984 3.205474 22 C 1.743887 5.000951 4.696155 2.898166 3.850846 23 C 1.714327 5.957909 7.077768 4.493881 5.399866 24 C 2.543478 6.139317 6.694460 4.927458 5.886307 25 C 3.989183 7.168889 7.759421 6.383227 7.345737 26 C 4.701613 8.069722 9.094851 7.342862 8.292092 27 C 6.077725 9.154583 10.147705 8.678331 9.634431 28 C 6.764320 9.432927 10.042283 9.152675 10.117328 29 C 6.301568 8.687009 8.859017 8.413566 9.368920 30 C 4.985123 7.535840 7.637087 7.028442 7.982463 31 C 8.197999 10.696593 11.308007 10.583766 11.548716 32 H 7.359639 6.751443 5.281401 4.629673 3.694521 33 H 7.416767 7.309836 2.677512 4.962923 4.650993 34 H 2.934861 2.588974 4.471172 2.437636 2.760699 35 H 6.167503 2.684424 4.499448 6.011997 6.316104 36 H 3.746197 5.607764 3.092472 3.329522 4.066194 37 H 2.445131 6.539936 8.106531 5.261954 6.109948 38 H 4.422997 8.096946 9.421680 7.191110 8.108113 39 H 6.776183 9.930754 11.161863 9.469994 10.413551 40 H 7.129305 9.154613 9.010604 9.037029 9.975296 41 H 4.921206 7.096746 6.714339 6.584911 7.511483 42 H 5.274713 6.512138 2.259940 3.356486 3.552071 43 H 4.719451 6.961888 3.799336 2.588719 2.717685 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186098 6.617660 6.142446 0.000000 10 N 15.687057 14.232511 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420326 12 C 1.321707 2.198747 1.341367 7.191886 14.597569 13 C 3.609449 2.431812 1.454707 4.896501 12.341244 14 C 4.488261 2.868861 2.438501 3.775516 11.377231 15 C 4.922487 3.706766 3.268944 3.606732 10.989352 16 C 5.563666 4.201049 4.199697 4.019375 11.130729 17 C 6.142161 5.140024 5.125390 4.814776 11.369247 18 C 6.390299 5.798620 5.483534 5.080191 11.231822 19 C 5.600121 5.264736 4.682402 5.041980 11.461930 20 C 4.699400 4.181933 3.470510 4.539570 11.508137 21 C 5.779419 4.328933 3.756698 2.409663 9.955122 22 C 7.087365 5.392625 5.042709 1.300335 8.874979 23 C 9.194309 7.252236 7.177296 2.307994 7.766166 24 C 9.303936 7.563777 7.249465 1.377726 6.863549 25 C 10.631865 8.976235 8.576403 2.459623 5.388564 26 C 11.808864 10.034557 9.739302 3.741040 4.831527 27 C 13.044158 11.337009 10.975084 4.879663 3.508947 28 C 13.218382 11.684902 11.179540 5.072718 2.596034 29 C 12.188294 10.800514 10.192083 4.226240 3.509628 30 C 10.859833 9.426203 8.851227 2.840468 4.833159 31 C 14.580459 13.093830 12.552303 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572267 16.179661 33 H 2.152411 3.226342 2.129124 7.332487 14.510516 34 H 5.895704 4.210889 4.476902 4.112620 11.214889 35 H 7.432523 6.882930 6.562972 5.482112 10.940632 36 H 6.022583 4.875170 4.031637 2.566613 9.718059 37 H 10.053611 8.029472 8.069642 3.351218 7.730200 38 H 11.847465 9.944744 9.784578 4.095378 5.635197 39 H 13.955360 12.176197 11.878824 5.845194 3.487826 40 H 12.509886 11.279375 10.571309 4.860792 3.489042 41 H 10.082463 8.799897 8.125080 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126531 43 H 4.146897 2.792815 2.085987 5.114034 12.434274 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621685 1.516433 0.000000 15 C 4.643463 4.124106 2.680857 1.558251 0.000000 16 C 5.044089 5.059074 3.892167 2.586816 1.482899 17 C 5.750068 5.746720 4.983459 3.820585 2.455484 18 C 6.301559 5.867013 5.296096 4.364250 2.818221 19 C 5.736804 4.917248 4.478467 3.862044 2.419301 20 C 4.803542 3.856171 3.151696 2.664490 1.473073 21 C 5.478324 4.791879 2.596579 1.470829 1.576190 22 C 6.614623 6.176438 3.879820 2.616659 2.672786 23 C 8.507769 8.405659 6.081317 4.784641 4.870081 24 C 8.801037 8.378533 6.032531 4.829448 4.728082 25 C 10.201206 9.648702 7.309962 6.184378 5.971427 26 C 11.284960 10.869585 8.487022 7.328484 7.192476 27 C 12.578101 12.062126 9.691750 8.580193 8.371460 28 C 12.888242 12.166325 9.869887 8.845986 8.515239 29 C 11.961657 11.098204 8.886962 7.934157 7.522611 30 C 10.595881 9.793547 7.559010 6.563237 6.187785 31 C 14.288082 13.505553 11.231970 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877418 5.409354 33 H 3.151943 1.080351 2.873390 4.068333 4.438783 34 H 5.145204 5.494980 4.171294 2.767291 2.225221 35 H 7.367474 6.915541 6.323492 5.352821 3.797245 36 H 5.947510 4.884287 2.758833 2.182965 2.210342 37 H 9.279940 9.328792 7.024322 5.724129 5.842189 38 H 11.210748 10.982437 8.583677 7.380131 7.363757 39 H 13.430773 13.001983 10.606531 9.474510 9.311870 40 H 12.393083 11.380185 9.274791 8.418418 7.924812 41 H 9.920190 8.982572 6.848543 5.939003 5.479335 42 H 4.144652 2.665351 1.087161 2.176873 2.906556 43 H 3.899537 3.168859 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735156 2.360379 1.331322 0.000000 21 C 2.636169 3.731676 4.056127 3.629436 2.650219 22 C 3.091377 4.136451 4.653178 4.583642 3.877043 23 C 4.717541 5.571812 6.311907 6.615643 6.136515 24 C 4.830126 5.572395 6.004007 6.184081 5.776658 25 C 6.089655 6.658276 6.901657 7.105761 6.845825 26 C 7.166515 7.723434 8.080865 8.394220 8.152834 27 C 8.374498 8.828499 9.053094 9.367060 9.216981 28 C 8.649908 9.005282 9.004032 9.227813 9.162662 29 C 7.792800 8.121738 7.972633 8.082325 8.030891 30 C 6.479084 6.906835 6.853441 6.937777 6.789144 31 C 10.016974 10.301025 10.216666 10.444748 10.447315 32 H 5.568009 6.196343 6.874551 6.464378 5.641605 33 H 5.546617 6.151522 6.027435 4.908711 3.894610 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478394 4.387170 4.373167 3.697760 2.727722 37 H 5.536917 6.333481 7.163348 7.574196 7.140090 38 H 7.219618 7.850910 8.391676 8.768821 8.464150 39 H 9.239430 9.694835 9.991648 10.363353 10.213676 40 H 8.287974 8.528834 8.198551 8.225840 8.250275 41 H 5.925509 6.327846 6.123374 6.072074 5.924751 42 H 4.312699 5.251536 5.268015 4.250250 2.950194 43 H 4.672542 5.867715 6.283113 5.519450 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306110 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772640 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305189 7.330631 9.053269 9.468563 10.898860 33 H 5.003990 6.455422 8.789822 8.599761 9.773837 34 H 2.962809 3.063369 4.266269 4.680900 6.028095 35 H 4.866795 5.269582 6.681997 6.286905 6.999368 36 H 1.085497 2.131483 4.486515 3.911615 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840452 2.722213 2.734423 2.162254 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896942 4.634909 3.406481 41 H 4.471471 3.734002 4.039340 2.676203 2.146871 42 H 2.751452 4.143654 6.478291 6.199572 7.344296 43 H 3.083851 4.111741 6.089260 6.130085 7.404840 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624811 12.751719 11.375623 33 H 11.052183 12.175088 12.160367 11.019378 9.770320 34 H 6.958677 8.237741 8.685525 7.971906 6.641774 35 H 8.126852 8.982952 8.853360 7.840494 6.847881 36 H 6.263562 7.328278 7.311896 6.226939 4.936415 37 H 2.911909 4.245795 5.282120 5.310824 4.312799 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603084 9.718250 9.743307 8.659595 7.392032 43 H 8.494879 9.710509 9.964009 9.061161 7.747533 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451075 4.167933 0.000000 34 H 10.082516 5.538396 6.120266 0.000000 35 H 9.980155 7.909718 7.018565 4.186002 0.000000 36 H 8.631221 6.871828 4.861305 3.973707 5.112421 37 H 6.624399 9.746577 9.767508 4.957659 7.475094 38 H 4.586958 11.773168 11.262485 6.851214 8.501485 39 H 2.673584 14.054981 13.153431 9.021906 9.904577 40 H 2.673909 13.227830 11.204139 8.587580 8.001052 41 H 4.600791 10.747729 8.889128 6.239884 6.156473 42 H 11.051669 5.193965 2.567905 4.797550 6.237040 43 H 11.325491 4.806535 3.519908 4.758672 7.294333 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612563 2.250479 0.000000 39 H 8.327231 4.698243 2.460647 0.000000 40 H 6.549898 6.332841 4.958746 4.300927 0.000000 41 H 4.134313 4.786149 4.295676 4.958125 2.483391 42 H 2.487267 7.485554 8.830618 10.684833 8.928093 43 H 3.236231 6.968632 8.521844 10.577400 9.502967 41 42 43 41 H 0.000000 42 H 6.577455 0.000000 43 H 7.124315 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326962115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000032 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000117 -0.000000234 -0.000001003 2 9 -0.000000282 0.000001095 0.000000367 3 9 -0.000000380 0.000001379 0.000000790 4 8 0.000000030 0.000000952 -0.000000894 5 1 -0.000000072 0.000001304 -0.000001036 6 7 -0.000000403 0.000002731 -0.000000340 7 7 -0.000000198 0.000001918 -0.000000746 8 7 -0.000000328 0.000001780 -0.000000397 9 7 0.000000056 -0.000000696 0.000000099 10 7 0.000000481 -0.000003785 0.000000968 11 6 -0.000000310 0.000002778 -0.000000690 12 6 -0.000000291 0.000002120 -0.000000172 13 6 -0.000000259 0.000001209 -0.000000308 14 6 -0.000000112 0.000000843 -0.000000394 15 6 -0.000000104 0.000000982 0.000000126 16 6 -0.000000143 0.000000880 0.000000101 17 6 -0.000000196 0.000001169 0.000000491 18 6 -0.000000285 0.000000963 0.000001005 19 6 -0.000000381 0.000001191 0.000001155 20 6 -0.000000246 0.000001065 0.000000739 21 6 0.000000057 0.000000279 -0.000000111 22 6 0.000000040 -0.000000230 -0.000000282 23 6 0.000000317 -0.000000837 -0.000000764 24 6 0.000000209 -0.000001035 -0.000000277 25 6 0.000000275 -0.000001653 -0.000000041 26 6 0.000000449 -0.000002093 -0.000000411 27 6 0.000000441 -0.000002673 -0.000000066 28 6 0.000000391 -0.000002765 0.000000469 29 6 0.000000268 -0.000002323 0.000000780 30 6 0.000000189 -0.000001897 0.000000487 31 6 0.000000450 -0.000003362 0.000000754 32 1 -0.000000343 0.000002919 -0.000000956 33 1 -0.000000395 0.000002139 0.000000253 34 1 -0.000000101 0.000000868 -0.000000389 35 1 -0.000000323 0.000000841 0.000001393 36 1 -0.000000068 0.000000171 0.000000237 37 1 0.000000339 -0.000001139 -0.000001104 38 1 0.000000456 -0.000002055 -0.000000751 39 1 0.000000541 -0.000003020 -0.000000288 40 1 0.000000213 -0.000002419 0.000001214 41 1 0.000000124 -0.000001432 0.000000745 42 1 -0.000000190 0.000001067 0.000000001 43 1 -0.000000034 0.000001006 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003785 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 0.000000118 RMS 0.000000034 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 119 121 184 DE= -3.55D-11 DEPred=-3.00D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00065 0.00248 0.00386 0.00651 0.00853 Eigenvalues --- 0.01145 0.01556 0.01628 0.01710 0.01780 Eigenvalues --- 0.01824 0.01920 0.01971 0.02037 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02187 0.02196 Eigenvalues --- 0.02206 0.02213 0.02253 0.02273 0.02361 Eigenvalues --- 0.02503 0.02574 0.02580 0.02623 0.03016 Eigenvalues --- 0.03165 0.03613 0.04885 0.05345 0.05711 Eigenvalues --- 0.06005 0.06132 0.06800 0.07113 0.07503 Eigenvalues --- 0.07875 0.08175 0.09173 0.10574 0.12347 Eigenvalues --- 0.12997 0.14392 0.15509 0.15868 0.15928 Eigenvalues --- 0.15982 0.16000 0.16006 0.16041 0.16104 Eigenvalues --- 0.16487 0.17032 0.18399 0.19421 0.21186 Eigenvalues --- 0.22006 0.22217 0.22904 0.23189 0.23865 Eigenvalues --- 0.24039 0.24349 0.24426 0.24800 0.24988 Eigenvalues --- 0.25393 0.25645 0.26055 0.27652 0.28766 Eigenvalues --- 0.29632 0.30708 0.31412 0.31981 0.32601 Eigenvalues --- 0.33303 0.34303 0.34368 0.34726 0.34917 Eigenvalues --- 0.35122 0.35271 0.35333 0.35363 0.35419 Eigenvalues --- 0.35453 0.35544 0.35625 0.35825 0.35984 Eigenvalues --- 0.36132 0.38241 0.39275 0.40288 0.42395 Eigenvalues --- 0.42537 0.44854 0.45649 0.46138 0.46379 Eigenvalues --- 0.46966 0.47813 0.48582 0.49207 0.50342 Eigenvalues --- 0.50701 0.51705 0.52063 0.52193 0.54085 Eigenvalues --- 0.55173 0.55590 0.56978 0.59135 0.61118 Eigenvalues --- 0.64313 0.70489 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.66823957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69748 0.30252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51583 0.00000 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-0.00002 -0.00002 3.07447 D55 -2.46938 -0.00000 0.00000 -0.00002 -0.00001 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00001 -0.00001 0.52756 D57 1.24709 -0.00000 0.00000 -0.00002 -0.00002 1.24706 D58 -2.03914 -0.00000 0.00000 -0.00002 -0.00002 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00001 -0.00001 -0.20141 D60 -2.55544 0.00000 0.00000 -0.00001 -0.00001 -2.55545 D61 2.32336 0.00000 -0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82938 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00001 -0.00001 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27438 0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 -0.00000 0.00001 0.00001 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 0.00000 0.00000 -0.12654 D76 3.00203 -0.00000 -0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 -0.00000 0.00001 0.00001 1.19189 D78 -1.96272 0.00000 -0.00000 0.00001 0.00001 -1.96272 D79 -2.74184 0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38674 0.00000 -0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01778 0.00000 0.00001 0.00001 0.00002 -3.01777 D86 0.12471 0.00000 0.00001 0.00001 0.00002 0.12472 D87 0.13191 0.00000 0.00001 0.00001 0.00002 0.13193 D88 -3.00878 0.00000 0.00001 0.00001 0.00002 -3.00876 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.222979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612518 5.315352 7.281436 2 9 0 -1.115671 7.945770 3.831379 3 9 0 3.888847 9.618389 3.864485 4 8 0 3.105108 5.629125 4.901139 5 1 0 3.257158 5.388173 3.965633 6 7 0 5.277043 7.434532 0.956558 7 7 0 4.369507 6.034447 2.467807 8 7 0 4.958075 7.079237 3.088879 9 7 0 2.047215 7.544764 8.477739 10 7 0 -0.367763 9.397652 15.460551 11 6 0 4.583833 6.294002 1.190469 12 6 0 5.490516 7.902986 2.173887 13 6 0 4.934251 7.174478 4.540270 14 6 0 3.530669 6.931664 5.060430 15 6 0 2.415902 8.011401 4.920377 16 6 0 1.057803 7.521371 4.582112 17 6 0 0.114235 8.377760 4.147392 18 6 0 0.348394 9.808761 4.259105 19 6 0 1.637486 10.186828 4.203010 20 6 0 2.661767 9.350700 4.358442 21 6 0 3.062562 7.583972 6.292788 22 6 0 2.279413 6.924840 7.358520 23 6 0 0.980535 5.534055 8.859942 24 6 0 1.311191 6.769194 9.346581 25 6 0 0.950141 7.317847 10.667414 26 6 0 0.332399 6.522230 11.641471 27 6 0 -0.010197 7.052500 12.874991 28 6 0 0.268337 8.396474 13.151350 29 6 0 0.890113 9.200401 12.190028 30 6 0 1.227025 8.659674 10.958167 31 6 0 -0.084018 8.951166 14.430548 32 1 0 4.227286 5.638197 0.409536 33 1 0 6.007546 8.813883 2.438661 34 1 0 0.825974 6.470169 4.700515 35 1 0 -0.477054 10.446083 4.570782 36 1 0 3.689895 8.376076 6.689435 37 1 0 0.405226 4.750889 9.331434 38 1 0 0.122444 5.476890 11.442745 39 1 0 -0.487448 6.433554 13.626231 40 1 0 1.104071 10.240014 12.411364 41 1 0 1.708306 9.272537 10.205435 42 1 0 5.317383 8.152131 4.821915 43 1 0 5.576977 6.395830 4.960044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067639 4.278317 0.977931 0.000000 6 N 7.610765 7.027998 3.892603 4.851445 4.161977 7 N 5.593666 5.966545 3.876388 2.772020 1.974455 8 N 5.646377 6.180015 2.862186 2.969949 2.553726 9 N 2.567173 5.635008 5.382717 4.192955 5.145284 10 N 9.353321 11.743295 12.354603 11.737283 12.702328 11 C 6.847361 6.495159 4.322605 4.049415 3.206576 12 C 6.915329 6.811081 2.892417 4.277676 3.810843 13 C 4.690869 6.139950 2.742673 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480043 2.915574 16 C 3.529954 2.338312 3.595453 2.806035 3.125339 17 C 4.630920 1.341323 3.983327 4.131398 4.341501 18 C 5.560864 2.407731 3.567461 5.047874 5.299871 19 C 5.762691 3.569359 2.346561 4.838797 5.070185 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000962 4.696144 2.898167 3.850846 23 C 1.714327 5.957927 7.077758 4.493882 5.399867 24 C 2.543478 6.139336 6.694446 4.927459 5.886307 25 C 3.989183 7.168908 7.759403 6.383228 7.345737 26 C 4.701613 8.069753 9.094836 7.342863 8.292092 27 C 6.077726 9.154612 10.147687 8.678332 9.634431 28 C 6.764320 9.432946 10.042263 9.152676 10.117328 29 C 6.301567 8.687018 8.858994 8.413567 9.368920 30 C 4.985123 7.535847 7.637065 7.028443 7.982462 31 C 8.197999 10.696612 11.307985 10.583767 11.548715 32 H 7.359637 6.751378 5.281396 4.629672 3.694521 33 H 7.416769 7.309823 2.677515 4.962925 4.650997 34 H 2.934860 2.588973 4.471177 2.437633 2.760692 35 H 6.167524 2.684421 4.499447 6.011997 6.316091 36 H 3.746197 5.607772 3.092453 3.329521 4.066193 37 H 2.445131 6.539954 8.106523 5.261956 6.109949 38 H 4.422997 8.096986 9.421668 7.191110 8.108113 39 H 6.776183 9.930790 11.161847 9.469995 10.413552 40 H 7.129304 9.154613 9.010579 9.037031 9.975296 41 H 4.921205 7.096742 6.714315 6.584912 7.511482 42 H 5.274712 6.512138 2.259934 3.356485 3.552071 43 H 4.719452 6.961878 3.799331 2.588714 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617656 6.142445 0.000000 10 N 15.687049 14.232507 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816850 15.420318 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609449 2.431812 1.454707 4.896504 12.341248 14 C 4.488259 2.868857 2.438500 3.775516 11.377231 15 C 4.922476 3.706753 3.268939 3.606730 10.989347 16 C 5.563647 4.201025 4.199685 4.019377 11.130728 17 C 6.142124 5.139986 5.125369 4.814789 11.369260 18 C 6.390255 5.798581 5.483511 5.080211 11.231843 19 C 5.600086 5.264706 4.682385 5.041992 11.461939 20 C 4.699382 4.181914 3.470500 4.539568 11.508131 21 C 5.779413 4.328927 3.756696 2.409663 9.955121 22 C 7.087362 5.392621 5.042708 1.300335 8.874979 23 C 9.194307 7.252235 7.177297 2.307994 7.766166 24 C 9.303932 7.563774 7.249464 1.377726 6.863549 25 C 10.631859 8.976232 8.576402 2.459623 5.388564 26 C 11.808860 10.034554 9.739300 3.741039 4.831527 27 C 13.044152 11.337006 10.975082 4.879662 3.508947 28 C 13.218375 11.684898 11.179539 5.072717 2.596034 29 C 12.188285 10.800510 10.192083 4.226241 3.509628 30 C 10.859825 9.426198 8.851227 2.840469 4.833159 31 C 14.580451 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572258 16.179649 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895695 4.210874 4.476896 4.112615 11.214881 35 H 7.432475 6.882890 6.562951 5.482143 10.940669 36 H 6.022576 4.875165 4.031634 2.566614 9.718060 37 H 10.053611 8.029472 8.069643 3.351218 7.730200 38 H 11.847462 9.944743 9.784575 4.095376 5.635197 39 H 13.955355 12.176195 11.878822 5.845193 3.487826 40 H 12.509876 11.279370 10.571310 4.860792 3.489042 41 H 10.082454 8.799892 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126533 43 H 4.146898 2.792817 2.085987 5.114043 12.434288 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621685 1.516433 0.000000 15 C 4.643447 4.124101 2.680859 1.558252 0.000000 16 C 5.044062 5.059063 3.892163 2.586814 1.482898 17 C 5.750021 5.746697 4.983452 3.820583 2.455483 18 C 6.301508 5.866987 5.296092 4.364250 2.818222 19 C 5.736764 4.917227 4.478466 3.862047 2.419304 20 C 4.803519 3.856161 3.151696 2.664491 1.473072 21 C 5.478317 4.791876 2.596580 1.470828 1.576190 22 C 6.614617 6.176437 3.879822 2.616659 2.672786 23 C 8.507767 8.405659 6.081319 4.784641 4.870082 24 C 8.801032 8.378531 6.032533 4.829448 4.728080 25 C 10.201200 9.648699 7.309965 6.184378 5.971424 26 C 11.284956 10.869582 8.487021 7.328483 7.192476 27 C 12.578096 12.062123 9.691751 8.580192 8.371459 28 C 12.888234 12.166322 9.869890 8.845985 8.515235 29 C 11.961648 11.098201 8.886969 7.934158 7.522604 30 C 10.595871 9.793544 7.559017 6.563238 6.187778 31 C 14.288074 13.505549 11.231974 10.244191 9.878062 32 H 1.080307 3.136551 4.463511 4.877413 5.409335 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145188 5.494976 4.171291 2.767290 2.225221 35 H 7.367419 6.915514 6.323492 5.352825 3.797248 36 H 5.947502 4.884283 2.758835 2.182964 2.210341 37 H 9.279939 9.328793 7.024323 5.724129 5.842190 38 H 11.210746 10.982434 8.583674 7.380128 7.363760 39 H 13.430769 13.001979 10.606530 9.474509 9.311871 40 H 12.393072 11.380182 9.274800 8.418419 7.924803 41 H 9.920179 8.982569 6.848553 5.939004 5.479324 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629446 2.650219 22 C 3.091379 4.136462 4.653194 4.583654 3.877043 23 C 4.717545 5.571827 6.311926 6.615656 6.136515 24 C 4.830129 5.572410 6.004029 6.184094 5.776656 25 C 6.089656 6.658291 6.901679 7.105773 6.845822 26 C 7.166523 7.723458 8.080895 8.394238 8.152834 27 C 8.374504 8.828521 9.053124 9.367077 9.216980 28 C 8.649908 9.005296 9.004054 9.227823 9.162657 29 C 7.792794 8.121743 7.972647 8.082329 8.030882 30 C 6.479078 6.906840 6.853454 6.937782 6.789136 31 C 10.016974 10.301039 10.216687 10.444758 10.447309 32 H 5.567977 6.196287 6.874489 6.464330 5.641578 33 H 5.546614 6.151510 6.027421 4.908700 3.894608 34 H 1.082955 2.109839 3.401341 3.836616 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387178 4.373182 3.697772 2.727722 37 H 5.536921 6.333495 7.163367 7.574209 7.140090 38 H 7.219631 7.850941 8.391712 8.768844 8.464154 39 H 9.239439 9.694862 9.991682 10.363373 10.213677 40 H 8.287964 8.528833 8.198558 8.225839 8.250263 41 H 5.925496 6.327841 6.123377 6.072071 5.924738 42 H 4.312701 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485600 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305179 7.330624 9.053265 9.468556 10.898852 33 H 5.003989 6.455422 8.789822 8.599760 9.773835 34 H 2.962806 3.063365 4.266267 4.680895 6.028089 35 H 4.866813 5.269607 6.682027 6.286938 6.999405 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156544 5.896941 4.634909 3.406481 41 H 4.471473 3.734002 4.039338 2.676202 2.146871 42 H 2.751453 4.143655 6.478290 6.199573 7.344297 43 H 3.083856 4.111747 6.089265 6.130093 7.404850 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241756 13.624801 12.751706 11.375611 33 H 11.052180 12.175085 12.160364 11.019377 9.770319 34 H 6.958678 8.237740 8.685518 7.971893 6.641761 35 H 8.126899 8.982998 8.853398 7.840521 6.847907 36 H 6.263560 7.328277 7.311896 6.226942 4.936419 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603081 9.718248 9.743309 8.659601 7.392038 43 H 8.494883 9.710516 9.964022 9.061179 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082508 5.538376 6.120267 0.000000 35 H 9.980192 7.909650 7.018550 4.186001 0.000000 36 H 8.631221 6.871820 4.861302 3.973704 5.112444 37 H 6.624398 9.746576 9.767509 4.957657 7.475123 38 H 4.586958 11.773166 11.262480 6.851220 8.501538 39 H 2.673584 14.054976 13.153427 9.021908 9.904628 40 H 2.673909 13.227815 11.204138 8.587564 8.001071 41 H 4.600791 10.747713 8.889129 6.239866 6.156486 42 H 11.051671 5.193964 2.567905 4.797550 6.237050 43 H 11.325504 4.806538 3.519907 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250483 0.000000 39 H 8.327228 4.698245 2.460648 0.000000 40 H 6.549903 6.332839 4.958746 4.300927 0.000000 41 H 4.134319 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830611 10.684829 8.928102 43 H 3.236239 6.968636 8.521841 10.577404 9.502989 41 42 43 41 H 0.000000 42 H 6.577465 0.000000 43 H 7.124337 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7332377227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000002 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1931 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1290 265. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000000155 -0.000000841 2 9 -0.000000174 0.000001146 0.000000408 3 9 -0.000000264 0.000001431 0.000000709 4 8 -0.000000062 0.000000920 -0.000000907 5 1 -0.000000088 0.000001331 -0.000001010 6 7 -0.000000389 0.000002716 -0.000000370 7 7 -0.000000201 0.000002179 -0.000000888 8 7 -0.000000196 0.000001752 -0.000000434 9 7 0.000000190 -0.000000622 -0.000000164 10 7 0.000000520 -0.000003842 0.000000885 11 6 -0.000000329 0.000002401 -0.000000701 12 6 -0.000000423 0.000002291 0.000000042 13 6 -0.000000102 0.000001156 -0.000000381 14 6 -0.000000085 0.000000914 -0.000000337 15 6 -0.000000112 0.000000689 0.000000264 16 6 -0.000000248 0.000000990 -0.000000037 17 6 -0.000000235 0.000001085 0.000000430 18 6 -0.000000281 0.000001103 0.000001167 19 6 -0.000000535 0.000001038 0.000001159 20 6 -0.000000257 0.000001166 0.000000684 21 6 -0.000000098 0.000000337 -0.000000060 22 6 0.000000097 -0.000000122 -0.000000289 23 6 0.000000180 -0.000000995 -0.000000848 24 6 0.000000230 -0.000001195 -0.000000323 25 6 0.000000267 -0.000001701 0.000000003 26 6 0.000000309 -0.000002192 -0.000000224 27 6 0.000000437 -0.000002732 -0.000000114 28 6 0.000000418 -0.000002822 0.000000381 29 6 0.000000309 -0.000002306 0.000000752 30 6 0.000000263 -0.000001635 0.000000562 31 6 0.000000383 -0.000003255 0.000000923 32 1 -0.000000314 0.000002875 -0.000001001 33 1 -0.000000370 0.000002157 0.000000258 34 1 -0.000000076 0.000000851 -0.000000390 35 1 -0.000000274 0.000000813 0.000001414 36 1 -0.000000076 0.000000179 0.000000225 37 1 0.000000326 -0.000001128 -0.000001079 38 1 0.000000418 -0.000002048 -0.000000779 39 1 0.000000519 -0.000003027 -0.000000321 40 1 0.000000252 -0.000002413 0.000001210 41 1 0.000000151 -0.000001444 0.000000748 42 1 -0.000000181 0.000001055 0.000000028 43 1 -0.000000074 0.000001058 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 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 0.000000236 RMS 0.000000051 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 119 121 185 DE= -3.18D-12 DEPred=-6.22D-12 R= 5.12D-01 Trust test= 5.12D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00052 0.00251 0.00373 0.00646 0.00854 Eigenvalues --- 0.01106 0.01557 0.01626 0.01707 0.01759 Eigenvalues --- 0.01824 0.01919 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02154 0.02183 0.02191 Eigenvalues --- 0.02205 0.02207 0.02253 0.02272 0.02360 Eigenvalues --- 0.02503 0.02566 0.02575 0.02622 0.02973 Eigenvalues --- 0.03149 0.03611 0.04871 0.05326 0.05702 Eigenvalues --- 0.05993 0.06132 0.06800 0.07090 0.07502 Eigenvalues --- 0.07876 0.08178 0.09167 0.10546 0.12293 Eigenvalues --- 0.12998 0.14395 0.15506 0.15863 0.15919 Eigenvalues --- 0.15979 0.15999 0.16006 0.16040 0.16098 Eigenvalues --- 0.16487 0.16977 0.18399 0.19341 0.21179 Eigenvalues --- 0.22007 0.22204 0.22888 0.23199 0.23852 Eigenvalues --- 0.24040 0.24349 0.24397 0.24800 0.24988 Eigenvalues --- 0.25390 0.25601 0.26032 0.27599 0.28712 Eigenvalues --- 0.29545 0.30660 0.31329 0.31892 0.32601 Eigenvalues --- 0.33274 0.34158 0.34376 0.34728 0.34873 Eigenvalues --- 0.35120 0.35229 0.35328 0.35363 0.35419 Eigenvalues --- 0.35453 0.35542 0.35621 0.35826 0.35984 Eigenvalues --- 0.36125 0.37945 0.39376 0.40288 0.42398 Eigenvalues --- 0.42537 0.44669 0.45647 0.46126 0.46369 Eigenvalues --- 0.47020 0.47579 0.48563 0.48958 0.50304 Eigenvalues --- 0.50715 0.51687 0.52035 0.52191 0.54203 Eigenvalues --- 0.55077 0.55645 0.56991 0.59019 0.61166 Eigenvalues --- 0.64313 0.70605 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.18265145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40718 0.59282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 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3.07447 0.00000 0.00001 0.00000 0.00001 3.07448 D55 -2.46939 -0.00000 0.00001 -0.00000 0.00001 -2.46939 D56 0.52756 0.00000 0.00001 0.00000 0.00001 0.52757 D57 1.24706 0.00000 0.00001 -0.00000 0.00001 1.24708 D58 -2.03916 0.00000 0.00001 0.00000 0.00001 -2.03915 D59 -0.20141 -0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 0.00000 -2.82938 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 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0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.066937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612514 5.315356 7.281432 2 9 0 -1.115680 7.945771 3.831389 3 9 0 3.888835 9.618390 3.864468 4 8 0 3.105109 5.629128 4.901138 5 1 0 3.257163 5.388173 3.965633 6 7 0 5.277055 7.434522 0.956558 7 7 0 4.369522 6.034439 2.467811 8 7 0 4.958079 7.079237 3.088880 9 7 0 2.047212 7.544766 8.477736 10 7 0 -0.367754 9.397648 15.460555 11 6 0 4.583853 6.293988 1.190472 12 6 0 5.490518 7.902985 2.173886 13 6 0 4.934249 7.174485 4.540270 14 6 0 3.530666 6.931668 5.060428 15 6 0 2.415898 8.011401 4.920373 16 6 0 1.057799 7.521371 4.582109 17 6 0 0.114227 8.377760 4.147398 18 6 0 0.348385 9.808761 4.259117 19 6 0 1.637476 10.186828 4.203015 20 6 0 2.661759 9.350701 4.358437 21 6 0 3.062557 7.583976 6.292785 22 6 0 2.279410 6.924843 7.358517 23 6 0 0.980531 5.534057 8.859939 24 6 0 1.311188 6.769196 9.346579 25 6 0 0.950140 7.317848 10.667413 26 6 0 0.332389 6.522233 11.641466 27 6 0 -0.010204 7.052502 12.874987 28 6 0 0.268341 8.396472 13.151351 29 6 0 0.890126 9.200398 12.190032 30 6 0 1.227036 8.659672 10.958171 31 6 0 -0.084011 8.951163 14.430550 32 1 0 4.227316 5.638175 0.409541 33 1 0 6.007540 8.813888 2.438657 34 1 0 0.825972 6.470167 4.700508 35 1 0 -0.477060 10.446082 4.570804 36 1 0 3.689888 8.376081 6.689431 37 1 0 0.405223 4.750891 9.331431 38 1 0 0.122425 5.476896 11.442735 39 1 0 -0.487462 6.433557 13.626224 40 1 0 1.104092 10.240008 12.411372 41 1 0 1.708323 9.272533 10.205441 42 1 0 5.317376 8.152141 4.821911 43 1 0 5.576977 6.395843 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947554 5.276734 0.000000 4 O 2.827029 4.932165 4.195608 0.000000 5 H 3.701986 5.067651 4.278316 0.977931 0.000000 6 N 7.610766 7.028022 3.892605 4.851444 4.161976 7 N 5.593668 5.966571 3.876392 2.772020 1.974455 8 N 5.646378 6.180029 2.862188 2.969948 2.553725 9 N 2.567173 5.635001 5.382726 4.192955 5.145284 10 N 9.353321 11.743289 12.354615 11.737283 12.702328 11 C 6.847362 6.495191 4.322609 4.049415 3.206575 12 C 6.915329 6.811094 2.892416 4.277675 3.810841 13 C 4.690870 6.139954 2.742676 2.421593 2.516692 14 C 3.350319 4.911973 2.962614 1.379523 1.912004 15 C 3.672695 3.696247 2.422167 2.480042 2.915576 16 C 3.529951 2.338313 3.595451 2.806037 3.125345 17 C 4.630913 1.341323 3.983325 4.131401 4.341511 18 C 5.560855 2.407732 3.567461 5.047876 5.299880 19 C 5.762683 3.569358 2.346562 4.838797 5.070190 20 C 5.092036 4.064562 1.349584 3.786977 4.026218 21 C 2.868220 4.862822 3.273882 2.399984 3.205474 22 C 1.743887 5.000956 4.696151 2.898167 3.850847 23 C 1.714327 5.957917 7.077764 4.493882 5.399867 24 C 2.543478 6.139327 6.694454 4.927459 5.886308 25 C 3.989183 7.168900 7.759413 6.383228 7.345737 26 C 4.701613 8.069738 9.094844 7.342863 8.292093 27 C 6.077726 9.154599 10.147697 8.678332 9.634432 28 C 6.764320 9.432939 10.042274 9.152675 10.117329 29 C 6.301567 8.687017 8.859007 8.413566 9.368920 30 C 4.985123 7.535847 7.637076 7.028442 7.982462 31 C 8.197999 10.696606 11.307997 10.583766 11.548716 32 H 7.359639 6.751418 5.281402 4.629673 3.694521 33 H 7.416768 7.309828 2.677512 4.962923 4.650994 34 H 2.934861 2.588974 4.471174 2.437635 2.760696 35 H 6.167510 2.684423 4.499447 6.011997 6.316099 36 H 3.746197 5.607768 3.092464 3.329522 4.066193 37 H 2.445131 6.539944 8.106528 5.261956 6.109949 38 H 4.422997 8.096965 9.421675 7.191111 8.108114 39 H 6.776183 9.930773 11.161856 9.469995 10.413552 40 H 7.129304 9.154618 9.010592 9.037030 9.975296 41 H 4.921206 7.096749 6.714328 6.584911 7.511483 42 H 5.274713 6.512137 2.259937 3.356486 3.552071 43 H 4.719453 6.961883 3.799334 2.588717 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617659 6.142446 0.000000 10 N 15.687053 14.232510 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420323 12 C 1.321707 2.198747 1.341367 7.191885 14.597566 13 C 3.609450 2.431812 1.454707 4.896502 12.341244 14 C 4.488260 2.868860 2.438501 3.775516 11.377231 15 C 4.922483 3.706762 3.268942 3.606731 10.989351 16 C 5.563658 4.201040 4.199691 4.019377 11.130732 17 C 6.142146 5.140010 5.125381 4.814783 11.369256 18 C 6.390282 5.798606 5.483525 5.080200 11.231833 19 C 5.600108 5.264726 4.682396 5.041985 11.461935 20 C 4.699393 4.181927 3.470506 4.539569 11.508135 21 C 5.779416 4.328931 3.756697 2.409663 9.955121 22 C 7.087364 5.392624 5.042709 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307994 7.766166 24 C 9.303935 7.563777 7.249465 1.377726 6.863549 25 C 10.631863 8.976234 8.576402 2.459623 5.388564 26 C 11.808863 10.034557 9.739301 3.741040 4.831527 27 C 13.044156 11.337009 10.975083 4.879662 3.508947 28 C 13.218379 11.684901 11.179539 5.072717 2.596034 29 C 12.188289 10.800513 10.192082 4.226240 3.509628 30 C 10.859830 9.426201 8.851226 2.840468 4.833159 31 C 14.580456 13.093829 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179658 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895700 4.210883 4.476899 4.112620 11.214889 35 H 7.432504 6.882916 6.562964 5.482126 10.940650 36 H 6.022580 4.875169 4.031636 2.566613 9.718058 37 H 10.053612 8.029473 8.069643 3.351218 7.730201 38 H 11.847465 9.944745 9.784577 4.095377 5.635197 39 H 13.955358 12.176197 11.878823 5.845193 3.487826 40 H 12.509881 11.279373 10.571308 4.860792 3.489042 41 H 10.082459 8.799895 8.125079 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126530 43 H 4.146898 2.792816 2.085987 5.114037 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621685 1.516433 0.000000 15 C 4.643457 4.124104 2.680858 1.558251 0.000000 16 C 5.044079 5.059068 3.892165 2.586815 1.482898 17 C 5.750050 5.746709 4.983456 3.820584 2.455484 18 C 6.301540 5.867002 5.296094 4.364250 2.818222 19 C 5.736790 4.917239 4.478467 3.862045 2.419302 20 C 4.803534 3.856167 3.151696 2.664491 1.473073 21 C 5.478322 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176438 3.879821 2.616659 2.672786 23 C 8.507770 8.405659 6.081318 4.784641 4.870081 24 C 8.801036 8.378532 6.032531 4.829448 4.728082 25 C 10.201204 9.648700 7.309963 6.184378 5.971426 26 C 11.284959 10.869583 8.487021 7.328484 7.192477 27 C 12.578100 12.062124 9.691749 8.580192 8.371460 28 C 12.888239 12.166323 9.869887 8.845985 8.515238 29 C 11.961654 11.098201 8.886963 7.934157 7.522609 30 C 10.595877 9.793545 7.559012 6.563237 6.187782 31 C 14.288079 13.505550 11.231971 10.244191 9.878065 32 H 1.080307 3.136552 4.463511 4.877417 5.409348 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145197 5.494977 4.171293 2.767291 2.225221 35 H 7.367453 6.915530 6.323492 5.352822 3.797246 36 H 5.947507 4.884285 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210748 10.982436 8.583676 7.380130 7.363759 39 H 13.430772 13.001981 10.606530 9.474510 9.311871 40 H 12.393079 11.380182 9.274793 8.418418 7.924809 41 H 9.920185 8.982569 6.848545 5.939002 5.479331 42 H 4.144652 2.665351 1.087160 2.176873 2.906557 43 H 3.899538 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731679 4.056132 3.629440 2.650219 22 C 3.091378 4.136456 4.653184 4.583647 3.877043 23 C 4.717543 5.571819 6.311914 6.615647 6.136515 24 C 4.830128 5.572403 6.004016 6.184086 5.776657 25 C 6.089658 6.658285 6.901667 7.105766 6.845824 26 C 7.166520 7.723446 8.080878 8.394227 8.152834 27 C 8.374502 8.828511 9.053108 9.367067 9.216980 28 C 8.649910 9.005291 9.004043 9.227817 9.162660 29 C 7.792800 8.121743 7.972641 8.082327 8.030887 30 C 6.479084 6.906840 6.853448 6.937780 6.789141 31 C 10.016977 10.301034 10.216677 10.444752 10.447313 32 H 5.567997 6.196322 6.874528 6.464361 5.641596 33 H 5.546614 6.151515 6.027427 4.908704 3.894608 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387173 4.373173 3.697765 2.727722 37 H 5.536919 6.333487 7.163355 7.574200 7.140089 38 H 7.219625 7.850925 8.391691 8.768830 8.464152 39 H 9.239436 9.694849 9.991663 10.363362 10.213677 40 H 8.287972 8.528837 8.198557 8.225840 8.250270 41 H 5.925505 6.327847 6.123377 6.072073 5.924745 42 H 4.312699 5.251536 5.268017 4.250252 2.950196 43 H 4.672540 5.867712 6.283112 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305186 7.330629 9.053269 9.468561 10.898858 33 H 5.003989 6.455421 8.789821 8.599759 9.773835 34 H 2.962808 3.063368 4.266270 4.680900 6.028096 35 H 4.866802 5.269592 6.682008 6.286919 6.999385 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067700 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471471 3.734002 4.039339 2.676202 2.146871 42 H 2.751452 4.143654 6.478291 6.199572 7.344296 43 H 3.083853 4.111744 6.089263 6.130088 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624809 12.751715 11.375619 33 H 11.052181 12.175085 12.160364 11.019375 9.770318 34 H 6.958681 8.237744 8.685526 7.971904 6.641771 35 H 8.126872 8.982973 8.853378 7.840508 6.847894 36 H 6.263561 7.328277 7.311895 6.226939 4.936416 37 H 2.911910 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718248 9.743306 8.659595 7.392033 43 H 8.494880 9.710511 9.964012 9.061166 7.747539 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082517 5.538388 6.120264 0.000000 35 H 9.980174 7.909692 7.018557 4.186002 0.000000 36 H 8.631220 6.871825 4.861303 3.973706 5.112430 37 H 6.624399 9.746578 9.767508 4.957660 7.475105 38 H 4.586958 11.773169 11.262482 6.851219 8.501507 39 H 2.673584 14.054981 13.153428 9.021910 9.904600 40 H 2.673909 13.227825 11.204136 8.587577 8.001064 41 H 4.600792 10.747723 8.889126 6.239879 6.156481 42 H 11.051668 5.193965 2.567905 4.797550 6.237043 43 H 11.325494 4.806536 3.519908 4.758670 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612561 2.250481 0.000000 39 H 8.327229 4.698245 2.460648 0.000000 40 H 6.549898 6.332840 4.958746 4.300927 0.000000 41 H 4.134314 4.786148 4.295675 4.958125 2.483391 42 H 2.487267 7.485554 8.830615 10.684830 8.928094 43 H 3.236234 6.968635 8.521843 10.577401 9.502973 41 42 43 41 H 0.000000 42 H 6.577457 0.000000 43 H 7.124322 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328251215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2156 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2424 1974. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000166 -0.000000207 -0.000000967 2 9 -0.000000263 0.000001111 0.000000361 3 9 -0.000000321 0.000001406 0.000000785 4 8 -0.000000035 0.000000892 -0.000000922 5 1 -0.000000084 0.000001331 -0.000001002 6 7 -0.000000451 0.000002731 -0.000000249 7 7 -0.000000262 0.000001996 -0.000000803 8 7 -0.000000201 0.000001802 -0.000000406 9 7 0.000000088 -0.000000687 0.000000008 10 7 0.000000469 -0.000003780 0.000000967 11 6 -0.000000343 0.000002660 -0.000000751 12 6 -0.000000279 0.000002180 -0.000000141 13 6 -0.000000112 0.000001180 -0.000000359 14 6 -0.000000077 0.000000858 -0.000000361 15 6 -0.000000215 0.000000949 0.000000110 16 6 -0.000000117 0.000000903 0.000000109 17 6 -0.000000228 0.000001069 0.000000494 18 6 -0.000000312 0.000000987 0.000001038 19 6 -0.000000227 0.000001160 0.000001130 20 6 -0.000000356 0.000001075 0.000000734 21 6 -0.000000036 0.000000301 -0.000000063 22 6 0.000000076 -0.000000188 -0.000000267 23 6 0.000000261 -0.000000894 -0.000000782 24 6 0.000000234 -0.000001055 -0.000000304 25 6 0.000000280 -0.000001680 -0.000000033 26 6 0.000000423 -0.000002133 -0.000000335 27 6 0.000000469 -0.000002634 -0.000000044 28 6 0.000000366 -0.000002758 0.000000523 29 6 0.000000228 -0.000002344 0.000000805 30 6 0.000000202 -0.000001792 0.000000510 31 6 0.000000490 -0.000003413 0.000000631 32 1 -0.000000373 0.000002915 -0.000000970 33 1 -0.000000367 0.000002117 0.000000263 34 1 -0.000000093 0.000000883 -0.000000370 35 1 -0.000000359 0.000000869 0.000001376 36 1 -0.000000062 0.000000180 0.000000226 37 1 0.000000329 -0.000001141 -0.000001094 38 1 0.000000460 -0.000002065 -0.000000754 39 1 0.000000555 -0.000003031 -0.000000309 40 1 0.000000207 -0.000002412 0.000001193 41 1 0.000000112 -0.000001433 0.000000748 42 1 -0.000000177 0.000001067 0.000000021 43 1 -0.000000065 0.000001021 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003780 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 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 119 121 186 DE= 2.46D-11 DEPred=-1.07D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00251 0.00406 0.00652 0.00853 Eigenvalues --- 0.01192 0.01557 0.01629 0.01710 0.01797 Eigenvalues --- 0.01824 0.01920 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02197 Eigenvalues --- 0.02206 0.02219 0.02255 0.02273 0.02361 Eigenvalues --- 0.02503 0.02574 0.02595 0.02625 0.03052 Eigenvalues --- 0.03186 0.03630 0.04881 0.05342 0.05716 Eigenvalues --- 0.06006 0.06125 0.06800 0.07117 0.07501 Eigenvalues --- 0.07875 0.08165 0.09172 0.10577 0.12340 Eigenvalues --- 0.12998 0.14389 0.15505 0.15872 0.15939 Eigenvalues --- 0.15986 0.16002 0.16007 0.16045 0.16113 Eigenvalues --- 0.16490 0.17108 0.18397 0.19498 0.21198 Eigenvalues --- 0.22006 0.22231 0.22922 0.23183 0.23880 Eigenvalues --- 0.24037 0.24349 0.24478 0.24799 0.24988 Eigenvalues --- 0.25394 0.25665 0.26062 0.27712 0.28799 Eigenvalues --- 0.29714 0.30707 0.31435 0.32084 0.32601 Eigenvalues --- 0.33321 0.34281 0.34396 0.34727 0.34929 Eigenvalues --- 0.35124 0.35275 0.35331 0.35365 0.35421 Eigenvalues --- 0.35453 0.35551 0.35621 0.35824 0.35985 Eigenvalues --- 0.36137 0.38199 0.39337 0.40287 0.42390 Eigenvalues --- 0.42538 0.44841 0.45644 0.46114 0.46380 Eigenvalues --- 0.46966 0.47946 0.48577 0.49417 0.50378 Eigenvalues --- 0.50798 0.51793 0.52136 0.52223 0.54155 Eigenvalues --- 0.55356 0.55586 0.56963 0.59290 0.61047 Eigenvalues --- 0.64315 0.69781 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.55309088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42043 0.57957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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A3 1.79462 0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 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3.07447 D55 -2.46939 -0.00000 -0.00001 0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 -0.00000 0.00000 -0.00000 0.52757 D57 1.24708 -0.00000 -0.00001 0.00000 -0.00001 1.24707 D58 -2.03915 -0.00000 -0.00001 0.00000 -0.00001 -2.03916 D59 -0.20141 0.00000 -0.00000 0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 -0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82938 -0.00000 -0.00000 0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 -0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12654 D76 3.00203 0.00000 0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 0.00000 0.00000 0.00000 1.19189 D78 -1.96272 0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38674 0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D85 -3.01778 0.00000 0.00001 -0.00000 0.00001 -3.01777 D86 0.12471 0.00000 0.00001 -0.00000 0.00001 0.12472 D87 0.13192 0.00000 0.00001 0.00000 0.00001 0.13193 D88 -3.00877 0.00000 0.00001 0.00000 0.00001 -3.00877 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.511800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612518 5.315353 7.281435 2 9 0 -1.115675 7.945771 3.831385 3 9 0 3.888842 9.618390 3.864477 4 8 0 3.105108 5.629126 4.901138 5 1 0 3.257159 5.388173 3.965632 6 7 0 5.277048 7.434528 0.956557 7 7 0 4.369512 6.034445 2.467808 8 7 0 4.958077 7.079237 3.088879 9 7 0 2.047214 7.544765 8.477737 10 7 0 -0.367761 9.397651 15.460552 11 6 0 4.583840 6.293997 1.190469 12 6 0 5.490517 7.902985 2.173886 13 6 0 4.934251 7.174481 4.540269 14 6 0 3.530668 6.931666 5.060429 15 6 0 2.415901 8.011401 4.920376 16 6 0 1.057801 7.521371 4.582111 17 6 0 0.114231 8.377760 4.147396 18 6 0 0.348390 9.808761 4.259113 19 6 0 1.637482 10.186828 4.203014 20 6 0 2.661764 9.350700 4.358441 21 6 0 3.062561 7.583973 6.292787 22 6 0 2.279413 6.924840 7.358519 23 6 0 0.980534 5.534055 8.859941 24 6 0 1.311190 6.769194 9.346580 25 6 0 0.950140 7.317847 10.667413 26 6 0 0.332395 6.522231 11.641469 27 6 0 -0.010200 7.052501 12.874989 28 6 0 0.268337 8.396473 13.151350 29 6 0 0.890117 9.200400 12.190029 30 6 0 1.227029 8.659674 10.958168 31 6 0 -0.084016 8.951166 14.430548 32 1 0 4.227297 5.638189 0.409537 33 1 0 6.007545 8.813884 2.438659 34 1 0 0.825973 6.470168 4.700512 35 1 0 -0.477056 10.446083 4.570795 36 1 0 3.689893 8.376077 6.689433 37 1 0 0.405226 4.750889 9.331433 38 1 0 0.122437 5.476893 11.442741 39 1 0 -0.487454 6.433556 13.626228 40 1 0 1.104078 10.240012 12.411366 41 1 0 1.708312 9.272536 10.205437 42 1 0 5.317381 8.152134 4.821913 43 1 0 5.576977 6.395835 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827029 4.932163 4.195608 0.000000 5 H 3.701985 5.067643 4.278316 0.977931 0.000000 6 N 7.610766 7.028010 3.892604 4.851445 4.161977 7 N 5.593667 5.966556 3.876389 2.772020 1.974455 8 N 5.646377 6.180021 2.862187 2.969949 2.553726 9 N 2.567173 5.635003 5.382720 4.192955 5.145284 10 N 9.353321 11.743289 12.354608 11.737283 12.702328 11 C 6.847362 6.495173 4.322607 4.049415 3.206576 12 C 6.915329 6.811088 2.892417 4.277676 3.810843 13 C 4.690869 6.139952 2.742675 2.421592 2.516692 14 C 3.350319 4.911972 2.962613 1.379523 1.912003 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529954 2.338312 3.595452 2.806036 3.125341 17 C 4.630918 1.341323 3.983326 4.131399 4.341505 18 C 5.560860 2.407732 3.567461 5.047875 5.299874 19 C 5.762688 3.569358 2.346562 4.838797 5.070187 20 C 5.092037 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000959 4.696147 2.898167 3.850846 23 C 1.714327 5.957922 7.077761 4.493882 5.399867 24 C 2.543478 6.139331 6.694449 4.927459 5.886307 25 C 3.989183 7.168903 7.759407 6.383228 7.345737 26 C 4.701613 8.069745 9.094840 7.342863 8.292093 27 C 6.077726 9.154604 10.147691 8.678332 9.634431 28 C 6.764320 9.432940 10.042267 9.152676 10.117328 29 C 6.301567 8.687014 8.858999 8.413567 9.368920 30 C 4.985123 7.535845 7.637069 7.028443 7.982462 31 C 8.197999 10.696607 11.307990 10.583767 11.548716 32 H 7.359638 6.751395 5.281398 4.629673 3.694522 33 H 7.416769 7.309827 2.677515 4.962925 4.650996 34 H 2.934862 2.588974 4.471176 2.437634 2.760693 35 H 6.167518 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607770 3.092458 3.329522 4.066193 37 H 2.445131 6.539950 8.106525 5.261956 6.109949 38 H 4.422997 8.096976 9.421671 7.191111 8.108114 39 H 6.776183 9.930781 11.161851 9.469995 10.413552 40 H 7.129304 9.154612 9.010584 9.037030 9.975296 41 H 4.921206 7.096742 6.714320 6.584912 7.511482 42 H 5.274712 6.512138 2.259936 3.356486 3.552072 43 H 4.719452 6.961880 3.799333 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142445 0.000000 10 N 15.687051 14.232509 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896503 12.341247 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706756 3.268940 3.606730 10.989348 16 C 5.563653 4.201030 4.199688 4.019376 11.130728 17 C 6.142135 5.139996 5.125374 4.814785 11.369256 18 C 6.390268 5.798591 5.483518 5.080204 11.231835 19 C 5.600097 5.264714 4.682390 5.041987 11.461935 20 C 4.699387 4.181919 3.470503 4.539568 11.508131 21 C 5.779415 4.328929 3.756697 2.409663 9.955121 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766166 24 C 9.303934 7.563775 7.249465 1.377726 6.863549 25 C 10.631861 8.976233 8.576402 2.459623 5.388564 26 C 11.808862 10.034555 9.739301 3.741040 4.831527 27 C 13.044154 11.337008 10.975083 4.879662 3.508947 28 C 13.218377 11.684900 11.179539 5.072718 2.596034 29 C 12.188287 10.800511 10.192083 4.226240 3.509628 30 C 10.859827 9.426200 8.851227 2.840469 4.833159 31 C 14.580454 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332486 14.510513 34 H 5.895698 4.210877 4.476897 4.112617 11.214884 35 H 7.432489 6.882901 6.562957 5.482133 10.940656 36 H 6.022578 4.875166 4.031635 2.566613 9.718060 37 H 10.053612 8.029473 8.069643 3.351218 7.730201 38 H 11.847464 9.944744 9.784576 4.095377 5.635197 39 H 13.955357 12.176196 11.878823 5.845193 3.487826 40 H 12.509879 11.279371 10.571309 4.860792 3.489042 41 H 10.082456 8.799893 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126532 43 H 4.146898 2.792817 2.085987 5.114041 12.434285 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643451 4.124103 2.680858 1.558252 0.000000 16 C 5.044069 5.059066 3.892164 2.586815 1.482898 17 C 5.750034 5.746704 4.983454 3.820583 2.455484 18 C 6.301522 5.866995 5.296093 4.364250 2.818222 19 C 5.736775 4.917233 4.478466 3.862046 2.419303 20 C 4.803525 3.856165 3.151696 2.664491 1.473073 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879822 2.616659 2.672786 23 C 8.507769 8.405659 6.081319 4.784641 4.870081 24 C 8.801034 8.378532 6.032533 4.829448 4.728081 25 C 10.201202 9.648700 7.309965 6.184378 5.971425 26 C 11.284958 10.869583 8.487022 7.328484 7.192476 27 C 12.578098 12.062124 9.691751 8.580192 8.371459 28 C 12.888236 12.166323 9.869890 8.845986 8.515236 29 C 11.961650 11.098202 8.886967 7.934157 7.522605 30 C 10.595874 9.793545 7.559015 6.563238 6.187779 31 C 14.288076 13.505550 11.231973 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145192 5.494977 4.171292 2.767290 2.225221 35 H 7.367435 6.915522 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210747 10.982435 8.583675 7.380129 7.363760 39 H 13.430771 13.001981 10.606531 9.474509 9.311870 40 H 12.393075 11.380182 9.274798 8.418419 7.924804 41 H 9.920181 8.982570 6.848550 5.939003 5.479326 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056135 3.629443 2.650219 22 C 3.091379 4.136459 4.653189 4.583650 3.877043 23 C 4.717544 5.571823 6.311920 6.615651 6.136515 24 C 4.830128 5.572406 6.004021 6.184089 5.776656 25 C 6.089656 6.658287 6.901672 7.105768 6.845822 26 C 7.166521 7.723452 8.080886 8.394232 8.152833 27 C 8.374502 8.828515 9.053114 9.367071 9.216979 28 C 8.649908 9.005292 9.004046 9.227818 9.162657 29 C 7.792795 8.121741 7.972640 8.082326 8.030883 30 C 6.479079 6.906838 6.853448 6.937779 6.789137 31 C 10.016974 10.301034 10.216679 10.444753 10.447310 32 H 5.567985 6.196302 6.874506 6.464344 5.641585 33 H 5.546615 6.151514 6.027426 4.908704 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373177 3.697768 2.727721 37 H 5.536920 6.333492 7.163361 7.574204 7.140090 38 H 7.219629 7.850933 8.391701 8.768837 8.464152 39 H 9.239437 9.694855 9.991671 10.363366 10.213676 40 H 8.287966 8.528832 8.198553 8.225837 8.250265 41 H 5.925499 6.327841 6.123373 6.072069 5.924740 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475120 0.000000 26 C 6.098319 4.721931 3.022164 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053267 9.468558 10.898855 33 H 5.003990 6.455422 8.789822 8.599760 9.773835 34 H 2.962807 3.063367 4.266269 4.680898 6.028092 35 H 4.866807 5.269599 6.682017 6.286927 6.999393 36 H 1.085497 2.131483 4.486515 3.911615 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199573 7.344297 43 H 3.083855 4.111746 6.089264 6.130091 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624804 12.751710 11.375614 33 H 11.052181 12.175085 12.160365 11.019377 9.770319 34 H 6.958679 8.237741 8.685521 7.971897 6.641765 35 H 8.126884 8.982983 8.853385 7.840510 6.847897 36 H 6.263561 7.328277 7.311896 6.226941 4.936418 37 H 2.911911 4.245796 5.282120 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603081 9.718248 9.743308 8.659599 7.392036 43 H 8.494883 9.710514 9.964019 9.061175 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082511 5.538381 6.120266 0.000000 35 H 9.980179 7.909669 7.018555 4.186002 0.000000 36 H 8.631221 6.871822 4.861303 3.973705 5.112437 37 H 6.624399 9.746577 9.767509 4.957659 7.475114 38 H 4.586959 11.773168 11.262482 6.851220 8.501522 39 H 2.673584 14.054978 13.153428 9.021909 9.904612 40 H 2.673909 13.227819 11.204138 8.587569 8.001062 41 H 4.600792 10.747717 8.889128 6.239871 6.156479 42 H 11.051670 5.193964 2.567905 4.797550 6.237047 43 H 11.325501 4.806537 3.519906 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612560 2.250482 0.000000 39 H 8.327229 4.698245 2.460648 0.000000 40 H 6.549901 6.332839 4.958746 4.300927 0.000000 41 H 4.134317 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830613 10.684830 8.928099 43 H 3.236237 6.968636 8.521843 10.577403 9.502984 41 42 43 41 H 0.000000 42 H 6.577462 0.000000 43 H 7.124332 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330621065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000003 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3075 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3343 2660. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000159 -0.000000217 -0.000000984 2 9 -0.000000292 0.000001126 0.000000370 3 9 -0.000000384 0.000001387 0.000000724 4 8 -0.000000034 0.000000884 -0.000000886 5 1 -0.000000065 0.000001325 -0.000001017 6 7 -0.000000411 0.000002693 -0.000000156 7 7 -0.000000221 0.000001921 -0.000000815 8 7 -0.000000235 0.000001884 -0.000000384 9 7 0.000000096 -0.000000737 0.000000062 10 7 0.000000487 -0.000003777 0.000001038 11 6 -0.000000226 0.000002620 -0.000000790 12 6 -0.000000406 0.000002259 -0.000000231 13 6 -0.000000130 0.000001156 -0.000000362 14 6 -0.000000121 0.000000877 -0.000000404 15 6 -0.000000200 0.000000928 0.000000129 16 6 -0.000000078 0.000000918 0.000000060 17 6 -0.000000248 0.000000924 0.000000517 18 6 -0.000000315 0.000001147 0.000001042 19 6 -0.000000143 0.000001038 0.000001167 20 6 -0.000000330 0.000001166 0.000000722 21 6 -0.000000063 0.000000337 -0.000000073 22 6 0.000000056 -0.000000167 -0.000000283 23 6 0.000000255 -0.000000858 -0.000000767 24 6 0.000000228 -0.000001028 -0.000000294 25 6 0.000000283 -0.000001679 -0.000000068 26 6 0.000000369 -0.000002109 -0.000000335 27 6 0.000000454 -0.000002505 -0.000000028 28 6 0.000000352 -0.000002709 0.000000644 29 6 0.000000227 -0.000002438 0.000000905 30 6 0.000000229 -0.000001799 0.000000543 31 6 0.000000536 -0.000003506 0.000000348 32 1 -0.000000324 0.000002887 -0.000000956 33 1 -0.000000410 0.000002117 0.000000261 34 1 -0.000000091 0.000000877 -0.000000399 35 1 -0.000000380 0.000000874 0.000001447 36 1 -0.000000054 0.000000184 0.000000233 37 1 0.000000327 -0.000001147 -0.000001088 38 1 0.000000415 -0.000002064 -0.000000777 39 1 0.000000529 -0.000003025 -0.000000347 40 1 0.000000255 -0.000002438 0.000001192 41 1 0.000000145 -0.000001446 0.000000759 42 1 -0.000000174 0.000001094 0.000000026 43 1 -0.000000068 0.000001027 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003777 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 0.000000341 RMS 0.000000055 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 119 121 187 DE= -4.55D-11 DEPred=-9.51D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00053 0.00253 0.00371 0.00646 0.00855 Eigenvalues --- 0.01113 0.01558 0.01626 0.01706 0.01762 Eigenvalues --- 0.01824 0.01919 0.01971 0.02037 0.02095 Eigenvalues --- 0.02114 0.02144 0.02154 0.02183 0.02191 Eigenvalues --- 0.02206 0.02207 0.02254 0.02272 0.02360 Eigenvalues --- 0.02503 0.02569 0.02575 0.02622 0.02965 Eigenvalues --- 0.03155 0.03616 0.04868 0.05319 0.05699 Eigenvalues --- 0.05983 0.06128 0.06800 0.07086 0.07501 Eigenvalues --- 0.07875 0.08165 0.09166 0.10545 0.12286 Eigenvalues --- 0.12998 0.14392 0.15507 0.15864 0.15921 Eigenvalues --- 0.15980 0.16000 0.16007 0.16040 0.16098 Eigenvalues --- 0.16488 0.16991 0.18399 0.19336 0.21181 Eigenvalues --- 0.22007 0.22204 0.22893 0.23201 0.23857 Eigenvalues --- 0.24041 0.24350 0.24406 0.24803 0.24988 Eigenvalues --- 0.25390 0.25587 0.26021 0.27591 0.28703 Eigenvalues --- 0.29539 0.30663 0.31285 0.31896 0.32601 Eigenvalues --- 0.33275 0.34125 0.34377 0.34724 0.34881 Eigenvalues --- 0.35119 0.35220 0.35327 0.35363 0.35419 Eigenvalues --- 0.35453 0.35543 0.35616 0.35825 0.35983 Eigenvalues --- 0.36126 0.37818 0.39375 0.40305 0.42398 Eigenvalues --- 0.42539 0.44656 0.45655 0.46143 0.46374 Eigenvalues --- 0.47009 0.47596 0.48544 0.48967 0.50312 Eigenvalues --- 0.50716 0.51699 0.52044 0.52207 0.54192 Eigenvalues --- 0.55086 0.55600 0.56939 0.59052 0.61105 Eigenvalues --- 0.64314 0.70221 1.30210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.82794350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52213 0.47787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000005 0.000004 NO Predicted change in Energy=-4.978631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612513 5.315357 7.281433 2 9 0 -1.115676 7.945769 3.831380 3 9 0 3.888840 9.618390 3.864475 4 8 0 3.105108 5.629128 4.901139 5 1 0 3.257162 5.388173 3.965634 6 7 0 5.277050 7.434525 0.956559 7 7 0 4.369518 6.034441 2.467812 8 7 0 4.958078 7.079237 3.088881 9 7 0 2.047213 7.544767 8.477737 10 7 0 -0.367753 9.397646 15.460557 11 6 0 4.583847 6.293992 1.190472 12 6 0 5.490516 7.902986 2.173887 13 6 0 4.934250 7.174484 4.540271 14 6 0 3.530667 6.931668 5.060429 15 6 0 2.415899 8.011402 4.920374 16 6 0 1.057800 7.521371 4.582109 17 6 0 0.114230 8.377759 4.147391 18 6 0 0.348388 9.808761 4.259106 19 6 0 1.637480 10.186828 4.203008 20 6 0 2.661762 9.350701 4.358437 21 6 0 3.062558 7.583976 6.292786 22 6 0 2.279410 6.924843 7.358518 23 6 0 0.980531 5.534058 8.859940 24 6 0 1.311188 6.769196 9.346580 25 6 0 0.950140 7.317848 10.667414 26 6 0 0.332392 6.522232 11.641468 27 6 0 -0.010201 7.052500 12.874989 28 6 0 0.268341 8.396471 13.151353 29 6 0 0.890124 9.200398 12.190033 30 6 0 1.227033 8.659673 10.958171 31 6 0 -0.084011 8.951162 14.430552 32 1 0 4.227307 5.638180 0.409541 33 1 0 6.007539 8.813887 2.438659 34 1 0 0.825973 6.470168 4.700511 35 1 0 -0.477059 10.446082 4.570786 36 1 0 3.689889 8.376081 6.689432 37 1 0 0.405222 4.750892 9.331431 38 1 0 0.122430 5.476894 11.442738 39 1 0 -0.487457 6.433555 13.626227 40 1 0 1.104088 10.240008 12.411373 41 1 0 1.708318 9.272535 10.205442 42 1 0 5.317379 8.152138 4.821914 43 1 0 5.576977 6.395839 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827028 4.932163 4.195608 0.000000 5 H 3.701985 5.067646 4.278316 0.977931 0.000000 6 N 7.610764 7.028009 3.892604 4.851443 4.161975 7 N 5.593667 5.966561 3.876392 2.772020 1.974455 8 N 5.646377 6.180022 2.862188 2.969949 2.553725 9 N 2.567173 5.635007 5.382722 4.192955 5.145284 10 N 9.353321 11.743300 12.354612 11.737282 12.702327 11 C 6.847360 6.495177 4.322609 4.049415 3.206575 12 C 6.915327 6.811086 2.892415 4.277675 3.810841 13 C 4.690869 6.139952 2.742674 2.421592 2.516692 14 C 3.350318 4.911972 2.962612 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480042 2.915576 16 C 3.529951 2.338313 3.595452 2.806036 3.125343 17 C 4.630915 1.341323 3.983326 4.131399 4.341507 18 C 5.560859 2.407732 3.567461 5.047875 5.299876 19 C 5.762686 3.569359 2.346561 4.838796 5.070188 20 C 5.092036 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000960 4.696148 2.898166 3.850846 23 C 1.714327 5.957923 7.077761 4.493881 5.399866 24 C 2.543478 6.139334 6.694451 4.927458 5.886307 25 C 3.989183 7.168908 7.759410 6.383227 7.345736 26 C 4.701613 8.069748 9.094841 7.342862 8.292092 27 C 6.077725 9.154610 10.147694 8.678331 9.634431 28 C 6.764320 9.432949 10.042271 9.152675 10.117328 29 C 6.301567 8.687026 8.859004 8.413566 9.368920 30 C 4.985123 7.535855 7.637073 7.028442 7.982462 31 C 8.197998 10.696616 11.307994 10.583765 11.548715 32 H 7.359637 6.751401 5.281401 4.629672 3.694521 33 H 7.416767 7.309822 2.677510 4.962923 4.650994 34 H 2.934859 2.588974 4.471176 2.437634 2.760695 35 H 6.167517 2.684422 4.499447 6.011997 6.316095 36 H 3.746197 5.607770 3.092459 3.329522 4.066193 37 H 2.445131 6.539950 8.106525 5.261955 6.109948 38 H 4.422997 8.096976 9.421672 7.191109 8.108112 39 H 6.776183 9.930784 11.161853 9.469994 10.413551 40 H 7.129304 9.154626 9.010590 9.037030 9.975296 41 H 4.921206 7.096754 6.714325 6.584911 7.511483 42 H 5.274712 6.512138 2.259936 3.356486 3.552071 43 H 4.719452 6.961881 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142445 0.000000 10 N 15.687052 14.232509 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896502 12.341245 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922479 3.706760 3.268941 3.606732 10.989351 16 C 5.563652 4.201035 4.199689 4.019379 11.130734 17 C 6.142134 5.140001 5.125375 4.814789 11.369265 18 C 6.390267 5.798596 5.483518 5.080209 11.231847 19 C 5.600096 5.264719 4.682390 5.041991 11.461944 20 C 4.699387 4.181923 3.470504 4.539571 11.508137 21 C 5.779415 4.328930 3.756697 2.409663 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177296 2.307994 7.766165 24 C 9.303933 7.563776 7.249464 1.377726 6.863549 25 C 10.631861 8.976233 8.576402 2.459623 5.388564 26 C 11.808861 10.034555 9.739300 3.741040 4.831526 27 C 13.044154 11.337007 10.975082 4.879662 3.508947 28 C 13.218377 11.684900 11.179539 5.072718 2.596033 29 C 12.188288 10.800512 10.192083 4.226241 3.509627 30 C 10.859828 9.426201 8.851226 2.840469 4.833159 31 C 14.580454 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895697 4.210881 4.476898 4.112619 11.214887 35 H 7.432488 6.882906 6.562957 5.482139 10.940670 36 H 6.022578 4.875168 4.031635 2.566613 9.718059 37 H 10.053610 8.029472 8.069642 3.351218 7.730200 38 H 11.847462 9.944743 9.784575 4.095377 5.635196 39 H 13.955356 12.176195 11.878822 5.845193 3.487826 40 H 12.509881 11.279373 10.571309 4.860792 3.489042 41 H 10.082458 8.799895 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126531 43 H 4.146898 2.792815 2.085987 5.114039 12.434279 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643454 4.124102 2.680859 1.558252 0.000000 16 C 5.044072 5.059064 3.892165 2.586815 1.482898 17 C 5.750037 5.746702 4.983455 3.820584 2.455484 18 C 6.301525 5.866992 5.296093 4.364250 2.818222 19 C 5.736778 4.917231 4.478466 3.862046 2.419303 20 C 4.803528 3.856163 3.151696 2.664491 1.473072 21 C 5.478320 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672786 23 C 8.507768 8.405658 6.081318 4.784641 4.870081 24 C 8.801034 8.378531 6.032531 4.829448 4.728082 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284957 10.869582 8.487021 7.328483 7.192477 27 C 12.578098 12.062123 9.691749 8.580192 8.371461 28 C 12.888237 12.166322 9.869888 8.845985 8.515239 29 C 11.961652 11.098201 8.886965 7.934157 7.522609 30 C 10.595876 9.793545 7.559014 6.563238 6.187783 31 C 14.288077 13.505549 11.231971 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145194 5.494976 4.171292 2.767290 2.225221 35 H 7.367438 6.915520 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758834 2.182964 2.210341 37 H 9.279939 9.328791 7.024322 5.724128 5.842190 38 H 11.210746 10.982434 8.583674 7.380129 7.363760 39 H 13.430770 13.001980 10.606530 9.474509 9.311872 40 H 12.393078 11.380182 9.274795 8.418419 7.924809 41 H 9.920184 8.982570 6.848548 5.939004 5.479331 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056136 3.629443 2.650219 22 C 3.091379 4.136460 4.653191 4.583652 3.877043 23 C 4.717544 5.571824 6.311922 6.615653 6.136516 24 C 4.830130 5.572409 6.004026 6.184092 5.776658 25 C 6.089659 6.658292 6.901679 7.105774 6.845825 26 C 7.166522 7.723455 8.080891 8.394236 8.152836 27 C 8.374505 8.828520 9.053122 9.367076 9.216983 28 C 8.649912 9.005299 9.004056 9.227827 9.162662 29 C 7.792802 8.121751 7.972653 8.082336 8.030889 30 C 6.479085 6.906847 6.853459 6.937788 6.789142 31 C 10.016979 10.301043 10.216690 10.444762 10.447315 32 H 5.567990 6.196307 6.874511 6.464348 5.641589 33 H 5.546611 6.151509 6.027420 4.908698 3.894605 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727722 37 H 5.536920 6.333492 7.163362 7.574205 7.140090 38 H 7.219628 7.850934 8.391704 8.768839 8.464153 39 H 9.239439 9.694858 9.991677 10.363371 10.213679 40 H 8.287973 8.528844 8.198568 8.225849 8.250272 41 H 5.925506 6.327852 6.123387 6.072080 5.924747 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053266 9.468559 10.898856 33 H 5.003988 6.455420 8.789820 8.599758 9.773834 34 H 2.962807 3.063366 4.266268 4.680898 6.028094 35 H 4.866808 5.269601 6.682019 6.286933 6.999401 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228330 6.868849 5.067699 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199572 7.344296 43 H 3.083855 4.111745 6.089263 6.130089 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920910 13.241759 13.624806 12.751713 11.375617 33 H 11.052179 12.175084 12.160364 11.019375 9.770318 34 H 6.958679 8.237742 8.685524 7.971902 6.641769 35 H 8.126891 8.982992 8.853398 7.840526 6.847911 36 H 6.263561 7.328277 7.311896 6.226941 4.936417 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603081 9.718248 9.743307 8.659597 7.392035 43 H 8.494880 9.710511 9.964014 9.061170 7.747542 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082515 5.538384 6.120263 0.000000 35 H 9.980193 7.909674 7.018550 4.186002 0.000000 36 H 8.631220 6.871823 4.861302 3.973705 5.112438 37 H 6.624398 9.746576 9.767507 4.957658 7.475116 38 H 4.586958 11.773167 11.262480 6.851218 8.501525 39 H 2.673584 14.054978 13.153427 9.021909 9.904620 40 H 2.673909 13.227823 11.204137 8.587575 8.001081 41 H 4.600791 10.747721 8.889127 6.239877 6.156495 42 H 11.051669 5.193965 2.567905 4.797550 6.237047 43 H 11.325496 4.806536 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612560 2.250481 0.000000 39 H 8.327229 4.698244 2.460648 0.000000 40 H 6.549900 6.332839 4.958746 4.300927 0.000000 41 H 4.134316 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830613 10.684829 8.928097 43 H 3.236236 6.968634 8.521841 10.577400 9.502978 41 42 43 41 H 0.000000 42 H 6.577460 0.000000 43 H 7.124327 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329368387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3156 2973. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000153 -0.000000202 -0.000000910 2 9 -0.000000227 0.000001138 0.000000382 3 9 -0.000000328 0.000001408 0.000000758 4 8 -0.000000007 0.000000910 -0.000000894 5 1 -0.000000090 0.000001327 -0.000001031 6 7 -0.000000403 0.000002730 -0.000000301 7 7 -0.000000253 0.000002073 -0.000000832 8 7 -0.000000217 0.000001773 -0.000000420 9 7 0.000000078 -0.000000682 -0.000000017 10 7 0.000000489 -0.000003805 0.000000911 11 6 -0.000000357 0.000002582 -0.000000710 12 6 -0.000000312 0.000002188 -0.000000065 13 6 -0.000000130 0.000001160 -0.000000373 14 6 -0.000000088 0.000000869 -0.000000393 15 6 -0.000000167 0.000000857 0.000000157 16 6 -0.000000171 0.000000943 0.000000033 17 6 -0.000000222 0.000001055 0.000000473 18 6 -0.000000332 0.000001011 0.000001108 19 6 -0.000000357 0.000001162 0.000001146 20 6 -0.000000257 0.000001099 0.000000699 21 6 -0.000000053 0.000000312 -0.000000038 22 6 0.000000096 -0.000000180 -0.000000300 23 6 0.000000260 -0.000000897 -0.000000792 24 6 0.000000223 -0.000001088 -0.000000272 25 6 0.000000277 -0.000001680 -0.000000023 26 6 0.000000423 -0.000002128 -0.000000366 27 6 0.000000434 -0.000002802 -0.000000119 28 6 0.000000402 -0.000002805 0.000000405 29 6 0.000000318 -0.000002261 0.000000675 30 6 0.000000210 -0.000001825 0.000000493 31 6 0.000000388 -0.000003258 0.000000977 32 1 -0.000000346 0.000002901 -0.000000987 33 1 -0.000000369 0.000002136 0.000000257 34 1 -0.000000091 0.000000875 -0.000000390 35 1 -0.000000321 0.000000847 0.000001406 36 1 -0.000000057 0.000000183 0.000000231 37 1 0.000000332 -0.000001134 -0.000001096 38 1 0.000000446 -0.000002049 -0.000000746 39 1 0.000000530 -0.000003033 -0.000000284 40 1 0.000000220 -0.000002391 0.000001218 41 1 0.000000125 -0.000001429 0.000000757 42 1 -0.000000183 0.000001076 0.000000021 43 1 -0.000000065 0.000001035 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003805 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000031 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 119 121 188 DE= 1.77D-11 DEPred=-4.98D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00065 0.00254 0.00397 0.00649 0.00854 Eigenvalues --- 0.01150 0.01559 0.01627 0.01709 0.01781 Eigenvalues --- 0.01824 0.01920 0.01971 0.02036 0.02095 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02195 Eigenvalues --- 0.02206 0.02212 0.02254 0.02273 0.02361 Eigenvalues --- 0.02503 0.02574 0.02581 0.02624 0.03020 Eigenvalues --- 0.03160 0.03622 0.04886 0.05341 0.05711 Eigenvalues --- 0.06000 0.06126 0.06800 0.07108 0.07501 Eigenvalues --- 0.07875 0.08177 0.09171 0.10567 0.12329 Eigenvalues --- 0.12998 0.14390 0.15509 0.15869 0.15931 Eigenvalues --- 0.15983 0.16000 0.16007 0.16042 0.16105 Eigenvalues --- 0.16489 0.17044 0.18400 0.19420 0.21188 Eigenvalues --- 0.22006 0.22220 0.22908 0.23194 0.23868 Eigenvalues --- 0.24040 0.24350 0.24435 0.24802 0.24988 Eigenvalues --- 0.25394 0.25643 0.26052 0.27666 0.28767 Eigenvalues --- 0.29631 0.30704 0.31390 0.32008 0.32600 Eigenvalues --- 0.33304 0.34293 0.34373 0.34724 0.34917 Eigenvalues --- 0.35122 0.35262 0.35330 0.35364 0.35419 Eigenvalues --- 0.35453 0.35545 0.35622 0.35826 0.35984 Eigenvalues --- 0.36132 0.38205 0.39304 0.40307 0.42400 Eigenvalues --- 0.42539 0.44839 0.45653 0.46144 0.46378 Eigenvalues --- 0.46986 0.47806 0.48584 0.49187 0.50361 Eigenvalues --- 0.50719 0.51722 0.52081 0.52203 0.54111 Eigenvalues --- 0.55189 0.55584 0.56959 0.59155 0.61093 Eigenvalues --- 0.64314 0.70258 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.86201719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67025 0.32975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 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0.00000 3.07448 D55 -2.46939 -0.00000 -0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 -0.00000 0.00001 0.00001 1.24708 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03915 D59 -0.20141 0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64563 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0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000005 0.000004 NO Predicted change in Energy=-2.067273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612518 5.315353 7.281434 2 9 0 -1.115679 7.945773 3.831392 3 9 0 3.888838 9.618389 3.864470 4 8 0 3.105109 5.629127 4.901137 5 1 0 3.257160 5.388173 3.965632 6 7 0 5.277052 7.434524 0.956557 7 7 0 4.369515 6.034443 2.467808 8 7 0 4.958078 7.079236 3.088878 9 7 0 2.047214 7.544765 8.477737 10 7 0 -0.367761 9.397650 15.460551 11 6 0 4.583845 6.293993 1.190469 12 6 0 5.490519 7.902984 2.173885 13 6 0 4.934250 7.174483 4.540269 14 6 0 3.530668 6.931667 5.060428 15 6 0 2.415900 8.011401 4.920375 16 6 0 1.057800 7.521372 4.582112 17 6 0 0.114229 8.377761 4.147401 18 6 0 0.348388 9.808763 4.259119 19 6 0 1.637480 10.186829 4.203017 20 6 0 2.661762 9.350701 4.358439 21 6 0 3.062560 7.583974 6.292786 22 6 0 2.279413 6.924841 7.358518 23 6 0 0.980535 5.534056 8.859940 24 6 0 1.311190 6.769195 9.346579 25 6 0 0.950140 7.317847 10.667413 26 6 0 0.332394 6.522232 11.641467 27 6 0 -0.010202 7.052501 12.874988 28 6 0 0.268337 8.396473 13.151349 29 6 0 0.890119 9.200400 12.190029 30 6 0 1.227031 8.659673 10.958168 31 6 0 -0.084017 8.951165 14.430547 32 1 0 4.227303 5.638183 0.409538 33 1 0 6.007545 8.813884 2.438657 34 1 0 0.825973 6.470168 4.700511 35 1 0 -0.477056 10.446084 4.570805 36 1 0 3.689892 8.376079 6.689432 37 1 0 0.405227 4.750889 9.331433 38 1 0 0.122434 5.476893 11.442739 39 1 0 -0.487456 6.433556 13.626226 40 1 0 1.104080 10.240011 12.411367 41 1 0 1.708315 9.272535 10.205438 42 1 0 5.317379 8.152137 4.821911 43 1 0 5.576978 6.395838 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947553 5.276735 0.000000 4 O 2.827029 4.932165 4.195608 0.000000 5 H 3.701985 5.067648 4.278315 0.977931 0.000000 6 N 7.610766 7.028020 3.892604 4.851445 4.161977 7 N 5.593667 5.966565 3.876388 2.772020 1.974455 8 N 5.646377 6.180027 2.862187 2.969949 2.553725 9 N 2.567173 5.634999 5.382724 4.192955 5.145284 10 N 9.353321 11.743281 12.354613 11.737283 12.702328 11 C 6.847362 6.495184 4.322606 4.049415 3.206576 12 C 6.915329 6.811095 2.892417 4.277676 3.810843 13 C 4.690869 6.139954 2.742676 2.421592 2.516693 14 C 3.350318 4.911973 2.962613 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529953 2.338313 3.595451 2.806037 3.125343 17 C 4.630915 1.341323 3.983326 4.131401 4.341508 18 C 5.560858 2.407732 3.567461 5.047876 5.299877 19 C 5.762686 3.569358 2.346562 4.838797 5.070188 20 C 5.092037 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862822 3.273881 2.399984 3.205473 22 C 1.743887 5.000956 4.696150 2.898167 3.850846 23 C 1.714327 5.957918 7.077763 4.493882 5.399867 24 C 2.543478 6.139325 6.694453 4.927459 5.886307 25 C 3.989183 7.168896 7.759411 6.383228 7.345737 26 C 4.701613 8.069737 9.094843 7.342863 8.292092 27 C 6.077725 9.154596 10.147695 8.678332 9.634431 28 C 6.764320 9.432933 10.042272 9.152676 10.117328 29 C 6.301567 8.687008 8.859005 8.413567 9.368920 30 C 4.985123 7.535839 7.637075 7.028443 7.982462 31 C 8.197999 10.696599 11.307995 10.583766 11.548716 32 H 7.359638 6.751409 5.281397 4.629673 3.694521 33 H 7.416769 7.309832 2.677516 4.962925 4.650996 34 H 2.934862 2.588974 4.471175 2.437635 2.760695 35 H 6.167514 2.684423 4.499447 6.011997 6.316096 36 H 3.746197 5.607768 3.092463 3.329522 4.066193 37 H 2.445131 6.539945 8.106527 5.261956 6.109948 38 H 4.422997 8.096967 9.421674 7.191110 8.108113 39 H 6.776183 9.930772 11.161854 9.469995 10.413552 40 H 7.129304 9.154607 9.010590 9.037030 9.975296 41 H 4.921206 7.096738 6.714326 6.584912 7.511483 42 H 5.274712 6.512138 2.259937 3.356486 3.552072 43 H 4.719452 6.961883 3.799334 2.588717 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617658 6.142446 0.000000 10 N 15.687053 14.232509 13.667403 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420322 12 C 1.321707 2.198747 1.341367 7.191885 14.597567 13 C 3.609449 2.431812 1.454708 4.896503 12.341247 14 C 4.488260 2.868859 2.438501 3.775516 11.377231 15 C 4.922482 3.706758 3.268941 3.606730 10.989348 16 C 5.563657 4.201035 4.199691 4.019375 11.130727 17 C 6.142143 5.140003 5.125379 4.814781 11.369250 18 C 6.390278 5.798598 5.483522 5.080199 11.231828 19 C 5.600104 5.264719 4.682393 5.041984 11.461931 20 C 4.699391 4.181922 3.470505 4.539568 11.508132 21 C 5.779416 4.328930 3.756697 2.409663 9.955121 22 C 7.087364 5.392623 5.042709 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307994 7.766166 24 C 9.303935 7.563775 7.249465 1.377726 6.863549 25 C 10.631862 8.976233 8.576403 2.459623 5.388564 26 C 11.808863 10.034555 9.739301 3.741039 4.831527 27 C 13.044155 11.337008 10.975083 4.879662 3.508947 28 C 13.218378 11.684900 11.179540 5.072718 2.596034 29 C 12.188289 10.800512 10.192084 4.226240 3.509628 30 C 10.859829 9.426200 8.851227 2.840468 4.833159 31 C 14.580455 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179654 33 H 2.152411 3.226342 2.129124 7.332487 14.510515 34 H 5.895701 4.210880 4.476899 4.112617 11.214883 35 H 7.432499 6.882908 6.562961 5.482126 10.940645 36 H 6.022579 4.875167 4.031636 2.566614 9.718060 37 H 10.053612 8.029472 8.069643 3.351218 7.730200 38 H 11.847464 9.944744 9.784576 4.095377 5.635197 39 H 13.955358 12.176196 11.878823 5.845193 3.487826 40 H 12.509881 11.279372 10.571310 4.860792 3.489042 41 H 10.082459 8.799894 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126532 43 H 4.146898 2.792817 2.085987 5.114040 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643454 4.124105 2.680858 1.558251 0.000000 16 C 5.044075 5.059069 3.892165 2.586815 1.482898 17 C 5.750043 5.746710 4.983456 3.820584 2.455484 18 C 6.301532 5.867001 5.296094 4.364250 2.818222 19 C 5.736783 4.917238 4.478466 3.862045 2.419303 20 C 4.803529 3.856167 3.151696 2.664491 1.473073 21 C 5.478320 4.791878 2.596579 1.470828 1.576190 22 C 6.614620 6.176438 3.879821 2.616659 2.672786 23 C 8.507769 8.405660 6.081318 4.784641 4.870081 24 C 8.801035 8.378533 6.032532 4.829448 4.728081 25 C 10.201203 9.648701 7.309964 6.184378 5.971425 26 C 11.284958 10.869584 8.487022 7.328484 7.192476 27 C 12.578099 12.062125 9.691750 8.580192 8.371459 28 C 12.888238 12.166324 9.869889 8.845986 8.515236 29 C 11.961652 11.098203 8.886966 7.934158 7.522606 30 C 10.595876 9.793546 7.559015 6.563238 6.187780 31 C 14.288077 13.505551 11.231973 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145195 5.494979 4.171293 2.767290 2.225221 35 H 7.367445 6.915529 6.323492 5.352823 3.797246 36 H 5.947506 4.884285 2.758834 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210747 10.982436 8.583675 7.380129 7.363759 39 H 13.430771 13.001982 10.606531 9.474510 9.311870 40 H 12.393077 11.380184 9.274797 8.418419 7.924805 41 H 9.920183 8.982571 6.848549 5.939004 5.479328 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899539 3.168858 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056133 3.629441 2.650219 22 C 3.091378 4.136456 4.653185 4.583648 3.877043 23 C 4.717543 5.571820 6.311916 6.615649 6.136515 24 C 4.830127 5.572401 6.004016 6.184086 5.776656 25 C 6.089655 6.658282 6.901666 7.105765 6.845823 26 C 7.166518 7.723446 8.080879 8.394228 8.152833 27 C 8.374500 8.828509 9.053108 9.367067 9.216979 28 C 8.649906 9.005286 9.004039 9.227815 9.162658 29 C 7.792794 8.121736 7.972635 8.082323 8.030885 30 C 6.479078 6.906834 6.853443 6.937776 6.789138 31 C 10.016972 10.301029 10.216673 10.444750 10.447310 32 H 5.567991 6.196313 6.874518 6.464352 5.641589 33 H 5.546617 6.151519 6.027431 4.908708 3.894611 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387174 4.373174 3.697766 2.727722 37 H 5.536919 6.333488 7.163357 7.574202 7.140090 38 H 7.219626 7.850927 8.391694 8.768832 8.464152 39 H 9.239435 9.694848 9.991664 10.363362 10.213676 40 H 8.287966 8.528828 8.198548 8.225835 8.250266 41 H 5.925499 6.327839 6.123369 6.072068 5.924742 42 H 4.312700 5.251537 5.268018 4.250253 2.950197 43 H 4.672540 5.867712 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305184 7.330627 9.053268 9.468559 10.898856 33 H 5.003990 6.455423 8.789822 8.599761 9.773836 34 H 2.962807 3.063367 4.266268 4.680897 6.028091 35 H 4.866804 5.269594 6.682011 6.286919 6.999384 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228330 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751452 4.143654 6.478291 6.199573 7.344297 43 H 3.083854 4.111744 6.089263 6.130090 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920910 13.241759 13.624806 12.751712 11.375616 33 H 11.052182 12.175087 12.160366 11.019378 9.770321 34 H 6.958678 8.237740 8.685520 7.971897 6.641765 35 H 8.126874 8.982973 8.853375 7.840501 6.847888 36 H 6.263561 7.328277 7.311896 6.226941 4.936418 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718249 9.743309 8.659599 7.392036 43 H 8.494882 9.710513 9.964017 9.061173 7.747544 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082511 5.538385 6.120268 0.000000 35 H 9.980169 7.909682 7.018560 4.186002 0.000000 36 H 8.631221 6.871823 4.861304 3.973705 5.112432 37 H 6.624398 9.746577 9.767510 4.957659 7.475108 38 H 4.586958 11.773168 11.262483 6.851218 8.501512 39 H 2.673584 14.054979 13.153429 9.021907 9.904601 40 H 2.673909 13.227821 11.204140 8.587570 8.001054 41 H 4.600791 10.747720 8.889129 6.239872 6.156472 42 H 11.051670 5.193964 2.567905 4.797550 6.237045 43 H 11.325499 4.806537 3.519906 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612560 2.250482 0.000000 39 H 8.327229 4.698244 2.460648 0.000000 40 H 6.549901 6.332839 4.958746 4.300927 0.000000 41 H 4.134317 4.786147 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830614 10.684830 8.928099 43 H 3.236235 6.968635 8.521842 10.577402 9.502981 41 42 43 41 H 0.000000 42 H 6.577461 0.000000 43 H 7.124329 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330129895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1297. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2328 1566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2259 2138. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000220 -0.000000963 2 9 -0.000000224 0.000001114 0.000000369 3 9 -0.000000307 0.000001397 0.000000779 4 8 -0.000000035 0.000000915 -0.000000904 5 1 -0.000000067 0.000001319 -0.000001013 6 7 -0.000000430 0.000002743 -0.000000259 7 7 -0.000000185 0.000001952 -0.000000805 8 7 -0.000000226 0.000001825 -0.000000408 9 7 0.000000107 -0.000000714 0.000000042 10 7 0.000000508 -0.000003825 0.000000945 11 6 -0.000000302 0.000002622 -0.000000734 12 6 -0.000000375 0.000002219 -0.000000142 13 6 -0.000000158 0.000001187 -0.000000363 14 6 -0.000000088 0.000000843 -0.000000366 15 6 -0.000000132 0.000000935 0.000000171 16 6 -0.000000169 0.000000919 0.000000098 17 6 -0.000000251 0.000001106 0.000000462 18 6 -0.000000259 0.000001023 0.000001032 19 6 -0.000000364 0.000001080 0.000001130 20 6 -0.000000326 0.000001137 0.000000743 21 6 -0.000000015 0.000000316 -0.000000104 22 6 0.000000048 -0.000000163 -0.000000266 23 6 0.000000250 -0.000000874 -0.000000778 24 6 0.000000234 -0.000001056 -0.000000307 25 6 0.000000269 -0.000001679 -0.000000033 26 6 0.000000412 -0.000002103 -0.000000386 27 6 0.000000423 -0.000002799 -0.000000106 28 6 0.000000408 -0.000002818 0.000000424 29 6 0.000000343 -0.000002264 0.000000684 30 6 0.000000214 -0.000001848 0.000000493 31 6 0.000000389 -0.000003252 0.000000906 32 1 -0.000000340 0.000002897 -0.000000970 33 1 -0.000000395 0.000002132 0.000000259 34 1 -0.000000096 0.000000849 -0.000000373 35 1 -0.000000334 0.000000847 0.000001376 36 1 -0.000000063 0.000000181 0.000000233 37 1 0.000000336 -0.000001135 -0.000001101 38 1 0.000000429 -0.000002044 -0.000000750 39 1 0.000000524 -0.000003020 -0.000000287 40 1 0.000000234 -0.000002399 0.000001232 41 1 0.000000126 -0.000001435 0.000000770 42 1 -0.000000176 0.000001071 0.000000019 43 1 -0.000000069 0.000001021 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000034 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 119 121 189 DE= 2.14D-11 DEPred=-2.07D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00060 0.00253 0.00377 0.00656 0.00856 Eigenvalues --- 0.01137 0.01558 0.01627 0.01709 0.01772 Eigenvalues --- 0.01824 0.01919 0.01971 0.02037 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02194 Eigenvalues --- 0.02206 0.02212 0.02254 0.02273 0.02362 Eigenvalues --- 0.02503 0.02574 0.02576 0.02623 0.02989 Eigenvalues --- 0.03178 0.03617 0.04876 0.05331 0.05705 Eigenvalues --- 0.05994 0.06131 0.06800 0.07108 0.07501 Eigenvalues --- 0.07875 0.08169 0.09169 0.10563 0.12326 Eigenvalues --- 0.12999 0.14391 0.15512 0.15866 0.15924 Eigenvalues --- 0.15981 0.15999 0.16006 0.16041 0.16101 Eigenvalues --- 0.16488 0.17019 0.18399 0.19392 0.21185 Eigenvalues --- 0.22007 0.22212 0.22899 0.23207 0.23862 Eigenvalues --- 0.24041 0.24350 0.24423 0.24804 0.24988 Eigenvalues --- 0.25392 0.25615 0.26035 0.27623 0.28725 Eigenvalues --- 0.29580 0.30691 0.31361 0.31951 0.32601 Eigenvalues --- 0.33295 0.34230 0.34375 0.34723 0.34912 Eigenvalues --- 0.35121 0.35253 0.35332 0.35363 0.35419 Eigenvalues --- 0.35453 0.35544 0.35617 0.35825 0.35983 Eigenvalues --- 0.36130 0.38109 0.39343 0.40308 0.42401 Eigenvalues --- 0.42537 0.44720 0.45656 0.46162 0.46373 Eigenvalues --- 0.47009 0.47743 0.48587 0.49073 0.50328 Eigenvalues --- 0.50713 0.51703 0.52051 0.52219 0.54151 Eigenvalues --- 0.55131 0.55601 0.56950 0.59112 0.61113 Eigenvalues --- 0.64313 0.70425 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.42645592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68692 0.31308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 -0.00000 0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000012 0.000004 NO Predicted change in Energy=-7.019813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612505 5.315359 7.281432 2 9 0 -1.115670 7.945765 3.831359 3 9 0 3.888846 9.618391 3.864486 4 8 0 3.105106 5.629128 4.901141 5 1 0 3.257161 5.388173 3.965636 6 7 0 5.277047 7.434529 0.956563 7 7 0 4.369518 6.034442 2.467814 8 7 0 4.958078 7.079237 3.088884 9 7 0 2.047210 7.544767 8.477739 10 7 0 -0.367744 9.397642 15.460563 11 6 0 4.583844 6.293995 1.190475 12 6 0 5.490514 7.902988 2.173891 13 6 0 4.934249 7.174481 4.540275 14 6 0 3.530665 6.931668 5.060432 15 6 0 2.415898 8.011403 4.920374 16 6 0 1.057801 7.521372 4.582104 17 6 0 0.114234 8.377757 4.147377 18 6 0 0.348390 9.808759 4.259087 19 6 0 1.637482 10.186828 4.202998 20 6 0 2.661763 9.350701 4.358437 21 6 0 3.062555 7.583977 6.292787 22 6 0 2.279405 6.924845 7.358519 23 6 0 0.980524 5.534061 8.859939 24 6 0 1.311185 6.769197 9.346581 25 6 0 0.950139 7.317848 10.667416 26 6 0 0.332398 6.522230 11.641472 27 6 0 -0.010193 7.052497 12.874995 28 6 0 0.268345 8.396469 13.151357 29 6 0 0.890122 9.200398 12.190035 30 6 0 1.227029 8.659674 10.958172 31 6 0 -0.084003 8.951159 14.430558 32 1 0 4.227305 5.638185 0.409543 33 1 0 6.007537 8.813889 2.438664 34 1 0 0.825973 6.470169 4.700508 35 1 0 -0.477059 10.446082 4.570759 36 1 0 3.689886 8.376081 6.689434 37 1 0 0.405213 4.750895 9.331430 38 1 0 0.122440 5.476892 11.442743 39 1 0 -0.487443 6.433550 13.626234 40 1 0 1.104083 10.240010 12.411374 41 1 0 1.708309 9.272537 10.205441 42 1 0 5.317380 8.152134 4.821919 43 1 0 5.576974 6.395834 4.960052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947549 5.276738 0.000000 4 O 2.827029 4.932159 4.195608 0.000000 5 H 3.701985 5.067639 4.278318 0.977931 0.000000 6 N 7.610763 7.027991 3.892605 4.851443 4.161975 7 N 5.593668 5.966549 3.876394 2.772021 1.974456 8 N 5.646377 6.180013 2.862188 2.969949 2.553725 9 N 2.567173 5.635020 5.382717 4.192955 5.145284 10 N 9.353321 11.743327 12.354606 11.737282 12.702328 11 C 6.847360 6.495159 4.322611 4.049415 3.206575 12 C 6.915327 6.811072 2.892414 4.277675 3.810841 13 C 4.690870 6.139949 2.742673 2.421592 2.516691 14 C 3.350319 4.911970 2.962611 1.379523 1.912004 15 C 3.672695 3.696246 2.422166 2.480043 2.915576 16 C 3.529951 2.338313 3.595453 2.806034 3.125340 17 C 4.630917 1.341323 3.983328 4.131397 4.341502 18 C 5.560862 2.407732 3.567461 5.047874 5.299872 19 C 5.762689 3.569359 2.346561 4.838796 5.070186 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862827 3.273874 2.399984 3.205473 22 C 1.743887 5.000967 4.696143 2.898166 3.850846 23 C 1.714327 5.957933 7.077757 4.493882 5.399867 24 C 2.543478 6.139349 6.694446 4.927458 5.886307 25 C 3.989183 7.168928 7.759404 6.383227 7.345736 26 C 4.701613 8.069772 9.094837 7.342861 8.292091 27 C 6.077725 9.154636 10.147689 8.678330 9.634430 28 C 6.764320 9.432973 10.042265 9.152674 10.117328 29 C 6.301567 8.687046 8.858997 8.413566 9.368920 30 C 4.985123 7.535872 7.637067 7.028443 7.982463 31 C 8.197999 10.696642 11.307988 10.583765 11.548715 32 H 7.359637 6.751381 5.281404 4.629673 3.694521 33 H 7.416766 7.309810 2.677506 4.962923 4.650994 34 H 2.934857 2.588973 4.471178 2.437632 2.760694 35 H 6.167522 2.684421 4.499447 6.011996 6.316092 36 H 3.746197 5.607774 3.092451 3.329521 4.066193 37 H 2.445131 6.539959 8.106522 5.261956 6.109949 38 H 4.422997 8.097001 9.421668 7.191108 8.108112 39 H 6.776183 9.930813 11.161848 9.469993 10.413550 40 H 7.129304 9.154644 9.010583 9.037030 9.975297 41 H 4.921206 7.096767 6.714318 6.584912 7.511484 42 H 5.274713 6.512138 2.259933 3.356485 3.552071 43 H 4.719454 6.961876 3.799331 2.588714 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617658 6.142444 0.000000 10 N 15.687049 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420321 12 C 1.321707 2.198747 1.341367 7.191881 14.597563 13 C 3.609450 2.431811 1.454707 4.896502 12.341243 14 C 4.488258 2.868860 2.438500 3.775516 11.377230 15 C 4.922475 3.706759 3.268940 3.606733 10.989354 16 C 5.563643 4.201030 4.199684 4.019384 11.130743 17 C 6.142118 5.139991 5.125367 4.814801 11.369286 18 C 6.390250 5.798586 5.483510 5.080223 11.231871 19 C 5.600082 5.264712 4.682385 5.042001 11.461960 20 C 4.699380 4.181921 3.470501 4.539572 11.508141 21 C 5.779412 4.328930 3.756696 2.409663 9.955122 22 C 7.087360 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177296 2.307994 7.766165 24 C 9.303931 7.563776 7.249463 1.377726 6.863549 25 C 10.631859 8.976233 8.576401 2.459623 5.388564 26 C 11.808858 10.034555 9.739298 3.741039 4.831527 27 C 13.044151 11.337007 10.975081 4.879662 3.508947 28 C 13.218375 11.684900 11.179537 5.072718 2.596034 29 C 12.188286 10.800512 10.192082 4.226241 3.509628 30 C 10.859826 9.426201 8.851226 2.840469 4.833159 31 C 14.580452 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179655 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895692 4.210878 4.476895 4.112621 11.214894 35 H 7.432469 6.882896 6.562950 5.482157 10.940704 36 H 6.022575 4.875167 4.031635 2.566613 9.718058 37 H 10.053609 8.029473 8.069643 3.351218 7.730200 38 H 11.847460 9.944742 9.784573 4.095376 5.635197 39 H 13.955354 12.176195 11.878820 5.845193 3.487826 40 H 12.509878 11.279373 10.571309 4.860792 3.489042 41 H 10.082455 8.799896 8.125081 2.466779 5.651722 42 H 3.931611 3.305280 2.069690 4.942462 12.126528 43 H 4.146899 2.792814 2.085987 5.114039 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621683 1.516433 0.000000 15 C 4.643450 4.124098 2.680859 1.558253 0.000000 16 C 5.044064 5.059058 3.892163 2.586814 1.482898 17 C 5.750022 5.746690 4.983452 3.820583 2.455484 18 C 6.301510 5.866979 5.296092 4.364251 2.818222 19 C 5.736767 4.917220 4.478466 3.862046 2.419304 20 C 4.803523 3.856157 3.151696 2.664491 1.473072 21 C 5.478318 4.791874 2.596580 1.470828 1.576190 22 C 6.614619 6.176435 3.879822 2.616659 2.672787 23 C 8.507768 8.405657 6.081318 4.784641 4.870082 24 C 8.801033 8.378529 6.032531 4.829448 4.728083 25 C 10.201201 9.648697 7.309962 6.184377 5.971428 26 C 11.284956 10.869579 8.487018 7.328482 7.192480 27 C 12.578097 12.062120 9.691747 8.580191 8.371464 28 C 12.888236 12.166319 9.869886 8.845985 8.515241 29 C 11.961651 11.098199 8.886965 7.934157 7.522611 30 C 10.595875 9.793542 7.559014 6.563238 6.187784 31 C 14.288076 13.505546 11.231970 10.244191 9.878069 32 H 1.080307 3.136552 4.463510 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068331 4.438776 34 H 5.145189 5.494971 4.171291 2.767289 2.225221 35 H 7.367421 6.915507 6.323492 5.352826 3.797248 36 H 5.947504 4.884282 2.758835 2.182964 2.210341 37 H 9.279939 9.328791 7.024323 5.724129 5.842190 38 H 11.210745 10.982431 8.583670 7.380127 7.363763 39 H 13.430769 13.001976 10.606526 9.474508 9.311875 40 H 12.393076 11.380180 9.274796 8.418419 7.924810 41 H 9.920183 8.982568 6.848550 5.939004 5.479331 42 H 4.144652 2.665352 1.087160 2.176873 2.906561 43 H 3.899537 3.168861 1.093435 2.117681 3.550217 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731685 4.056141 3.629447 2.650219 22 C 3.091382 4.136467 4.653199 4.583657 3.877044 23 C 4.717547 5.571832 6.311931 6.615658 6.136516 24 C 4.830135 5.572421 6.004040 6.184101 5.776660 25 C 6.089666 6.658307 6.901697 7.105785 6.845828 26 C 7.166531 7.723473 8.080912 8.394249 8.152839 27 C 8.374514 8.828540 9.053144 9.367091 9.216987 28 C 8.649921 9.005318 9.004078 9.227841 9.162666 29 C 7.792808 8.121766 7.972672 8.082348 8.030892 30 C 6.479090 6.906860 6.853476 6.937799 6.789144 31 C 10.016988 10.301063 10.216714 10.444777 10.447319 32 H 5.567981 6.196291 6.874494 6.464336 5.641584 33 H 5.546604 6.151498 6.027408 4.908687 3.894598 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387180 4.373184 3.697773 2.727722 37 H 5.536922 6.333499 7.163371 7.574211 7.140091 38 H 7.219638 7.850953 8.391725 8.768852 8.464157 39 H 9.239450 9.694880 9.991701 10.363387 10.213684 40 H 8.287979 8.528858 8.198586 8.225860 8.250274 41 H 5.925509 6.327863 6.123400 6.072089 5.924747 42 H 4.312701 5.251538 5.268021 4.250258 2.950200 43 H 4.672537 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721930 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127582 4.132146 3.772639 2.485600 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305182 7.330626 9.053266 9.468558 10.898855 33 H 5.003985 6.455418 8.789819 8.599756 9.773831 34 H 2.962806 3.063367 4.266269 4.680901 6.028098 35 H 4.866815 5.269612 6.682033 6.286952 6.999426 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293340 4.840450 2.722215 2.734423 2.162253 39 H 8.228330 6.868849 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896940 4.634909 3.406481 41 H 4.471473 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920909 13.241758 13.624805 12.751712 11.375616 33 H 11.052175 12.175080 12.160360 11.019372 9.770315 34 H 6.958686 8.237749 8.685530 7.971905 6.641772 35 H 8.126919 8.983023 8.853428 7.840553 6.847935 36 H 6.263559 7.328275 7.311895 6.226940 4.936417 37 H 2.911910 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603078 9.718244 9.743305 8.659596 7.392034 43 H 8.494877 9.710508 9.964013 9.061171 7.747544 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082521 5.538379 6.120259 0.000000 35 H 9.980226 7.909655 7.018537 4.186001 0.000000 36 H 8.631220 6.871822 4.861299 3.973705 5.112447 37 H 6.624398 9.746576 9.767506 4.957659 7.475128 38 H 4.586959 11.773167 11.262476 6.851226 8.501554 39 H 2.673584 14.054978 13.153422 9.021917 9.904653 40 H 2.673909 13.227821 11.204134 8.587578 8.001107 41 H 4.600792 10.747720 8.889124 6.239877 6.156515 42 H 11.051666 5.193965 2.567905 4.797550 6.237051 43 H 11.325494 4.806535 3.519911 4.758666 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612558 2.250483 0.000000 39 H 8.327227 4.698245 2.460648 0.000000 40 H 6.549901 6.332839 4.958746 4.300927 0.000000 41 H 4.134317 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830609 10.684825 8.928097 43 H 3.236239 6.968635 8.521836 10.577395 9.502980 41 42 43 41 H 0.000000 42 H 6.577462 0.000000 43 H 7.124331 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328346778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000009 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2869 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 839. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3026 2939. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000193 -0.000000140 -0.000000878 2 9 -0.000000231 0.000001148 0.000000415 3 9 -0.000000351 0.000001412 0.000000695 4 8 -0.000000011 0.000000933 -0.000000885 5 1 -0.000000101 0.000001328 -0.000001038 6 7 -0.000000370 0.000002721 -0.000000335 7 7 -0.000000258 0.000002145 -0.000000841 8 7 -0.000000235 0.000001746 -0.000000438 9 7 0.000000112 -0.000000626 -0.000000080 10 7 0.000000470 -0.000003786 0.000000927 11 6 -0.000000356 0.000002513 -0.000000686 12 6 -0.000000321 0.000002205 -0.000000002 13 6 -0.000000136 0.000001151 -0.000000374 14 6 -0.000000084 0.000000904 -0.000000378 15 6 -0.000000187 0.000000750 0.000000143 16 6 -0.000000174 0.000000954 -0.000000035 17 6 -0.000000212 0.000001041 0.000000496 18 6 -0.000000380 0.000001013 0.000001142 19 6 -0.000000375 0.000001231 0.000001164 20 6 -0.000000182 0.000001065 0.000000706 21 6 -0.000000102 0.000000302 -0.000000001 22 6 0.000000124 -0.000000224 -0.000000359 23 6 0.000000268 -0.000000945 -0.000000828 24 6 0.000000183 -0.000001144 -0.000000266 25 6 0.000000288 -0.000001669 -0.000000014 26 6 0.000000369 -0.000002134 -0.000000270 27 6 0.000000458 -0.000002567 -0.000000064 28 6 0.000000373 -0.000002757 0.000000487 29 6 0.000000219 -0.000002392 0.000000866 30 6 0.000000229 -0.000001744 0.000000563 31 6 0.000000493 -0.000003422 0.000000643 32 1 -0.000000339 0.000002900 -0.000000999 33 1 -0.000000363 0.000002140 0.000000248 34 1 -0.000000081 0.000000885 -0.000000396 35 1 -0.000000298 0.000000840 0.000001439 36 1 -0.000000061 0.000000195 0.000000226 37 1 0.000000326 -0.000001140 -0.000001084 38 1 0.000000431 -0.000002070 -0.000000774 39 1 0.000000532 -0.000003020 -0.000000331 40 1 0.000000229 -0.000002432 0.000001195 41 1 0.000000152 -0.000001431 0.000000733 42 1 -0.000000185 0.000001077 0.000000023 43 1 -0.000000059 0.000001045 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003786 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 0.000000149 RMS 0.000000045 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 119 121 190 DE= 1.23D-11 DEPred=-7.02D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00057 0.00260 0.00394 0.00650 0.00856 Eigenvalues --- 0.01125 0.01559 0.01626 0.01707 0.01768 Eigenvalues --- 0.01824 0.01920 0.01972 0.02037 0.02096 Eigenvalues --- 0.02114 0.02144 0.02155 0.02185 0.02192 Eigenvalues --- 0.02206 0.02207 0.02254 0.02273 0.02361 Eigenvalues --- 0.02503 0.02572 0.02576 0.02623 0.02983 Eigenvalues --- 0.03163 0.03619 0.04878 0.05329 0.05705 Eigenvalues --- 0.05995 0.06130 0.06801 0.07101 0.07502 Eigenvalues --- 0.07875 0.08181 0.09169 0.10559 0.12313 Eigenvalues --- 0.12998 0.14392 0.15510 0.15864 0.15922 Eigenvalues --- 0.15980 0.15999 0.16006 0.16041 0.16100 Eigenvalues --- 0.16488 0.17003 0.18400 0.19369 0.21184 Eigenvalues --- 0.22007 0.22210 0.22895 0.23201 0.23860 Eigenvalues --- 0.24041 0.24351 0.24416 0.24803 0.24988 Eigenvalues --- 0.25391 0.25612 0.26038 0.27610 0.28725 Eigenvalues --- 0.29564 0.30696 0.31338 0.31943 0.32600 Eigenvalues --- 0.33289 0.34226 0.34379 0.34723 0.34904 Eigenvalues --- 0.35121 0.35247 0.35330 0.35363 0.35419 Eigenvalues --- 0.35453 0.35543 0.35621 0.35827 0.35983 Eigenvalues --- 0.36128 0.38080 0.39369 0.40310 0.42409 Eigenvalues --- 0.42538 0.44777 0.45654 0.46150 0.46374 Eigenvalues --- 0.47013 0.47682 0.48572 0.49030 0.50330 Eigenvalues --- 0.50714 0.51696 0.52046 0.52215 0.54167 Eigenvalues --- 0.55110 0.55615 0.56967 0.59083 0.61135 Eigenvalues --- 0.64313 0.70576 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.35990167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.71448307D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 -0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 -0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 -0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 -0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13116 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99298 A50 2.19257 0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07924 -0.00000 0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10660 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 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0.00001 1.21801 D23 2.29767 0.00000 0.00000 0.00001 0.00001 2.29768 D24 0.14553 0.00000 0.00000 0.00001 0.00001 0.14554 D25 -1.93168 0.00000 0.00000 0.00001 0.00001 -1.93166 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00001 -0.00001 -1.30147 D32 -2.60509 -0.00000 0.00000 -0.00001 -0.00001 -2.60510 D33 -2.97224 0.00000 0.00000 -0.00000 -0.00000 -2.97225 D34 0.80677 0.00000 0.00000 -0.00001 -0.00001 0.80676 D35 -0.49686 0.00000 0.00000 -0.00001 -0.00001 -0.49687 D36 -0.86949 0.00000 0.00000 -0.00000 -0.00000 -0.86950 D37 2.90952 0.00000 0.00000 -0.00001 -0.00001 2.90951 D38 1.60589 -0.00000 0.00000 -0.00001 -0.00001 1.60588 D39 -0.04160 0.00000 0.00000 0.00001 0.00001 -0.04159 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00001 0.00001 2.45297 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00001 -0.00001 0.07397 D44 2.66665 0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 -0.00000 -2.39359 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87809 -0.00000 0.00000 -0.00002 -0.00002 -2.87811 D48 0.27821 -0.00000 0.00000 -0.00001 -0.00001 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00001 -0.00001 -0.28933 D50 2.86698 0.00000 0.00000 -0.00001 -0.00001 2.86698 D51 2.28820 -0.00000 0.00000 -0.00002 -0.00002 2.28818 D52 -0.83868 -0.00000 0.00000 -0.00002 -0.00002 -0.83870 D53 0.07751 0.00000 0.00000 0.00002 0.00002 0.07753 D54 3.07446 0.00000 0.00000 0.00002 0.00002 3.07448 D55 -2.46940 0.00000 0.00000 0.00002 0.00002 -2.46938 D56 0.52756 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24706 0.00000 0.00000 0.00003 0.00003 1.24709 D58 -2.03917 0.00000 0.00000 0.00002 0.00002 -2.03914 D59 -0.20141 0.00000 0.00000 0.00001 0.00001 -0.20141 D60 -2.55545 0.00000 0.00000 0.00001 0.00001 -2.55544 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20820 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00002 0.00002 -0.12653 D76 3.00202 0.00000 0.00000 0.00002 0.00002 3.00205 D77 1.19189 0.00000 0.00000 0.00002 0.00002 1.19191 D78 -1.96272 0.00000 0.00000 0.00002 0.00002 -1.96271 D79 -2.74184 0.00000 0.00000 0.00002 0.00002 -2.74182 D80 0.38673 0.00000 0.00000 0.00002 0.00002 0.38675 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 -0.00001 -0.00001 -3.12684 D84 0.00698 -0.00000 0.00000 -0.00001 -0.00001 0.00698 D85 -3.01777 -0.00000 0.00000 -0.00006 -0.00006 -3.01783 D86 0.12472 -0.00000 0.00000 -0.00006 -0.00006 0.12466 D87 0.13193 -0.00000 0.00000 -0.00006 -0.00006 0.13187 D88 -3.00876 0.00000 0.00000 -0.00006 -0.00006 -3.00883 D89 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00001 -0.00001 0.01694 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 0.00000 -0.00001 -0.00001 -3.12555 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00001 0.00001 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.975628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612561 5.315338 7.281446 2 9 0 -1.115689 7.945759 3.831439 3 9 0 3.888822 9.618390 3.864454 4 8 0 3.105123 5.629126 4.901136 5 1 0 3.257170 5.388173 3.965630 6 7 0 5.277039 7.434529 0.956544 7 7 0 4.369512 6.034448 2.467801 8 7 0 4.958076 7.079243 3.088867 9 7 0 2.047224 7.544764 8.477735 10 7 0 -0.367796 9.397667 15.460529 11 6 0 4.583835 6.293997 1.190461 12 6 0 5.490511 7.902990 2.173871 13 6 0 4.934255 7.174491 4.540258 14 6 0 3.530677 6.931668 5.060425 15 6 0 2.415903 8.011396 4.920378 16 6 0 1.057801 7.521362 4.582129 17 6 0 0.114221 8.377750 4.147434 18 6 0 0.348377 9.808752 4.259156 19 6 0 1.637467 10.186822 4.203037 20 6 0 2.661754 9.350698 4.358442 21 6 0 3.062574 7.583973 6.292786 22 6 0 2.279434 6.924836 7.358521 23 6 0 0.980571 5.534042 8.859949 24 6 0 1.311207 6.769189 9.346581 25 6 0 0.950145 7.317847 10.667409 26 6 0 0.332345 6.522248 11.641444 27 6 0 -0.010259 7.052522 12.874960 28 6 0 0.268322 8.396482 13.151336 29 6 0 0.890155 9.200392 12.190036 30 6 0 1.227076 8.659661 10.958179 31 6 0 -0.084042 8.951179 14.430530 32 1 0 4.227292 5.638185 0.409531 33 1 0 6.007537 8.813892 2.438639 34 1 0 0.825980 6.470157 4.700527 35 1 0 -0.477065 10.446069 4.570858 36 1 0 3.689903 8.376081 6.689429 37 1 0 0.405276 4.750868 9.331446 38 1 0 0.122347 5.476920 11.442702 39 1 0 -0.487556 6.433589 13.626182 40 1 0 1.104149 10.239994 12.411385 41 1 0 1.708399 9.272511 10.205464 42 1 0 5.317380 8.152148 4.821896 43 1 0 5.576989 6.395851 4.960034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124940 0.000000 3 F 5.947558 5.276733 0.000000 4 O 2.827026 4.932169 4.195607 0.000000 5 H 3.701983 5.067657 4.278312 0.977931 0.000000 6 N 7.610766 7.028040 3.892601 4.851444 4.161975 7 N 5.593663 5.966577 3.876383 2.772018 1.974453 8 N 5.646374 6.180039 2.862186 2.969948 2.553725 9 N 2.567173 5.634970 5.382729 4.192956 5.145284 10 N 9.353322 11.743216 12.354613 11.737285 12.702328 11 C 6.847360 6.495203 4.322600 4.049414 3.206574 12 C 6.915328 6.811112 2.892417 4.277676 3.810842 13 C 4.690865 6.139959 2.742678 2.421593 2.516693 14 C 3.350317 4.911975 2.962615 1.379523 1.912004 15 C 3.672700 3.696247 2.422167 2.480041 2.915574 16 C 3.529959 2.338313 3.595450 2.806038 3.125346 17 C 4.630920 1.341323 3.983324 4.131404 4.341515 18 C 5.560860 2.407732 3.567461 5.047877 5.299882 19 C 5.762688 3.569357 2.346562 4.838796 5.070190 20 C 5.092041 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862818 3.273887 2.399984 3.205474 22 C 1.743887 5.000945 4.696155 2.898166 3.850846 23 C 1.714327 5.957902 7.077767 4.493881 5.399866 24 C 2.543478 6.139294 6.694457 4.927460 5.886307 25 C 3.989183 7.168851 7.759414 6.383229 7.345737 26 C 4.701613 8.069657 9.094844 7.342868 8.292096 27 C 6.077726 9.154514 10.147695 8.678336 9.634434 28 C 6.764321 9.432875 10.042274 9.152677 10.117329 29 C 6.301569 8.686982 8.859009 8.413565 9.368918 30 C 4.985124 7.535823 7.637080 7.028441 7.982460 31 C 8.198000 10.696537 11.307996 10.583768 11.548716 32 H 7.359637 6.751429 5.281390 4.629672 3.694520 33 H 7.416769 7.309849 2.677521 4.962925 4.650996 34 H 2.934870 2.588975 4.471173 2.437637 2.760697 35 H 6.167514 2.684424 4.499447 6.011996 6.316100 36 H 3.746195 5.607762 3.092472 3.329522 4.066194 37 H 2.445131 6.539934 8.106532 5.261953 6.109946 38 H 4.422997 8.096865 9.421675 7.191120 8.108120 39 H 6.776183 9.930670 11.161853 9.470001 10.413556 40 H 7.129306 9.154599 9.010595 9.037026 9.975292 41 H 4.921207 7.096756 6.714334 6.584906 7.511478 42 H 5.274709 6.512140 2.259942 3.356486 3.552072 43 H 4.719444 6.961888 3.799337 2.588717 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186097 6.617657 6.142448 0.000000 10 N 15.687054 14.232509 13.667407 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420320 12 C 1.321707 2.198747 1.341367 7.191889 14.597572 13 C 3.609449 2.431812 1.454708 4.896507 12.341256 14 C 4.488261 2.868858 2.438501 3.775517 11.377232 15 C 4.922485 3.706757 3.268942 3.606724 10.989336 16 C 5.563666 4.201038 4.199696 4.019360 11.130698 17 C 6.142161 5.140013 5.125389 4.814755 11.369199 18 C 6.390297 5.798608 5.483532 5.080170 11.231770 19 C 5.600118 5.264725 4.682400 5.041965 11.461892 20 C 4.699397 4.181922 3.470507 4.539562 11.508115 21 C 5.779418 4.328929 3.756698 2.409663 9.955121 22 C 7.087365 5.392621 5.042709 1.300335 8.874979 23 C 9.194308 7.252233 7.177296 2.307994 7.766167 24 C 9.303936 7.563774 7.249467 1.377726 6.863550 25 C 10.631864 8.976233 8.576406 2.459623 5.388564 26 C 11.808867 10.034559 9.739312 3.741043 4.831527 27 C 13.044159 11.337011 10.975093 4.879664 3.508947 28 C 13.218380 11.684900 11.179544 5.072718 2.596034 29 C 12.188288 10.800508 10.192081 4.226238 3.509628 30 C 10.859828 9.426196 8.851223 2.840465 4.833159 31 C 14.580457 13.093828 12.552307 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572261 16.179650 33 H 2.152411 3.226342 2.129125 7.332493 14.510523 34 H 5.895706 4.210882 4.476902 4.112605 11.214859 35 H 7.432520 6.882918 6.562970 5.482089 10.940568 36 H 6.022582 4.875167 4.031637 2.566617 9.718064 37 H 10.053611 8.029468 8.069641 3.351218 7.730204 38 H 11.847472 9.944752 9.784594 4.095383 5.635196 39 H 13.955363 12.176202 11.878837 5.845196 3.487826 40 H 12.509878 11.279365 10.571303 4.860788 3.489042 41 H 10.082455 8.799886 8.125071 2.466771 5.651722 42 H 3.931610 3.305280 2.069690 4.942468 12.126543 43 H 4.146897 2.792819 2.085987 5.114046 12.434298 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061082 3.621686 1.516433 0.000000 15 C 4.643455 4.124109 2.680857 1.558250 0.000000 16 C 5.044081 5.059078 3.892168 2.586816 1.482898 17 C 5.750058 5.746725 4.983460 3.820585 2.455483 18 C 6.301548 5.867017 5.296095 4.364249 2.818221 19 C 5.736793 4.917251 4.478467 3.862044 2.419301 20 C 4.803532 3.856174 3.151696 2.664490 1.473073 21 C 5.478321 4.791881 2.596579 1.470829 1.576191 22 C 6.614620 6.176440 3.879822 2.616659 2.672785 23 C 8.507767 8.405661 6.081318 4.784641 4.870080 24 C 8.801034 8.378536 6.032536 4.829449 4.728076 25 C 10.201202 9.648705 7.309970 6.184380 5.971417 26 C 11.284960 10.869594 8.487040 7.328490 7.192461 27 C 12.578099 12.062134 9.691767 8.580198 8.371444 28 C 12.888237 12.166329 9.869897 8.845987 8.515226 29 C 11.961649 11.098202 8.886964 7.934155 7.522602 30 C 10.595873 9.793544 7.559010 6.563234 6.187778 31 C 14.288076 13.505556 11.231982 10.244193 9.878051 32 H 1.080307 3.136552 4.463511 4.877415 5.409344 33 H 3.151943 1.080351 2.873390 4.068336 4.438790 34 H 5.145199 5.494985 4.171295 2.767292 2.225221 35 H 7.367463 6.915545 6.323492 5.352820 3.797244 36 H 5.947507 4.884288 2.758834 2.182965 2.210342 37 H 9.279937 9.328793 7.024321 5.724128 5.842190 38 H 11.210751 10.982452 8.583703 7.380140 7.363741 39 H 13.430773 13.001995 10.606554 9.474517 9.311851 40 H 12.393073 11.380179 9.274787 8.418413 7.924805 41 H 9.920180 8.982564 6.848532 5.938996 5.479334 42 H 4.144652 2.665351 1.087161 2.176873 2.906557 43 H 3.899540 3.168857 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365609 1.344559 0.000000 20 C 2.443188 2.735156 2.360378 1.331323 0.000000 21 C 2.636168 3.731675 4.056126 3.629436 2.650219 22 C 3.091373 4.136446 4.653173 4.583640 3.877041 23 C 4.717537 5.571807 6.311902 6.615641 6.136514 24 C 4.830112 5.572375 6.003988 6.184068 5.776650 25 C 6.089634 6.658246 6.901626 7.105739 6.845813 26 C 7.166480 7.723383 8.080813 8.394185 8.152815 27 C 8.374462 8.828444 9.053038 9.367021 9.216959 28 C 8.649880 9.005240 9.003987 9.227781 9.162643 29 C 7.792784 8.121715 7.972608 8.082306 8.030879 30 C 6.479074 6.906820 6.853425 6.937765 6.789136 31 C 10.016945 10.300980 10.216617 10.444712 10.447294 32 H 5.567998 6.196328 6.874534 6.464362 5.641592 33 H 5.546626 6.151534 6.027447 4.908722 3.894620 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478393 4.387168 4.373165 3.697759 2.727722 37 H 5.536916 6.333480 7.163348 7.574197 7.140090 38 H 7.219577 7.850848 8.391614 8.768781 8.464129 39 H 9.239387 9.694770 9.991580 10.363307 10.213651 40 H 8.287965 8.528821 8.198536 8.225827 8.250265 41 H 5.925513 6.327853 6.123381 6.072078 5.924750 42 H 4.312701 5.251538 5.268017 4.250252 2.950196 43 H 4.672542 5.867715 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587507 2.539645 1.475120 0.000000 26 C 6.098323 4.721933 3.022161 2.507099 1.401213 27 C 7.283526 5.974118 4.405432 3.778360 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489204 5.518313 4.953763 3.764740 2.421976 30 C 5.127578 4.132144 3.772642 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230649 32 H 6.305184 7.330626 9.053265 9.468557 10.898854 33 H 5.003994 6.455426 8.789825 8.599766 9.773843 34 H 2.962807 3.063363 4.266263 4.680885 6.028074 35 H 4.866793 5.269577 6.681992 6.286883 6.999332 36 H 1.085497 2.131483 4.486516 3.911618 4.944741 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293349 4.840456 2.722210 2.734424 2.162254 39 H 8.228335 6.868852 5.067697 4.654370 3.406352 40 H 6.951772 6.156542 5.896945 4.634910 3.406481 41 H 4.471465 3.733998 4.039343 2.676203 2.146871 42 H 2.751452 4.143655 6.478292 6.199578 7.344305 43 H 3.083853 4.111744 6.089262 6.130096 7.404856 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920907 13.241756 13.624802 12.751709 11.375614 33 H 11.052196 12.175101 12.160374 11.019379 9.770320 34 H 6.958643 8.237706 8.685499 7.971891 6.641763 35 H 8.126789 8.982883 8.853306 7.840464 6.847863 36 H 6.263573 7.328288 7.311900 6.226938 4.936412 37 H 2.911906 4.245794 5.282122 5.310829 4.312804 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603102 9.718269 9.743318 8.659596 7.392031 43 H 8.494911 9.710541 9.964031 9.061169 7.747537 31 32 33 34 35 31 C 0.000000 32 H 15.038348 0.000000 33 H 13.451083 4.167933 0.000000 34 H 10.082488 5.538388 6.120275 0.000000 35 H 9.980095 7.909701 7.018577 4.186002 0.000000 36 H 8.631225 6.871825 4.861308 3.973705 5.112419 37 H 6.624402 9.746573 9.767511 4.957657 7.475095 38 H 4.586958 11.773166 11.262504 6.851171 8.501411 39 H 2.673585 14.054975 13.153448 9.021864 9.904494 40 H 2.673909 13.227818 11.204135 8.587571 8.001036 41 H 4.600791 10.747718 8.889122 6.239886 6.156483 42 H 11.051681 5.193965 2.567905 4.797551 6.237041 43 H 11.325514 4.806539 3.519904 4.758672 7.294333 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612579 2.250467 0.000000 39 H 8.327243 4.698240 2.460646 0.000000 40 H 6.549892 6.332847 4.958746 4.300927 0.000000 41 H 4.134302 4.786156 4.295676 4.958125 2.483391 42 H 2.487268 7.485553 8.830645 10.684857 8.928088 43 H 3.236234 6.968631 8.521886 10.577441 9.502967 41 42 43 41 H 0.000000 42 H 6.577443 0.000000 43 H 7.124303 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270214 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7335420101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000064 -0.000046 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000000277 -0.000001002 2 9 -0.000000217 0.000001136 0.000000408 3 9 -0.000000378 0.000001377 0.000000770 4 8 0.000000026 0.000000858 -0.000000906 5 1 -0.000000068 0.000001392 -0.000000935 6 7 -0.000000292 0.000002872 -0.000000430 7 7 -0.000000178 0.000001918 -0.000000709 8 7 -0.000000317 0.000001739 -0.000000506 9 7 0.000000135 -0.000000669 0.000000110 10 7 0.000000478 -0.000003773 0.000001030 11 6 -0.000000254 0.000002819 -0.000000512 12 6 -0.000000465 0.000002038 -0.000000281 13 6 -0.000000145 0.000001199 -0.000000446 14 6 -0.000000214 0.000000622 -0.000000385 15 6 -0.000000037 0.000001061 0.000000194 16 6 -0.000000214 0.000000934 0.000000093 17 6 -0.000000253 0.000000929 0.000000462 18 6 -0.000000360 0.000001104 0.000000951 19 6 -0.000000227 0.000001181 0.000001164 20 6 -0.000000278 0.000001097 0.000000768 21 6 0.000000055 0.000000344 -0.000000147 22 6 -0.000000077 -0.000000232 -0.000000222 23 6 0.000000289 -0.000000838 -0.000000856 24 6 0.000000231 -0.000001045 -0.000000271 25 6 0.000000276 -0.000001644 -0.000000083 26 6 0.000000431 -0.000002147 -0.000000401 27 6 0.000000426 -0.000002639 0.000000011 28 6 0.000000392 -0.000002789 0.000000494 29 6 0.000000267 -0.000002298 0.000000788 30 6 0.000000186 -0.000001851 0.000000490 31 6 0.000000458 -0.000003395 0.000000647 32 1 -0.000000342 0.000002918 -0.000000940 33 1 -0.000000393 0.000002103 0.000000265 34 1 -0.000000083 0.000000879 -0.000000397 35 1 -0.000000350 0.000000828 0.000001398 36 1 -0.000000049 0.000000174 0.000000265 37 1 0.000000354 -0.000001117 -0.000001095 38 1 0.000000475 -0.000002048 -0.000000749 39 1 0.000000558 -0.000003012 -0.000000306 40 1 0.000000212 -0.000002432 0.000001207 41 1 0.000000115 -0.000001445 0.000000740 42 1 -0.000000198 0.000001106 0.000000035 43 1 -0.000000068 0.000001023 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003773 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 0.000000243 RMS 0.000000053 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 119 121 191 DE= -6.82D-12 DEPred=-1.98D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00260 0.00401 0.00649 0.00855 Eigenvalues --- 0.01162 0.01560 0.01630 0.01709 0.01792 Eigenvalues --- 0.01824 0.01920 0.01972 0.02037 0.02096 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02197 Eigenvalues --- 0.02207 0.02218 0.02255 0.02273 0.02361 Eigenvalues --- 0.02502 0.02575 0.02588 0.02623 0.03035 Eigenvalues --- 0.03183 0.03624 0.04901 0.05352 0.05714 Eigenvalues --- 0.06000 0.06125 0.06801 0.07123 0.07502 Eigenvalues --- 0.07875 0.08177 0.09175 0.10567 0.12350 Eigenvalues --- 0.12999 0.14393 0.15511 0.15871 0.15934 Eigenvalues --- 0.15985 0.16001 0.16007 0.16045 0.16109 Eigenvalues --- 0.16489 0.17081 0.18401 0.19446 0.21191 Eigenvalues --- 0.22007 0.22220 0.22914 0.23191 0.23876 Eigenvalues --- 0.24041 0.24351 0.24450 0.24802 0.24988 Eigenvalues --- 0.25394 0.25655 0.26057 0.27678 0.28789 Eigenvalues --- 0.29667 0.30719 0.31420 0.32041 0.32600 Eigenvalues --- 0.33311 0.34368 0.34378 0.34723 0.34933 Eigenvalues --- 0.35124 0.35285 0.35332 0.35364 0.35421 Eigenvalues --- 0.35453 0.35548 0.35632 0.35826 0.35984 Eigenvalues --- 0.36136 0.38346 0.39351 0.40311 0.42409 Eigenvalues --- 0.42540 0.44967 0.45653 0.46150 0.46385 Eigenvalues --- 0.46992 0.47890 0.48591 0.49318 0.50405 Eigenvalues --- 0.50743 0.51742 0.52116 0.52206 0.54185 Eigenvalues --- 0.55272 0.55576 0.56993 0.59223 0.61122 Eigenvalues --- 0.64313 0.70483 1.30189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.56642889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27847 0.72153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 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A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 0.00000 1.91110 A21 1.97916 0.00000 -0.00000 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0.00001 -0.00000 3.07448 D55 -2.46938 0.00000 -0.00001 0.00001 -0.00000 -2.46938 D56 0.52757 -0.00000 -0.00001 0.00001 -0.00000 0.52757 D57 1.24709 -0.00000 -0.00002 0.00001 -0.00000 1.24708 D58 -2.03914 -0.00000 -0.00002 0.00001 -0.00000 -2.03915 D59 -0.20141 0.00000 -0.00001 0.00000 -0.00000 -0.20141 D60 -2.55544 0.00000 -0.00001 0.00000 -0.00000 -2.55544 D61 2.32336 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82938 -0.00000 -0.00000 0.00000 -0.00000 -2.82938 D68 0.51823 0.00000 -0.00000 0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 -0.00000 -2.42568 D71 -0.27438 0.00000 0.00000 -0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 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0.01695 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12555 0.00000 0.00001 0.00000 0.00001 -3.12554 D93 3.13508 0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00001 3.12912 D100 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000029 0.000004 NO Predicted change in Energy=-2.277418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612534 5.315346 7.281438 2 9 0 -1.115682 7.945779 3.831419 3 9 0 3.888836 9.618387 3.864463 4 8 0 3.105111 5.629125 4.901135 5 1 0 3.257157 5.388173 3.965628 6 7 0 5.277050 7.434524 0.956551 7 7 0 4.369505 6.034447 2.467802 8 7 0 4.958076 7.079236 3.088872 9 7 0 2.047219 7.544763 8.477736 10 7 0 -0.367783 9.397659 15.460538 11 6 0 4.583835 6.293998 1.190463 12 6 0 5.490522 7.902981 2.173879 13 6 0 4.934252 7.174481 4.540263 14 6 0 3.530671 6.931664 5.060426 15 6 0 2.415904 8.011399 4.920377 16 6 0 1.057801 7.521372 4.582121 17 6 0 0.114228 8.377764 4.147420 18 6 0 0.348390 9.808765 4.259142 19 6 0 1.637482 10.186829 4.203031 20 6 0 2.661765 9.350699 4.358443 21 6 0 3.062568 7.583970 6.292786 22 6 0 2.279422 6.924837 7.358519 23 6 0 0.980548 5.534050 8.859943 24 6 0 1.311197 6.769192 9.346579 25 6 0 0.950142 7.317847 10.667410 26 6 0 0.332392 6.522232 11.641464 27 6 0 -0.010208 7.052504 12.874982 28 6 0 0.268327 8.396477 13.151342 29 6 0 0.890111 9.200402 12.190022 30 6 0 1.227029 8.659674 10.958164 31 6 0 -0.084033 8.951172 14.430537 32 1 0 4.227289 5.638191 0.409531 33 1 0 6.007554 8.813877 2.438652 34 1 0 0.825974 6.470168 4.700518 35 1 0 -0.477051 10.446086 4.570838 36 1 0 3.689901 8.376074 6.689432 37 1 0 0.405243 4.750881 9.331437 38 1 0 0.122435 5.476893 11.442737 39 1 0 -0.487465 6.433560 13.626220 40 1 0 1.104070 10.240015 12.411358 41 1 0 1.708315 9.272535 10.205434 42 1 0 5.317381 8.152135 4.821905 43 1 0 5.576981 6.395836 4.960039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947556 5.276733 0.000000 4 O 2.827028 4.932168 4.195608 0.000000 5 H 3.701984 5.067651 4.278312 0.977931 0.000000 6 N 7.610768 7.028035 3.892601 4.851446 4.161978 7 N 5.593665 5.966567 3.876381 2.772019 1.974455 8 N 5.646376 6.180034 2.862185 2.969949 2.553726 9 N 2.567173 5.634982 5.382727 4.192956 5.145284 10 N 9.353321 11.743242 12.354614 11.737284 12.702328 11 C 6.847362 6.495193 4.322599 4.049416 3.206576 12 C 6.915331 6.811109 2.892419 4.277678 3.810845 13 C 4.690867 6.139957 2.742677 2.421593 2.516694 14 C 3.350318 4.911974 2.962615 1.379523 1.912003 15 C 3.672699 3.696247 2.422167 2.480042 2.915573 16 C 3.529956 2.338313 3.595450 2.806038 3.125343 17 C 4.630918 1.341323 3.983325 4.131403 4.341510 18 C 5.560859 2.407732 3.567461 5.047877 5.299878 19 C 5.762687 3.569358 2.346562 4.838797 5.070188 20 C 5.092039 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862819 3.273885 2.399984 3.205473 22 C 1.743887 5.000949 4.696153 2.898167 3.850846 23 C 1.714327 5.957909 7.077766 4.493882 5.399866 24 C 2.543478 6.139308 6.694455 4.927459 5.886307 25 C 3.989183 7.168871 7.759413 6.383228 7.345737 26 C 4.701613 8.069710 9.094845 7.342864 8.292093 27 C 6.077726 9.154565 10.147697 8.678333 9.634432 28 C 6.764320 9.432898 10.042273 9.152677 10.117328 29 C 6.301567 8.686975 8.859006 8.413568 9.368919 30 C 4.985123 7.535810 7.637076 7.028443 7.982461 31 C 8.197999 10.696561 11.307996 10.583768 11.548716 32 H 7.359639 6.751416 5.281389 4.629673 3.694522 33 H 7.416771 7.309849 2.677525 4.962927 4.650998 34 H 2.934866 2.588974 4.471174 2.437636 2.760694 35 H 6.167513 2.684423 4.499447 6.011997 6.316096 36 H 3.746196 5.607765 3.092468 3.329522 4.066193 37 H 2.445131 6.539938 8.106530 5.261955 6.109948 38 H 4.422997 8.096944 9.421676 7.191112 8.108115 39 H 6.776183 9.930740 11.161856 9.469996 10.413552 40 H 7.129304 9.154572 9.010591 9.037031 9.975295 41 H 4.921206 7.096711 6.714327 6.584912 7.511481 42 H 5.274710 6.512139 2.259940 3.356486 3.552072 43 H 4.719448 6.961886 3.799336 2.588717 2.717687 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186097 6.617656 6.142447 0.000000 10 N 15.687055 14.232508 13.667406 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198746 1.341367 7.191888 14.597572 13 C 3.609449 2.431812 1.454708 4.896505 12.341252 14 C 4.488262 2.868857 2.438501 3.775517 11.377232 15 C 4.922485 3.706754 3.268941 3.606727 10.989341 16 C 5.563665 4.201033 4.199693 4.019367 11.130710 17 C 6.142156 5.140004 5.125385 4.814767 11.369220 18 C 6.390291 5.798598 5.483527 5.080183 11.231794 19 C 5.600114 5.264718 4.682396 5.041973 11.461908 20 C 4.699395 4.181917 3.470505 4.539564 11.508122 21 C 5.779418 4.328928 3.756697 2.409663 9.955122 22 C 7.087366 5.392621 5.042709 1.300335 8.874979 23 C 9.194311 7.252234 7.177297 2.307994 7.766166 24 C 9.303937 7.563774 7.249466 1.377726 6.863549 25 C 10.631864 8.976232 8.576404 2.459623 5.388564 26 C 11.808865 10.034555 9.739304 3.741040 4.831527 27 C 13.044158 11.337008 10.975086 4.879662 3.508947 28 C 13.218380 11.684899 11.179542 5.072718 2.596034 29 C 12.188290 10.800510 10.192086 4.226240 3.509628 30 C 10.859831 9.426198 8.851228 2.840468 4.833159 31 C 14.580457 13.093828 12.552305 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179651 33 H 2.152411 3.226342 2.129124 7.332492 14.510522 34 H 5.895707 4.210878 4.476901 4.112610 11.214869 35 H 7.432513 6.882909 6.562966 5.482105 10.940600 36 H 6.022581 4.875166 4.031636 2.566615 9.718063 37 H 10.053614 8.029471 8.069643 3.351218 7.730200 38 H 11.847467 9.944744 9.784579 4.095377 5.635197 39 H 13.955360 12.176196 11.878827 5.845194 3.487826 40 H 12.509882 11.279370 10.571312 4.860792 3.489042 41 H 10.082459 8.799892 8.125082 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126539 43 H 4.146897 2.792821 2.085988 5.114043 12.434293 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481265 2.537700 0.000000 14 C 4.061082 3.621688 1.516433 0.000000 15 C 4.643453 4.124109 2.680857 1.558251 0.000000 16 C 5.044077 5.059078 3.892166 2.586816 1.482898 17 C 5.750050 5.746722 4.983458 3.820585 2.455483 18 C 6.301538 5.867014 5.296094 4.364250 2.818221 19 C 5.736785 4.917249 4.478467 3.862045 2.419302 20 C 4.803528 3.856174 3.151696 2.664490 1.473073 21 C 5.478320 4.791881 2.596579 1.470828 1.576190 22 C 6.614620 6.176441 3.879822 2.616659 2.672785 23 C 8.507769 8.405662 6.081318 4.784641 4.870081 24 C 8.801034 8.378536 6.032534 4.829449 4.728078 25 C 10.201202 9.648704 7.309967 6.184379 5.971420 26 C 11.284959 10.869587 8.487026 7.328485 7.192472 27 C 12.578099 12.062129 9.691755 8.580194 8.371454 28 C 12.888237 12.166328 9.869894 8.845987 8.515230 29 C 11.961650 11.098206 8.886971 7.934158 7.522600 30 C 10.595874 9.793549 7.559018 6.563238 6.187774 31 C 14.288076 13.505555 11.231978 10.244192 9.878056 32 H 1.080307 3.136552 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873389 4.068338 4.438793 34 H 5.145197 5.494985 4.171294 2.767291 2.225221 35 H 7.367452 6.915542 6.323492 5.352821 3.797245 36 H 5.947505 4.884288 2.758834 2.182965 2.210342 37 H 9.279940 9.328795 7.024322 5.724129 5.842190 38 H 11.210749 10.982440 8.583679 7.380131 7.363756 39 H 13.430772 13.001986 10.606536 9.474511 9.311865 40 H 12.393075 11.380187 9.274801 8.418419 7.924799 41 H 9.920181 8.982574 6.848552 5.939003 5.479322 42 H 4.144651 2.665351 1.087161 2.176873 2.906557 43 H 3.899540 3.168856 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636168 3.731677 4.056129 3.629438 2.650219 22 C 3.091375 4.136450 4.653178 4.583643 3.877042 23 C 4.717540 5.571813 6.311908 6.615644 6.136514 24 C 4.830119 5.572387 6.004001 6.184076 5.776653 25 C 6.089643 6.658262 6.901643 7.105750 6.845817 26 C 7.166507 7.723425 8.080856 8.394213 8.152828 27 C 8.374487 8.828484 9.053081 9.367049 9.216972 28 C 8.649891 9.005259 9.004009 9.227795 9.162649 29 C 7.792780 8.121710 7.972604 8.082302 8.030876 30 C 6.479065 6.906810 6.853416 6.937758 6.789131 31 C 10.016956 10.301000 10.216640 10.444727 10.447301 32 H 5.567992 6.196317 6.874522 6.464353 5.641586 33 H 5.546628 6.151534 6.027448 4.908723 3.894623 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478394 4.387170 4.373169 3.697762 2.727722 37 H 5.536917 6.333482 7.163351 7.574198 7.140090 38 H 7.219616 7.850909 8.391675 8.768820 8.464148 39 H 9.239421 9.694824 9.991637 10.363345 10.213669 40 H 8.287950 8.528800 8.198516 8.225812 8.250257 41 H 5.925486 6.327816 6.123343 6.072049 5.924734 42 H 4.312700 5.251537 5.268017 4.250252 2.950196 43 H 4.672541 5.867713 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098320 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267535 2.792531 29 C 6.489207 5.518315 4.953761 3.764740 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305183 7.330626 9.053267 9.468558 10.898854 33 H 5.003995 6.455427 8.789826 8.599766 9.773842 34 H 2.962807 3.063365 4.266266 4.680891 6.028082 35 H 4.866798 5.269584 6.682000 6.286899 6.999355 36 H 1.085497 2.131483 4.486515 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471472 3.734002 4.039339 2.676202 2.146871 42 H 2.751452 4.143654 6.478291 6.199574 7.344300 43 H 3.083853 4.111745 6.089263 6.130093 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920909 13.241758 13.624803 12.751709 11.375613 33 H 11.052188 12.175093 12.160373 11.019384 9.770326 34 H 6.958668 8.237729 8.685508 7.971885 6.641754 35 H 8.126844 8.982937 8.853335 7.840461 6.847853 36 H 6.263563 7.328280 7.311899 6.226944 4.936420 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603086 9.718254 9.743314 8.659603 7.392040 43 H 8.494888 9.710521 9.964025 9.061180 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451081 4.167932 0.000000 34 H 10.082497 5.538385 6.120277 0.000000 35 H 9.980126 7.909687 7.018578 4.186002 0.000000 36 H 8.631224 6.871823 4.861308 3.973705 5.112424 37 H 6.624398 9.746577 9.767513 4.957657 7.475099 38 H 4.586958 11.773168 11.262488 6.851210 8.501486 39 H 2.673584 14.054978 13.153435 9.021896 9.904566 40 H 2.673909 13.227817 11.204146 8.587557 8.001011 41 H 4.600791 10.747716 8.889135 6.239862 6.156438 42 H 11.051676 5.193964 2.567905 4.797550 6.237042 43 H 11.325509 4.806540 3.519902 4.758671 7.294334 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612562 2.250481 0.000000 39 H 8.327231 4.698244 2.460648 0.000000 40 H 6.549903 6.332840 4.958746 4.300927 0.000000 41 H 4.134319 4.786148 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830618 10.684836 8.928103 43 H 3.236234 6.968634 8.521849 10.577411 9.502989 41 42 43 41 H 0.000000 42 H 6.577464 0.000000 43 H 7.124334 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333387388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000043 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2235 2150. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000136 -0.000000235 -0.000000905 2 9 -0.000000098 0.000001139 0.000000416 3 9 -0.000000226 0.000001407 0.000000737 4 8 -0.000000050 0.000000951 -0.000000906 5 1 -0.000000058 0.000001299 -0.000001025 6 7 -0.000000400 0.000002760 -0.000000414 7 7 -0.000000115 0.000002072 -0.000000785 8 7 -0.000000294 0.000001707 -0.000000436 9 7 0.000000117 -0.000000626 -0.000000061 10 7 0.000000510 -0.000003843 0.000000871 11 6 -0.000000361 0.000002560 -0.000000637 12 6 -0.000000392 0.000002219 -0.000000016 13 6 -0.000000181 0.000001194 -0.000000416 14 6 -0.000000062 0.000000849 -0.000000335 15 6 0.000000022 0.000000821 0.000000248 16 6 -0.000000253 0.000000947 0.000000023 17 6 -0.000000395 0.000001283 0.000000398 18 6 -0.000000244 0.000000939 0.000001099 19 6 -0.000000567 0.000001117 0.000001144 20 6 -0.000000330 0.000001160 0.000000746 21 6 0.000000042 0.000000299 -0.000000167 22 6 0.000000003 -0.000000145 -0.000000209 23 6 0.000000253 -0.000000944 -0.000000815 24 6 0.000000213 -0.000001130 -0.000000332 25 6 0.000000256 -0.000001673 -0.000000002 26 6 0.000000352 -0.000002146 -0.000000354 27 6 0.000000362 -0.000002897 -0.000000172 28 6 0.000000437 -0.000002861 0.000000322 29 6 0.000000422 -0.000002217 0.000000643 30 6 0.000000278 -0.000001794 0.000000492 31 6 0.000000326 -0.000003144 0.000001164 32 1 -0.000000343 0.000002905 -0.000000986 33 1 -0.000000371 0.000002158 0.000000255 34 1 -0.000000093 0.000000787 -0.000000371 35 1 -0.000000261 0.000000794 0.000001372 36 1 -0.000000062 0.000000173 0.000000240 37 1 0.000000360 -0.000001117 -0.000001095 38 1 0.000000397 -0.000002014 -0.000000770 39 1 0.000000466 -0.000003004 -0.000000294 40 1 0.000000280 -0.000002398 0.000001260 41 1 0.000000179 -0.000001460 0.000000786 42 1 -0.000000168 0.000001066 0.000000026 43 1 -0.000000088 0.000001038 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000078 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 119 121 192 DE= -3.05D-11 DEPred=-2.28D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00038 0.00260 0.00391 0.00631 0.00855 Eigenvalues --- 0.01076 0.01558 0.01623 0.01693 0.01747 Eigenvalues --- 0.01823 0.01919 0.01971 0.02037 0.02096 Eigenvalues --- 0.02114 0.02144 0.02152 0.02166 0.02188 Eigenvalues --- 0.02201 0.02207 0.02254 0.02272 0.02358 Eigenvalues --- 0.02503 0.02560 0.02575 0.02622 0.02921 Eigenvalues --- 0.03131 0.03622 0.04858 0.05302 0.05697 Eigenvalues --- 0.05986 0.06143 0.06800 0.07083 0.07503 Eigenvalues --- 0.07876 0.08182 0.09167 0.10514 0.12226 Eigenvalues --- 0.12997 0.14407 0.15504 0.15858 0.15914 Eigenvalues --- 0.15978 0.15998 0.16006 0.16040 0.16094 Eigenvalues --- 0.16488 0.16952 0.18400 0.19271 0.21179 Eigenvalues --- 0.22008 0.22184 0.22872 0.23202 0.23855 Eigenvalues --- 0.24042 0.24351 0.24384 0.24802 0.24988 Eigenvalues --- 0.25377 0.25543 0.26005 0.27525 0.28650 Eigenvalues --- 0.29456 0.30661 0.31215 0.31860 0.32601 Eigenvalues --- 0.33248 0.34049 0.34387 0.34728 0.34866 Eigenvalues --- 0.35120 0.35214 0.35328 0.35362 0.35419 Eigenvalues --- 0.35453 0.35544 0.35623 0.35826 0.35983 Eigenvalues --- 0.36121 0.37768 0.39615 0.40311 0.42407 Eigenvalues --- 0.42538 0.44539 0.45648 0.46110 0.46366 Eigenvalues --- 0.47090 0.47422 0.48497 0.48899 0.50305 Eigenvalues --- 0.50742 0.51701 0.52038 0.52229 0.54455 Eigenvalues --- 0.55031 0.55734 0.57046 0.58980 0.61273 Eigenvalues --- 0.64313 0.71262 1.30300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.43481129D-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: 0.29958 0.70042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 1.79462 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0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 0.00000 -0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10660 A62 2.10045 -0.00000 0.00000 -0.00000 0.00000 2.10045 A63 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 0.00000 -0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 -0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 0.00000 -0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 0.00000 0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 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3.07447 D55 -2.46938 -0.00000 0.00000 -0.00001 -0.00001 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00001 -0.00000 0.52757 D57 1.24708 -0.00000 0.00000 -0.00001 -0.00001 1.24707 D58 -2.03915 -0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00001 -0.00000 -0.20141 D60 -2.55544 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 -0.00000 2.91858 D67 -2.82938 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 -0.00000 0.00000 0.00000 2.73690 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12653 -0.00000 0.00000 -0.00001 -0.00000 -0.12654 D76 3.00204 0.00000 0.00001 -0.00001 -0.00000 3.00204 D77 1.19190 -0.00000 0.00000 -0.00000 -0.00000 1.19190 D78 -1.96271 -0.00000 0.00000 -0.00001 -0.00000 -1.96271 D79 -2.74183 -0.00000 0.00000 -0.00001 -0.00000 -2.74183 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00000 0.38674 D81 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 -0.00000 -0.00000 -0.00001 -3.12684 D84 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D85 -3.01778 -0.00000 -0.00004 -0.00000 -0.00004 -3.01781 D86 0.12471 -0.00000 -0.00004 -0.00000 -0.00004 0.12468 D87 0.13192 -0.00000 -0.00004 -0.00000 -0.00004 0.13188 D88 -3.00877 -0.00000 -0.00004 -0.00000 -0.00004 -3.00881 D89 -3.13357 0.00000 -0.00000 0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 0.00000 -0.00000 0.01694 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12555 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.873892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612540 5.315345 7.281442 2 9 0 -1.115679 7.945752 3.831405 3 9 0 3.888831 9.618392 3.864472 4 8 0 3.105120 5.629125 4.901139 5 1 0 3.257169 5.388173 3.965633 6 7 0 5.277036 7.434536 0.956551 7 7 0 4.369513 6.034449 2.467805 8 7 0 4.958075 7.079243 3.088873 9 7 0 2.047220 7.544764 8.477738 10 7 0 -0.367777 9.397662 15.460541 11 6 0 4.583835 6.294002 1.190465 12 6 0 5.490508 7.902995 2.173878 13 6 0 4.934254 7.174489 4.540264 14 6 0 3.530674 6.931667 5.060429 15 6 0 2.415902 8.011397 4.920379 16 6 0 1.057803 7.521362 4.582120 17 6 0 0.114228 8.377747 4.147409 18 6 0 0.348381 9.808749 4.259124 19 6 0 1.637471 10.186821 4.203021 20 6 0 2.661757 9.350698 4.358443 21 6 0 3.062568 7.583972 6.292788 22 6 0 2.279424 6.924837 7.358522 23 6 0 0.980553 5.534048 8.859947 24 6 0 1.311199 6.769192 9.346582 25 6 0 0.950144 7.317847 10.667412 26 6 0 0.332355 6.522245 11.641452 27 6 0 -0.010244 7.052517 12.874970 28 6 0 0.268331 8.396479 13.151344 29 6 0 0.890153 9.200392 12.190039 30 6 0 1.227069 8.659663 10.958181 31 6 0 -0.084028 8.951174 14.430540 32 1 0 4.227292 5.638192 0.409534 33 1 0 6.007531 8.813897 2.438649 34 1 0 0.825980 6.470158 4.700522 35 1 0 -0.477067 10.446067 4.570810 36 1 0 3.689898 8.376080 6.689433 37 1 0 0.405254 4.750877 9.331442 38 1 0 0.122364 5.476915 11.442713 39 1 0 -0.487531 6.433582 13.626196 40 1 0 1.104143 10.239996 12.411387 41 1 0 1.708384 9.272515 10.205462 42 1 0 5.317380 8.152144 4.821905 43 1 0 5.576986 6.395846 4.960039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947554 5.276736 0.000000 4 O 2.827029 4.932163 4.195608 0.000000 5 H 3.701985 5.067645 4.278316 0.977931 0.000000 6 N 7.610766 7.028011 3.892602 4.851444 4.161976 7 N 5.593667 5.966558 3.876388 2.772020 1.974454 8 N 5.646377 6.180023 2.862187 2.969948 2.553725 9 N 2.567173 5.634992 5.382721 4.192956 5.145284 10 N 9.353322 11.743263 12.354604 11.737285 12.702329 11 C 6.847361 6.495175 4.322605 4.049415 3.206575 12 C 6.915329 6.811088 2.892415 4.277676 3.810842 13 C 4.690869 6.139952 2.742675 2.421592 2.516692 14 C 3.350318 4.911972 2.962614 1.379523 1.912003 15 C 3.672698 3.696247 2.422166 2.480043 2.915574 16 C 3.529955 2.338313 3.595452 2.806036 3.125341 17 C 4.630918 1.341323 3.983326 4.131400 4.341505 18 C 5.560861 2.407731 3.567460 5.047875 5.299875 19 C 5.762689 3.569359 2.346561 4.838797 5.070187 20 C 5.092038 4.064562 1.349584 3.786977 4.026216 21 C 2.868220 4.862822 3.273880 2.399984 3.205473 22 C 1.743887 5.000955 4.696148 2.898167 3.850846 23 C 1.714327 5.957914 7.077761 4.493882 5.399867 24 C 2.543478 6.139317 6.694449 4.927460 5.886308 25 C 3.989183 7.168883 7.759406 6.383229 7.345738 26 C 4.701613 8.069697 9.094837 7.342867 8.292096 27 C 6.077726 9.154558 10.147688 8.678336 9.634434 28 C 6.764321 9.432916 10.042265 9.152677 10.117329 29 C 6.301568 8.687016 8.858998 8.413566 9.368919 30 C 4.985124 7.535852 7.637070 7.028441 7.982461 31 C 8.198000 10.696581 11.307987 10.583768 11.548717 32 H 7.359638 6.751398 5.281396 4.629672 3.694521 33 H 7.416768 7.309827 2.677513 4.962924 4.650995 34 H 2.934862 2.588974 4.471176 2.437634 2.760694 35 H 6.167519 2.684421 4.499447 6.011997 6.316094 36 H 3.746196 5.607769 3.092461 3.329522 4.066193 37 H 2.445131 6.539944 8.106526 5.261956 6.109948 38 H 4.422997 8.096908 9.421668 7.191119 8.108120 39 H 6.776184 9.930718 11.161846 9.470001 10.413556 40 H 7.129305 9.154630 9.010584 9.037027 9.975293 41 H 4.921207 7.096776 6.714323 6.584907 7.511479 42 H 5.274712 6.512137 2.259936 3.356486 3.552071 43 H 4.719452 6.961881 3.799334 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617657 6.142446 0.000000 10 N 15.687050 14.232509 13.667404 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198746 1.341367 7.191885 14.597566 13 C 3.609450 2.431812 1.454708 4.896506 12.341252 14 C 4.488260 2.868859 2.438500 3.775517 11.377231 15 C 4.922478 3.706756 3.268940 3.606727 10.989342 16 C 5.563652 4.201031 4.199688 4.019370 11.130716 17 C 6.142135 5.139997 5.125375 4.814776 11.369235 18 C 6.390268 5.798592 5.483518 5.080195 11.231813 19 C 5.600097 5.264716 4.682390 5.041981 11.461918 20 C 4.699386 4.181920 3.470503 4.539565 11.508122 21 C 5.779415 4.328929 3.756697 2.409663 9.955121 22 C 7.087363 5.392622 5.042709 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766167 24 C 9.303933 7.563776 7.249466 1.377726 6.863550 25 C 10.631860 8.976233 8.576404 2.459623 5.388565 26 C 11.808864 10.034560 9.739309 3.741042 4.831527 27 C 13.044156 11.337011 10.975090 4.879663 3.508948 28 C 13.218376 11.684900 11.179541 5.072717 2.596034 29 C 12.188284 10.800508 10.192079 4.226238 3.509628 30 C 10.859824 9.426197 8.851222 2.840466 4.833159 31 C 14.580452 13.093829 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572260 16.179650 33 H 2.152411 3.226342 2.129124 7.332486 14.510514 34 H 5.895697 4.210878 4.476897 4.112611 11.214872 35 H 7.432489 6.882902 6.562957 5.482123 10.940628 36 H 6.022578 4.875167 4.031636 2.566615 9.718061 37 H 10.053611 8.029472 8.069643 3.351218 7.730203 38 H 11.847469 9.944752 9.784590 4.095381 5.635197 39 H 13.955360 12.176201 11.878833 5.845196 3.487826 40 H 12.509873 11.279366 10.571301 4.860789 3.489042 41 H 10.082450 8.799887 8.125070 2.466772 5.651722 42 H 3.931610 3.305280 2.069690 4.942466 12.126537 43 H 4.146898 2.792817 2.085988 5.114046 12.434293 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643451 4.124102 2.680858 1.558252 0.000000 16 C 5.044069 5.059065 3.892164 2.586815 1.482898 17 C 5.750035 5.746704 4.983454 3.820584 2.455483 18 C 6.301523 5.866994 5.296093 4.364250 2.818222 19 C 5.736776 4.917233 4.478466 3.862046 2.419303 20 C 4.803525 3.856164 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576191 22 C 6.614619 6.176437 3.879823 2.616659 2.672785 23 C 8.507768 8.405659 6.081320 4.784641 4.870080 24 C 8.801033 8.378533 6.032535 4.829449 4.728078 25 C 10.201201 9.648701 7.309968 6.184379 5.971420 26 C 11.284959 10.869589 8.487035 7.328488 7.192466 27 C 12.578098 12.062129 9.691763 8.580196 8.371449 28 C 12.888235 12.166323 9.869894 8.845986 8.515230 29 C 11.961648 11.098197 8.886962 7.934155 7.522605 30 C 10.595871 9.793540 7.559009 6.563234 6.187780 31 C 14.288075 13.505550 11.231978 10.244192 9.878056 32 H 1.080307 3.136551 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068334 4.438782 34 H 5.145192 5.494976 4.171292 2.767290 2.225221 35 H 7.367435 6.915522 6.323492 5.352824 3.797247 36 H 5.947505 4.884285 2.758835 2.182965 2.210342 37 H 9.279939 9.328792 7.024323 5.724128 5.842189 38 H 11.210751 10.982446 8.583696 7.380138 7.363746 39 H 13.430772 13.001989 10.606548 9.474515 9.311857 40 H 12.393071 11.380174 9.274787 8.418413 7.924807 41 H 9.920178 8.982560 6.848534 5.938996 5.479334 42 H 4.144652 2.665351 1.087161 2.176873 2.906558 43 H 3.899539 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056135 3.629442 2.650219 22 C 3.091376 4.136456 4.653186 4.583648 3.877042 23 C 4.717540 5.571817 6.311915 6.615648 6.136513 24 C 4.830121 5.572395 6.004011 6.184082 5.776652 25 C 6.089646 6.658272 6.901657 7.105758 6.845816 26 C 7.166497 7.723415 8.080849 8.394206 8.152820 27 C 8.374479 8.828479 9.053078 9.367045 9.216966 28 C 8.649896 9.005273 9.004026 9.227804 9.162649 29 C 7.792797 8.121742 7.972642 8.082325 8.030882 30 C 6.479084 6.906844 6.853455 6.937782 6.789138 31 C 10.016961 10.301015 10.216658 10.444737 10.447301 32 H 5.567985 6.196303 6.874507 6.464344 5.641585 33 H 5.546614 6.151513 6.027425 4.908703 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373177 3.697768 2.727722 37 H 5.536918 6.333488 7.163358 7.574202 7.140089 38 H 7.219594 7.850882 8.391651 8.768803 8.464136 39 H 9.239406 9.694807 9.991623 10.363333 10.213659 40 H 8.287976 8.528847 8.198569 8.225846 8.250268 41 H 5.925518 6.327870 6.123405 6.072090 5.924750 42 H 4.312699 5.251536 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475119 0.000000 26 C 6.098322 4.721933 3.022162 2.507099 1.401213 27 C 7.283525 5.974118 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489204 5.518313 4.953763 3.764740 2.421976 30 C 5.127578 4.132144 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230650 32 H 6.305182 7.330626 9.053266 9.468557 10.898854 33 H 5.003989 6.455422 8.789822 8.599761 9.773837 34 H 2.962806 3.063364 4.266264 4.680890 6.028082 35 H 4.866807 5.269595 6.682011 6.286915 6.999375 36 H 1.085497 2.131483 4.486515 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293347 4.840455 2.722211 2.734424 2.162254 39 H 8.228334 6.868851 5.067698 4.654370 3.406352 40 H 6.951773 6.156542 5.896944 4.634909 3.406481 41 H 4.471466 3.733998 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478292 6.199576 7.344301 43 H 3.083855 4.111747 6.089267 6.130096 7.404854 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415766 2.790688 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920908 13.241756 13.624802 12.751708 11.375613 33 H 11.052188 12.175092 12.160366 11.019371 9.770314 34 H 6.958656 8.237719 8.685510 7.971899 6.641769 35 H 8.126839 8.982938 8.853361 7.840513 6.847906 36 H 6.263568 7.328283 7.311897 6.226936 4.936411 37 H 2.911907 4.245795 5.282122 5.310827 4.312802 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603096 9.718261 9.743313 8.659593 7.392029 43 H 8.494905 9.710535 9.964027 9.061169 7.747538 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451074 4.167932 0.000000 34 H 10.082500 5.538381 6.120266 0.000000 35 H 9.980153 7.909670 7.018554 4.186002 0.000000 36 H 8.631222 6.871823 4.861303 3.973705 5.112436 37 H 6.624401 9.746575 9.767509 4.957656 7.475111 38 H 4.586958 11.773167 11.262495 6.851186 8.501460 39 H 2.673584 14.054976 13.153438 9.021880 9.904552 40 H 2.673909 13.227817 11.204128 8.587578 8.001083 41 H 4.600792 10.747716 8.889116 6.239888 6.156518 42 H 11.051675 5.193964 2.567905 4.797549 6.237046 43 H 11.325510 4.806538 3.519907 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612573 2.250472 0.000000 39 H 8.327238 4.698242 2.460647 0.000000 40 H 6.549891 6.332845 4.958746 4.300927 0.000000 41 H 4.134302 4.786153 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830636 10.684848 8.928086 43 H 3.236237 6.968637 8.521878 10.577432 9.502968 41 42 43 41 H 0.000000 42 H 6.577443 0.000000 43 H 7.124308 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333962740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2656 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1790 1280. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000174 -0.000000186 -0.000000955 2 9 -0.000000298 0.000001120 0.000000317 3 9 -0.000000348 0.000001386 0.000000795 4 8 -0.000000031 0.000000844 -0.000001037 5 1 -0.000000102 0.000001322 -0.000000882 6 7 -0.000000401 0.000002741 -0.000000191 7 7 -0.000000307 0.000001954 -0.000000879 8 7 -0.000000149 0.000001926 -0.000000390 9 7 0.000000083 -0.000000670 0.000000004 10 7 0.000000475 -0.000003777 0.000000998 11 6 -0.000000356 0.000002492 -0.000000783 12 6 -0.000000297 0.000002303 -0.000000132 13 6 -0.000000094 0.000001164 -0.000000293 14 6 -0.000000094 0.000000981 -0.000000371 15 6 -0.000000227 0.000000867 0.000000169 16 6 -0.000000093 0.000000969 0.000000074 17 6 -0.000000197 0.000000917 0.000000535 18 6 -0.000000255 0.000001194 0.000001124 19 6 -0.000000239 0.000000963 0.000001113 20 6 -0.000000366 0.000001151 0.000000649 21 6 -0.000000104 0.000000333 -0.000000095 22 6 0.000000176 -0.000000173 -0.000000338 23 6 0.000000232 -0.000000894 -0.000000767 24 6 0.000000219 -0.000001096 -0.000000244 25 6 0.000000283 -0.000001704 -0.000000047 26 6 0.000000407 -0.000002144 -0.000000364 27 6 0.000000435 -0.000002747 -0.000000044 28 6 0.000000379 -0.000002767 0.000000469 29 6 0.000000299 -0.000002260 0.000000710 30 6 0.000000204 -0.000001774 0.000000543 31 6 0.000000473 -0.000003390 0.000000678 32 1 -0.000000341 0.000002891 -0.000000958 33 1 -0.000000390 0.000002097 0.000000276 34 1 -0.000000086 0.000000912 -0.000000390 35 1 -0.000000368 0.000000869 0.000001417 36 1 -0.000000076 0.000000151 0.000000215 37 1 0.000000318 -0.000001137 -0.000001091 38 1 0.000000448 -0.000002046 -0.000000738 39 1 0.000000555 -0.000003040 -0.000000306 40 1 0.000000212 -0.000002408 0.000001198 41 1 0.000000100 -0.000001425 0.000000778 42 1 -0.000000173 0.000001048 0.000000009 43 1 -0.000000080 0.000001043 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003777 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 0.000000158 RMS 0.000000040 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 119 121 193 DE= 1.50D-11 DEPred=-4.87D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00066 0.00258 0.00404 0.00649 0.00855 Eigenvalues --- 0.01146 0.01560 0.01628 0.01708 0.01785 Eigenvalues --- 0.01824 0.01922 0.01971 0.02037 0.02096 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02196 Eigenvalues --- 0.02207 0.02211 0.02255 0.02274 0.02360 Eigenvalues --- 0.02503 0.02574 0.02582 0.02623 0.03016 Eigenvalues --- 0.03151 0.03625 0.04897 0.05347 0.05713 Eigenvalues --- 0.06006 0.06138 0.06800 0.07132 0.07504 Eigenvalues --- 0.07876 0.08197 0.09175 0.10562 0.12345 Eigenvalues --- 0.12999 0.14405 0.15514 0.15870 0.15932 Eigenvalues --- 0.15983 0.15999 0.16006 0.16045 0.16106 Eigenvalues --- 0.16488 0.17047 0.18400 0.19422 0.21188 Eigenvalues --- 0.22008 0.22218 0.22906 0.23205 0.23880 Eigenvalues --- 0.24043 0.24351 0.24439 0.24803 0.24988 Eigenvalues --- 0.25392 0.25641 0.26054 0.27657 0.28784 Eigenvalues --- 0.29625 0.30731 0.31408 0.32020 0.32601 Eigenvalues --- 0.33305 0.34347 0.34401 0.34727 0.34937 Eigenvalues --- 0.35122 0.35284 0.35338 0.35365 0.35420 Eigenvalues --- 0.35453 0.35552 0.35637 0.35828 0.35984 Eigenvalues --- 0.36134 0.38460 0.39506 0.40310 0.42405 Eigenvalues --- 0.42538 0.44985 0.45655 0.46170 0.46380 Eigenvalues --- 0.47069 0.47824 0.48621 0.49206 0.50386 Eigenvalues --- 0.50740 0.51742 0.52106 0.52231 0.54422 Eigenvalues --- 0.55197 0.55673 0.57050 0.59193 0.61246 Eigenvalues --- 0.64313 0.71526 1.30266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.75832219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73806 0.26194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 D73 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 0.00000 -0.00000 -0.00000 -0.12654 D76 3.00204 -0.00000 0.00000 -0.00000 -0.00000 3.00204 D77 1.19190 0.00000 0.00000 -0.00000 -0.00000 1.19190 D78 -1.96271 -0.00000 0.00000 -0.00000 -0.00000 -1.96271 D79 -2.74183 0.00000 0.00000 0.00000 0.00000 -2.74183 D80 0.38674 0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01781 0.00000 0.00001 0.00000 0.00001 -3.01781 D86 0.12468 0.00000 0.00001 0.00000 0.00001 0.12469 D87 0.13188 0.00000 0.00001 0.00000 0.00001 0.13189 D88 -3.00881 0.00000 0.00001 -0.00000 0.00001 -3.00880 D89 -3.13357 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00000 -0.00000 0.00000 0.01694 D91 0.00712 -0.00000 0.00000 -0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00000 0.00000 0.00000 -3.12555 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.371645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612538 5.315346 7.281441 2 9 0 -1.115679 7.945759 3.831402 3 9 0 3.888834 9.618391 3.864472 4 8 0 3.105117 5.629126 4.901139 5 1 0 3.257165 5.388173 3.965633 6 7 0 5.277040 7.434533 0.956552 7 7 0 4.369511 6.034448 2.467805 8 7 0 4.958076 7.079241 3.088874 9 7 0 2.047219 7.544765 8.477737 10 7 0 -0.367776 9.397659 15.460543 11 6 0 4.583835 6.294000 1.190466 12 6 0 5.490511 7.902991 2.173879 13 6 0 4.934253 7.174487 4.540265 14 6 0 3.530673 6.931667 5.060428 15 6 0 2.415902 8.011399 4.920378 16 6 0 1.057802 7.521365 4.582119 17 6 0 0.114228 8.377751 4.147408 18 6 0 0.348383 9.808753 4.259123 19 6 0 1.637474 10.186823 4.203019 20 6 0 2.661759 9.350698 4.358441 21 6 0 3.062567 7.583973 6.292788 22 6 0 2.279422 6.924838 7.358521 23 6 0 0.980551 5.534050 8.859946 24 6 0 1.311198 6.769192 9.346582 25 6 0 0.950143 7.317847 10.667413 26 6 0 0.332366 6.522241 11.641456 27 6 0 -0.010233 7.052512 12.874974 28 6 0 0.268332 8.396477 13.151345 29 6 0 0.890143 9.200394 12.190036 30 6 0 1.227058 8.659666 10.958177 31 6 0 -0.084027 8.951172 14.430541 32 1 0 4.227292 5.638191 0.409535 33 1 0 6.007537 8.813891 2.438651 34 1 0 0.825978 6.470161 4.700521 35 1 0 -0.477063 10.446072 4.570810 36 1 0 3.689897 8.376079 6.689432 37 1 0 0.405251 4.750879 9.331441 38 1 0 0.122383 5.476909 11.442719 39 1 0 -0.487512 6.433575 13.626204 40 1 0 1.104124 10.240000 12.411381 41 1 0 1.708365 9.272521 10.205456 42 1 0 5.317380 8.152141 4.821907 43 1 0 5.576983 6.395843 4.960040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947553 5.276736 0.000000 4 O 2.827028 4.932164 4.195608 0.000000 5 H 3.701984 5.067645 4.278315 0.977931 0.000000 6 N 7.610765 7.028013 3.892602 4.851444 4.161977 7 N 5.593666 5.966558 3.876387 2.772020 1.974455 8 N 5.646376 6.180024 2.862186 2.969949 2.553725 9 N 2.567173 5.634993 5.382722 4.192956 5.145284 10 N 9.353322 11.743266 12.354607 11.737284 12.702328 11 C 6.847361 6.495176 4.322604 4.049415 3.206576 12 C 6.915328 6.811091 2.892416 4.277676 3.810843 13 C 4.690868 6.139953 2.742675 2.421592 2.516692 14 C 3.350318 4.911972 2.962613 1.379523 1.912003 15 C 3.672698 3.696247 2.422166 2.480042 2.915575 16 C 3.529956 2.338313 3.595452 2.806036 3.125342 17 C 4.630920 1.341323 3.983326 4.131400 4.341506 18 C 5.560863 2.407732 3.567461 5.047875 5.299875 19 C 5.762689 3.569358 2.346562 4.838796 5.070187 20 C 5.092039 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862822 3.273880 2.399984 3.205473 22 C 1.743887 5.000956 4.696148 2.898167 3.850846 23 C 1.714327 5.957917 7.077762 4.493881 5.399866 24 C 2.543478 6.139319 6.694450 4.927459 5.886307 25 C 3.989183 7.168886 7.759408 6.383228 7.345737 26 C 4.701613 8.069707 9.094838 7.342865 8.292094 27 C 6.077726 9.154567 10.147690 8.678334 9.634432 28 C 6.764321 9.432919 10.042267 9.152676 10.117329 29 C 6.301568 8.687013 8.859000 8.413566 9.368919 30 C 4.985124 7.535848 7.637071 7.028441 7.982461 31 C 8.198000 10.696584 11.307990 10.583768 11.548716 32 H 7.359637 6.751399 5.281395 4.629672 3.694521 33 H 7.416768 7.309830 2.677515 4.962925 4.650996 34 H 2.934864 2.588974 4.471176 2.437634 2.760694 35 H 6.167520 2.684422 4.499447 6.011997 6.316094 36 H 3.746196 5.607769 3.092461 3.329522 4.066193 37 H 2.445131 6.539947 8.106526 5.261955 6.109947 38 H 4.422997 8.096923 9.421670 7.191116 8.108117 39 H 6.776183 9.930731 11.161848 9.469998 10.413554 40 H 7.129305 9.154622 9.010586 9.037028 9.975294 41 H 4.921207 7.096765 6.714324 6.584908 7.511480 42 H 5.274711 6.512138 2.259937 3.356486 3.552072 43 H 4.719449 6.961881 3.799333 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142446 0.000000 10 N 15.687051 14.232509 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191885 14.597568 13 C 3.609449 2.431812 1.454708 4.896505 12.341251 14 C 4.488260 2.868858 2.438500 3.775517 11.377232 15 C 4.922479 3.706756 3.268940 3.606727 10.989343 16 C 5.563654 4.201031 4.199689 4.019370 11.130717 17 C 6.142137 5.139997 5.125376 4.814777 11.369238 18 C 6.390271 5.798592 5.483519 5.080196 11.231816 19 C 5.600098 5.264714 4.682390 5.041982 11.461922 20 C 4.699387 4.181918 3.470503 4.539566 11.508125 21 C 5.779415 4.328929 3.756697 2.409663 9.955122 22 C 7.087363 5.392622 5.042709 1.300335 8.874979 23 C 9.194308 7.252235 7.177297 2.307994 7.766167 24 C 9.303934 7.563775 7.249465 1.377726 6.863550 25 C 10.631861 8.976233 8.576404 2.459623 5.388564 26 C 11.808863 10.034558 9.739307 3.741041 4.831527 27 C 13.044156 11.337010 10.975088 4.879663 3.508948 28 C 13.218377 11.684900 11.179541 5.072717 2.596034 29 C 12.188285 10.800509 10.192081 4.226239 3.509628 30 C 10.859826 9.426197 8.851224 2.840466 4.833159 31 C 14.580454 13.093828 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179651 33 H 2.152411 3.226342 2.129124 7.332487 14.510516 34 H 5.895699 4.210878 4.476898 4.112611 11.214873 35 H 7.432492 6.882902 6.562958 5.482123 10.940631 36 H 6.022578 4.875166 4.031635 2.566615 9.718062 37 H 10.053611 8.029471 8.069642 3.351218 7.730202 38 H 11.847468 9.944749 9.784586 4.095380 5.635197 39 H 13.955359 12.176199 11.878831 5.845195 3.487826 40 H 12.509876 11.279367 10.571305 4.860790 3.489042 41 H 10.082453 8.799889 8.125074 2.466774 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126537 43 H 4.146898 2.792817 2.085987 5.114045 12.434292 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643451 4.124103 2.680858 1.558252 0.000000 16 C 5.044070 5.059068 3.892165 2.586815 1.482898 17 C 5.750036 5.746706 4.983455 3.820584 2.455484 18 C 6.301524 5.866997 5.296093 4.364250 2.818222 19 C 5.736776 4.917234 4.478466 3.862045 2.419303 20 C 4.803525 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791878 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879822 2.616659 2.672785 23 C 8.507767 8.405659 6.081319 4.784641 4.870081 24 C 8.801033 8.378533 6.032535 4.829449 4.728078 25 C 10.201201 9.648701 7.309968 6.184379 5.971421 26 C 11.284958 10.869588 8.487032 7.328487 7.192468 27 C 12.578098 12.062128 9.691760 8.580195 8.371451 28 C 12.888236 12.166324 9.869893 8.845986 8.515231 29 C 11.961648 11.098200 8.886964 7.934156 7.522605 30 C 10.595872 9.793543 7.559011 6.563236 6.187780 31 C 14.288075 13.505551 11.231977 10.244192 9.878058 32 H 1.080307 3.136552 4.463511 4.877414 5.409340 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145193 5.494978 4.171292 2.767290 2.225221 35 H 7.367437 6.915525 6.323492 5.352823 3.797246 36 H 5.947505 4.884285 2.758835 2.182964 2.210341 37 H 9.279939 9.328792 7.024322 5.724128 5.842190 38 H 11.210749 10.982444 8.583690 7.380135 7.363749 39 H 13.430771 13.001987 10.606544 9.474513 9.311860 40 H 12.393073 11.380178 9.274791 8.418415 7.924806 41 H 9.920179 8.982564 6.848539 5.938999 5.479332 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168858 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731680 4.056134 3.629442 2.650219 22 C 3.091377 4.136456 4.653186 4.583649 3.877042 23 C 4.717541 5.571819 6.311917 6.615649 6.136515 24 C 4.830122 5.572397 6.004013 6.184084 5.776654 25 C 6.089648 6.658274 6.901659 7.105760 6.845818 26 C 7.166501 7.723422 8.080857 8.394213 8.152824 27 C 8.374483 8.828486 9.053085 9.367051 9.216970 28 C 8.649897 9.005275 9.004029 9.227807 9.162652 29 C 7.792795 8.121739 7.972639 8.082325 8.030883 30 C 6.479081 6.906840 6.853451 6.937781 6.789139 31 C 10.016963 10.301017 10.216661 10.444741 10.447304 32 H 5.567986 6.196304 6.874508 6.464344 5.641584 33 H 5.546616 6.151517 6.027428 4.908705 3.894610 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373176 3.697768 2.727722 37 H 5.536919 6.333489 7.163360 7.574204 7.140090 38 H 7.219602 7.850893 8.391663 8.768811 8.464140 39 H 9.239413 9.694817 9.991633 10.363341 10.213664 40 H 8.287972 8.528841 8.198562 8.225843 8.250268 41 H 5.925512 6.327861 6.123395 6.072085 5.924749 42 H 4.312700 5.251537 5.268019 4.250255 2.950197 43 H 4.672539 5.867711 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621298 5.705641 4.230650 32 H 6.305182 7.330626 9.053266 9.468557 10.898853 33 H 5.003990 6.455423 8.789822 8.599762 9.773838 34 H 2.962806 3.063364 4.266265 4.680891 6.028083 35 H 4.866806 5.269595 6.682013 6.286917 6.999377 36 H 1.085497 2.131483 4.486515 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840454 2.722212 2.734423 2.162254 39 H 8.228333 6.868850 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471468 3.734000 4.039341 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199575 7.344300 43 H 3.083855 4.111746 6.089264 6.130095 7.404853 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920908 13.241756 13.624802 12.751708 11.375613 33 H 11.052187 12.175092 12.160367 11.019375 9.770317 34 H 6.958660 8.237723 8.685511 7.971896 6.641766 35 H 8.126848 8.982946 8.853363 7.840508 6.847900 36 H 6.263567 7.328283 7.311898 6.226938 4.936414 37 H 2.911907 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603092 9.718259 9.743313 8.659596 7.392032 43 H 8.494899 9.710530 9.964025 9.061171 7.747541 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451076 4.167932 0.000000 34 H 10.082501 5.538382 6.120268 0.000000 35 H 9.980156 7.909671 7.018558 4.186002 0.000000 36 H 8.631223 6.871822 4.861304 3.973705 5.112435 37 H 6.624400 9.746575 9.767509 4.957657 7.475113 38 H 4.586958 11.773166 11.262492 6.851193 8.501474 39 H 2.673585 14.054976 13.153437 9.021885 9.904565 40 H 2.673909 13.227817 11.204133 8.587574 8.001074 41 H 4.600792 10.747717 8.889121 6.239883 6.156505 42 H 11.051675 5.193964 2.567905 4.797550 6.237046 43 H 11.325508 4.806538 3.519906 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612570 2.250474 0.000000 39 H 8.327237 4.698242 2.460647 0.000000 40 H 6.549895 6.332844 4.958746 4.300927 0.000000 41 H 4.134307 4.786152 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830630 10.684844 8.928091 43 H 3.236237 6.968635 8.521868 10.577425 9.502973 41 42 43 41 H 0.000000 42 H 6.577450 0.000000 43 H 7.124315 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333116489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3062 2920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2051 1757. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000225 -0.000000993 2 9 -0.000000410 0.000001093 0.000000340 3 9 -0.000000483 0.000001370 0.000000796 4 8 -0.000000002 0.000000867 -0.000000906 5 1 -0.000000085 0.000001348 -0.000000987 6 7 -0.000000459 0.000002729 -0.000000134 7 7 -0.000000261 0.000001856 -0.000000844 8 7 -0.000000153 0.000001918 -0.000000370 9 7 0.000000056 -0.000000761 0.000000122 10 7 0.000000480 -0.000003778 0.000000986 11 6 -0.000000257 0.000002676 -0.000000815 12 6 -0.000000352 0.000002216 -0.000000267 13 6 -0.000000131 0.000001169 -0.000000298 14 6 -0.000000163 0.000000853 -0.000000411 15 6 -0.000000262 0.000001064 0.000000055 16 6 -0.000000002 0.000000879 0.000000136 17 6 -0.000000136 0.000000848 0.000000545 18 6 -0.000000276 0.000001200 0.000000996 19 6 -0.000000029 0.000001012 0.000001164 20 6 -0.000000316 0.000001131 0.000000698 21 6 -0.000000054 0.000000344 -0.000000054 22 6 0.000000101 -0.000000189 -0.000000351 23 6 0.000000276 -0.000000802 -0.000000733 24 6 0.000000197 -0.000001002 -0.000000229 25 6 0.000000295 -0.000001674 -0.000000073 26 6 0.000000424 -0.000002046 -0.000000474 27 6 0.000000373 -0.000002786 -0.000000112 28 6 0.000000394 -0.000002760 0.000000472 29 6 0.000000378 -0.000002285 0.000000693 30 6 0.000000230 -0.000001951 0.000000510 31 6 0.000000429 -0.000003336 0.000000794 32 1 -0.000000341 0.000002901 -0.000000948 33 1 -0.000000410 0.000002101 0.000000265 34 1 -0.000000100 0.000000916 -0.000000402 35 1 -0.000000435 0.000000904 0.000001439 36 1 -0.000000067 0.000000167 0.000000234 37 1 0.000000327 -0.000001152 -0.000001101 38 1 0.000000391 -0.000002040 -0.000000752 39 1 0.000000485 -0.000003012 -0.000000295 40 1 0.000000258 -0.000002414 0.000001246 41 1 0.000000154 -0.000001441 0.000000796 42 1 -0.000000181 0.000001075 0.000000012 43 1 -0.000000054 0.000001014 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003778 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 0.000000260 RMS 0.000000066 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 119 121 194 DE= 2.32D-11 DEPred=-5.37D-12 R=-4.32D+00 Trust test=-4.32D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00037 0.00257 0.00386 0.00644 0.00857 Eigenvalues --- 0.01072 0.01556 0.01622 0.01695 0.01746 Eigenvalues --- 0.01824 0.01919 0.01971 0.02038 0.02096 Eigenvalues --- 0.02114 0.02144 0.02153 0.02170 0.02188 Eigenvalues --- 0.02201 0.02207 0.02254 0.02273 0.02358 Eigenvalues --- 0.02504 0.02561 0.02575 0.02622 0.02910 Eigenvalues --- 0.03135 0.03619 0.04864 0.05303 0.05698 Eigenvalues --- 0.05992 0.06155 0.06800 0.07118 0.07505 Eigenvalues --- 0.07875 0.08191 0.09168 0.10521 0.12249 Eigenvalues --- 0.12998 0.14411 0.15514 0.15853 0.15908 Eigenvalues --- 0.15976 0.15996 0.16006 0.16041 0.16095 Eigenvalues --- 0.16487 0.16942 0.18398 0.19283 0.21181 Eigenvalues --- 0.22008 0.22181 0.22862 0.23217 0.23851 Eigenvalues --- 0.24045 0.24351 0.24385 0.24804 0.24987 Eigenvalues --- 0.25369 0.25531 0.26008 0.27501 0.28621 Eigenvalues --- 0.29438 0.30721 0.31205 0.31867 0.32601 Eigenvalues --- 0.33262 0.34123 0.34401 0.34724 0.34915 Eigenvalues --- 0.35120 0.35233 0.35333 0.35362 0.35419 Eigenvalues --- 0.35453 0.35543 0.35626 0.35830 0.35981 Eigenvalues --- 0.36124 0.37914 0.39795 0.40319 0.42403 Eigenvalues --- 0.42534 0.44622 0.45659 0.46162 0.46362 Eigenvalues --- 0.47145 0.47447 0.48525 0.48888 0.50295 Eigenvalues --- 0.50756 0.51713 0.52032 0.52300 0.54536 Eigenvalues --- 0.55012 0.55804 0.57097 0.59047 0.61357 Eigenvalues --- 0.64312 0.72540 1.30399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.80397776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30414 0.69586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 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0.01694 D91 0.00712 0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12555 -0.00000 -0.00000 0.00000 -0.00000 -3.12555 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000005 0.000004 NO Predicted change in Energy=-7.971952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612538 5.315348 7.281441 2 9 0 -1.115679 7.945754 3.831399 3 9 0 3.888832 9.618391 3.864471 4 8 0 3.105118 5.629127 4.901140 5 1 0 3.257168 5.388173 3.965635 6 7 0 5.277038 7.434533 0.956552 7 7 0 4.369514 6.034447 2.467807 8 7 0 4.958076 7.079242 3.088875 9 7 0 2.047219 7.544766 8.477738 10 7 0 -0.367773 9.397657 15.460545 11 6 0 4.583837 6.293999 1.190467 12 6 0 5.490509 7.902993 2.173879 13 6 0 4.934253 7.174488 4.540265 14 6 0 3.530673 6.931668 5.060429 15 6 0 2.415901 8.011399 4.920378 16 6 0 1.057802 7.521364 4.582119 17 6 0 0.114227 8.377748 4.147405 18 6 0 0.348381 9.808751 4.259118 19 6 0 1.637472 10.186822 4.203014 20 6 0 2.661757 9.350698 4.358439 21 6 0 3.062566 7.583975 6.292788 22 6 0 2.279422 6.924840 7.358522 23 6 0 0.980552 5.534050 8.859946 24 6 0 1.311198 6.769193 9.346582 25 6 0 0.950143 7.317848 10.667413 26 6 0 0.332360 6.522243 11.641453 27 6 0 -0.010239 7.052514 12.874972 28 6 0 0.268333 8.396476 13.151347 29 6 0 0.890150 9.200392 12.190040 30 6 0 1.227065 8.659664 10.958181 31 6 0 -0.084025 8.951170 14.430543 32 1 0 4.227295 5.638188 0.409537 33 1 0 6.007532 8.813895 2.438650 34 1 0 0.825978 6.470160 4.700522 35 1 0 -0.477066 10.446070 4.570802 36 1 0 3.689896 8.376082 6.689432 37 1 0 0.405252 4.750880 9.331441 38 1 0 0.122371 5.476913 11.442714 39 1 0 -0.487523 6.433577 13.626199 40 1 0 1.104137 10.239996 12.411388 41 1 0 1.708377 9.272518 10.205462 42 1 0 5.317380 8.152144 4.821907 43 1 0 5.576984 6.395845 4.960041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827027 4.932163 4.195607 0.000000 5 H 3.701984 5.067645 4.278315 0.977931 0.000000 6 N 7.610764 7.028010 3.892601 4.851444 4.161976 7 N 5.593665 5.966558 3.876388 2.772020 1.974455 8 N 5.646376 6.180023 2.862186 2.969949 2.553725 9 N 2.567173 5.634996 5.382722 4.192955 5.145284 10 N 9.353322 11.743272 12.354608 11.737284 12.702328 11 C 6.847360 6.495175 4.322605 4.049415 3.206575 12 C 6.915327 6.811088 2.892414 4.277676 3.810842 13 C 4.690867 6.139953 2.742674 2.421592 2.516692 14 C 3.350317 4.911972 2.962612 1.379523 1.912004 15 C 3.672697 3.696247 2.422166 2.480042 2.915575 16 C 3.529955 2.338313 3.595452 2.806036 3.125342 17 C 4.630919 1.341323 3.983327 4.131399 4.341506 18 C 5.560863 2.407732 3.567461 5.047875 5.299875 19 C 5.762690 3.569359 2.346561 4.838796 5.070187 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862823 3.273879 2.399984 3.205473 22 C 1.743887 5.000957 4.696148 2.898166 3.850846 23 C 1.714327 5.957918 7.077761 4.493881 5.399865 24 C 2.543478 6.139322 6.694450 4.927459 5.886307 25 C 3.989183 7.168890 7.759408 6.383228 7.345736 26 C 4.701613 8.069706 9.094838 7.342865 8.292093 27 C 6.077725 9.154567 10.147690 8.678334 9.634432 28 C 6.764321 9.432925 10.042268 9.152676 10.117328 29 C 6.301568 8.687022 8.859002 8.413565 9.368919 30 C 4.985124 7.535857 7.637073 7.028441 7.982461 31 C 8.197999 10.696590 11.307991 10.583767 11.548716 32 H 7.359636 6.751397 5.281396 4.629672 3.694521 33 H 7.416767 7.309826 2.677512 4.962924 4.650995 34 H 2.934861 2.588974 4.471176 2.437634 2.760695 35 H 6.167521 2.684423 4.499447 6.011997 6.316095 36 H 3.746196 5.607770 3.092460 3.329522 4.066193 37 H 2.445131 6.539948 8.106526 5.261954 6.109946 38 H 4.422997 8.096917 9.421669 7.191115 8.108116 39 H 6.776183 9.930729 11.161848 9.469998 10.413553 40 H 7.129305 9.154636 9.010589 9.037027 9.975294 41 H 4.921207 7.096779 6.714326 6.584908 7.511480 42 H 5.274711 6.512139 2.259937 3.356486 3.552071 43 H 4.719449 6.961881 3.799333 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142446 0.000000 10 N 15.687051 14.232509 13.667404 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191885 14.597568 13 C 3.609449 2.431812 1.454708 4.896505 12.341251 14 C 4.488259 2.868859 2.438500 3.775517 11.377232 15 C 4.922478 3.706757 3.268941 3.606728 10.989344 16 C 5.563652 4.201032 4.199689 4.019371 11.130719 17 C 6.142134 5.139998 5.125375 4.814779 11.369243 18 C 6.390266 5.798592 5.483518 5.080200 11.231823 19 C 5.600094 5.264714 4.682389 5.041985 11.461928 20 C 4.699385 4.181919 3.470502 4.539567 11.508128 21 C 5.779414 4.328929 3.756697 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194306 7.252234 7.177296 2.307994 7.766167 24 C 9.303933 7.563775 7.249465 1.377726 6.863550 25 C 10.631860 8.976233 8.576404 2.459623 5.388564 26 C 11.808863 10.034558 9.739307 3.741041 4.831527 27 C 13.044155 11.337010 10.975089 4.879663 3.508948 28 C 13.218376 11.684900 11.179541 5.072718 2.596034 29 C 12.188285 10.800509 10.192081 4.226239 3.509628 30 C 10.859825 9.426198 8.851223 2.840466 4.833159 31 C 14.580453 13.093828 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179651 33 H 2.152411 3.226342 2.129124 7.332486 14.510515 34 H 5.895698 4.210880 4.476898 4.112611 11.214873 35 H 7.432487 6.882902 6.562957 5.482128 10.940641 36 H 6.022578 4.875167 4.031635 2.566615 9.718062 37 H 10.053609 8.029470 8.069641 3.351218 7.730202 38 H 11.847467 9.944749 9.784587 4.095380 5.635197 39 H 13.955359 12.176199 11.878831 5.845195 3.487826 40 H 12.509876 11.279368 10.571304 4.860789 3.489042 41 H 10.082453 8.799890 8.125073 2.466773 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126537 43 H 4.146898 2.792816 2.085987 5.114044 12.434291 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643451 4.124102 2.680859 1.558252 0.000000 16 C 5.044070 5.059066 3.892165 2.586815 1.482898 17 C 5.750035 5.746703 4.983455 3.820583 2.455484 18 C 6.301522 5.866993 5.296093 4.364250 2.818222 19 C 5.736774 4.917231 4.478466 3.862045 2.419303 20 C 4.803524 3.856163 3.151696 2.664490 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507766 8.405658 6.081318 4.784640 4.870080 24 C 8.801033 8.378532 6.032534 4.829448 4.728079 25 C 10.201201 9.648701 7.309967 6.184378 5.971422 26 C 11.284957 10.869587 8.487032 7.328487 7.192468 27 C 12.578097 12.062128 9.691760 8.580195 8.371451 28 C 12.888236 12.166324 9.869893 8.845986 8.515232 29 C 11.961649 11.098199 8.886963 7.934155 7.522607 30 C 10.595873 9.793542 7.559010 6.563235 6.187782 31 C 14.288076 13.505551 11.231977 10.244192 9.878059 32 H 1.080307 3.136552 4.463511 4.877414 5.409340 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145193 5.494977 4.171292 2.767290 2.225221 35 H 7.367435 6.915521 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758835 2.182964 2.210341 37 H 9.279938 9.328791 7.024322 5.724128 5.842189 38 H 11.210748 10.982444 8.583692 7.380136 7.363748 39 H 13.430771 13.001987 10.606545 9.474514 9.311859 40 H 12.393073 11.380177 9.274788 8.418415 7.924810 41 H 9.920180 8.982563 6.848537 5.938998 5.479336 42 H 4.144652 2.665352 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735156 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629443 2.650219 22 C 3.091377 4.136458 4.653189 4.583651 3.877043 23 C 4.717541 5.571820 6.311919 6.615651 6.136515 24 C 4.830122 5.572399 6.004017 6.184087 5.776655 25 C 6.089649 6.658277 6.901664 7.105764 6.845820 26 C 7.166500 7.723422 8.080858 8.394214 8.152824 27 C 8.374482 8.828486 9.053088 9.367054 9.216971 28 C 8.649899 9.005280 9.004036 9.227813 9.162654 29 C 7.792799 8.121747 7.972650 8.082334 8.030888 30 C 6.479086 6.906849 6.853462 6.937790 6.789143 31 C 10.016965 10.301022 10.216669 10.444747 10.447307 32 H 5.567986 6.196303 6.874506 6.464342 5.641584 33 H 5.546614 6.151513 6.027423 4.908700 3.894607 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373178 3.697769 2.727723 37 H 5.536918 6.333490 7.163362 7.574206 7.140090 38 H 7.219597 7.850889 8.391660 8.768810 8.464139 39 H 9.239410 9.694815 9.991634 10.363342 10.213664 40 H 8.287978 8.528852 8.198576 8.225854 8.250274 41 H 5.925519 6.327873 6.123409 6.072097 5.924755 42 H 4.312701 5.251538 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098322 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405432 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621298 5.705640 4.230649 32 H 6.305182 7.330625 9.053265 9.468557 10.898853 33 H 5.003989 6.455422 8.789821 8.599761 9.773837 34 H 2.962806 3.063363 4.266263 4.680890 6.028083 35 H 4.866807 5.269599 6.682016 6.286922 6.999384 36 H 1.085497 2.131483 4.486516 3.911616 4.944739 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293346 4.840454 2.722211 2.734423 2.162254 39 H 8.228334 6.868851 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471468 3.734000 4.039341 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199575 7.344300 43 H 3.083855 4.111746 6.089264 6.130094 7.404852 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920907 13.241756 13.624803 12.751709 11.375614 33 H 11.052187 12.175092 12.160367 11.019373 9.770315 34 H 6.958657 8.237720 8.685511 7.971899 6.641769 35 H 8.126851 8.982950 8.853372 7.840522 6.847914 36 H 6.263568 7.328284 7.311898 6.226938 4.936413 37 H 2.911907 4.245794 5.282121 5.310826 4.312802 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147847 1.083438 42 H 8.603094 9.718260 9.743313 8.659595 7.392030 43 H 8.494900 9.710531 9.964024 9.061168 7.747538 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082501 5.538383 6.120266 0.000000 35 H 9.980165 7.909669 7.018553 4.186002 0.000000 36 H 8.631223 6.871822 4.861303 3.973704 5.112437 37 H 6.624400 9.746574 9.767508 4.957655 7.475116 38 H 4.586958 11.773165 11.262493 6.851187 8.501472 39 H 2.673585 14.054975 13.153437 9.021881 9.904566 40 H 2.673909 13.227819 11.204131 8.587578 8.001091 41 H 4.600791 10.747718 8.889119 6.239888 6.156523 42 H 11.051675 5.193965 2.567905 4.797551 6.237047 43 H 11.325507 4.806537 3.519908 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612572 2.250471 0.000000 39 H 8.327238 4.698241 2.460647 0.000000 40 H 6.549894 6.332844 4.958746 4.300927 0.000000 41 H 4.134305 4.786153 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830633 10.684846 8.928089 43 H 3.236237 6.968634 8.521871 10.577427 9.502969 41 42 43 41 H 0.000000 42 H 6.577447 0.000000 43 H 7.124310 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333022195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1769 1273. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000134 -0.000000189 -0.000000898 2 9 -0.000000185 0.000001140 0.000000409 3 9 -0.000000299 0.000001409 0.000000730 4 8 0.000000001 0.000000928 -0.000000851 5 1 -0.000000082 0.000001337 -0.000001057 6 7 -0.000000379 0.000002738 -0.000000376 7 7 -0.000000209 0.000002092 -0.000000807 8 7 -0.000000266 0.000001729 -0.000000430 9 7 0.000000148 -0.000000654 -0.000000048 10 7 0.000000492 -0.000003800 0.000000941 11 6 -0.000000321 0.000002607 -0.000000649 12 6 -0.000000360 0.000002141 -0.000000058 13 6 -0.000000159 0.000001158 -0.000000403 14 6 -0.000000081 0.000000826 -0.000000384 15 6 -0.000000120 0.000000843 0.000000154 16 6 -0.000000231 0.000000941 0.000000014 17 6 -0.000000233 0.000001146 0.000000444 18 6 -0.000000334 0.000000954 0.000001100 19 6 -0.000000486 0.000001241 0.000001148 20 6 -0.000000200 0.000001072 0.000000761 21 6 -0.000000046 0.000000294 -0.000000015 22 6 0.000000047 -0.000000186 -0.000000283 23 6 0.000000257 -0.000000957 -0.000000835 24 6 0.000000228 -0.000001100 -0.000000337 25 6 0.000000273 -0.000001663 -0.000000021 26 6 0.000000387 -0.000002157 -0.000000255 27 6 0.000000494 -0.000002532 -0.000000029 28 6 0.000000371 -0.000002761 0.000000527 29 6 0.000000177 -0.000002397 0.000000894 30 6 0.000000199 -0.000001735 0.000000532 31 6 0.000000485 -0.000003421 0.000000595 32 1 -0.000000342 0.000002902 -0.000000993 33 1 -0.000000366 0.000002160 0.000000254 34 1 -0.000000093 0.000000848 -0.000000387 35 1 -0.000000283 0.000000821 0.000001388 36 1 -0.000000058 0.000000196 0.000000233 37 1 0.000000332 -0.000001134 -0.000001095 38 1 0.000000457 -0.000002072 -0.000000766 39 1 0.000000562 -0.000003023 -0.000000327 40 1 0.000000213 -0.000002432 0.000001185 41 1 0.000000130 -0.000001427 0.000000713 42 1 -0.000000189 0.000001086 0.000000025 43 1 -0.000000065 0.000001035 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003800 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 0.000000174 RMS 0.000000038 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 119 121 195 DE= -7.28D-12 DEPred=-7.97D-12 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00068 0.00257 0.00405 0.00654 0.00857 Eigenvalues --- 0.01155 0.01559 0.01629 0.01709 0.01788 Eigenvalues --- 0.01824 0.01921 0.01971 0.02038 0.02096 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02197 Eigenvalues --- 0.02207 0.02213 0.02255 0.02274 0.02361 Eigenvalues --- 0.02503 0.02574 0.02584 0.02624 0.03033 Eigenvalues --- 0.03156 0.03628 0.04901 0.05350 0.05715 Eigenvalues --- 0.06011 0.06142 0.06800 0.07148 0.07504 Eigenvalues --- 0.07876 0.08201 0.09177 0.10569 0.12360 Eigenvalues --- 0.12999 0.14405 0.15519 0.15871 0.15935 Eigenvalues --- 0.15984 0.16000 0.16006 0.16046 0.16107 Eigenvalues --- 0.16489 0.17061 0.18401 0.19446 0.21191 Eigenvalues --- 0.22008 0.22220 0.22908 0.23210 0.23879 Eigenvalues --- 0.24044 0.24352 0.24439 0.24804 0.24988 Eigenvalues --- 0.25394 0.25649 0.26058 0.27681 0.28798 Eigenvalues --- 0.29647 0.30744 0.31431 0.32048 0.32601 Eigenvalues --- 0.33309 0.34362 0.34421 0.34725 0.34949 Eigenvalues --- 0.35123 0.35293 0.35342 0.35368 0.35420 Eigenvalues --- 0.35453 0.35550 0.35648 0.35831 0.35985 Eigenvalues --- 0.36135 0.38593 0.39560 0.40315 0.42407 Eigenvalues --- 0.42540 0.45050 0.45663 0.46200 0.46385 Eigenvalues --- 0.47084 0.47863 0.48654 0.49295 0.50402 Eigenvalues --- 0.50749 0.51755 0.52118 0.52278 0.54443 Eigenvalues --- 0.55225 0.55674 0.57050 0.59205 0.61266 Eigenvalues --- 0.64313 0.71973 1.30303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.89210334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64593 0.35407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 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3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 0.00000 0.00000 0.00000 0.00000 -0.12654 D76 3.00204 0.00000 0.00000 0.00000 0.00000 3.00204 D77 1.19190 0.00000 0.00000 0.00000 0.00000 1.19190 D78 -1.96271 0.00000 0.00000 0.00000 0.00000 -1.96271 D79 -2.74183 0.00000 0.00000 -0.00000 0.00000 -2.74183 D80 0.38674 0.00000 0.00000 -0.00000 0.00000 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12684 0.00000 0.00000 -0.00000 0.00000 -3.12684 D84 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D85 -3.01781 0.00000 0.00000 -0.00000 0.00000 -3.01781 D86 0.12468 0.00000 0.00000 -0.00000 0.00000 0.12468 D87 0.13189 0.00000 0.00000 -0.00000 0.00000 0.13189 D88 -3.00881 0.00000 0.00000 -0.00000 0.00000 -3.00880 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00000 -0.00000 0.00000 -3.12555 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.614329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612538 5.315346 7.281441 2 9 0 -1.115679 7.945755 3.831401 3 9 0 3.888833 9.618391 3.864472 4 8 0 3.105118 5.629126 4.901140 5 1 0 3.257167 5.388173 3.965633 6 7 0 5.277038 7.434535 0.956552 7 7 0 4.369512 6.034448 2.467806 8 7 0 4.958076 7.079242 3.088874 9 7 0 2.047219 7.544764 8.477738 10 7 0 -0.367775 9.397659 15.460543 11 6 0 4.583835 6.294001 1.190466 12 6 0 5.490510 7.902993 2.173879 13 6 0 4.934253 7.174487 4.540265 14 6 0 3.530673 6.931667 5.060429 15 6 0 2.415902 8.011398 4.920378 16 6 0 1.057803 7.521363 4.582119 17 6 0 0.114228 8.377748 4.147407 18 6 0 0.348382 9.808751 4.259121 19 6 0 1.637473 10.186822 4.203017 20 6 0 2.661758 9.350698 4.358441 21 6 0 3.062567 7.583973 6.292788 22 6 0 2.279423 6.924838 7.358522 23 6 0 0.980552 5.534050 8.859946 24 6 0 1.311198 6.769192 9.346582 25 6 0 0.950143 7.317847 10.667413 26 6 0 0.332361 6.522243 11.641454 27 6 0 -0.010238 7.052514 12.874973 28 6 0 0.268332 8.396477 13.151346 29 6 0 0.890148 9.200393 12.190038 30 6 0 1.227063 8.659664 10.958179 31 6 0 -0.084027 8.951172 14.430542 32 1 0 4.227291 5.638192 0.409535 33 1 0 6.007535 8.813894 2.438651 34 1 0 0.825979 6.470160 4.700522 35 1 0 -0.477065 10.446070 4.570805 36 1 0 3.689897 8.376080 6.689432 37 1 0 0.405251 4.750879 9.331441 38 1 0 0.122375 5.476912 11.442716 39 1 0 -0.487520 6.433577 13.626200 40 1 0 1.104133 10.239998 12.411385 41 1 0 1.708374 9.272518 10.205459 42 1 0 5.317380 8.152142 4.821907 43 1 0 5.576984 6.395844 4.960040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947553 5.276736 0.000000 4 O 2.827028 4.932163 4.195608 0.000000 5 H 3.701984 5.067644 4.278315 0.977931 0.000000 6 N 7.610765 7.028010 3.892601 4.851444 4.161977 7 N 5.593666 5.966557 3.876387 2.772020 1.974455 8 N 5.646376 6.180023 2.862186 2.969949 2.553725 9 N 2.567173 5.634995 5.382721 4.192956 5.145284 10 N 9.353322 11.743268 12.354606 11.737284 12.702328 11 C 6.847361 6.495174 4.322604 4.049415 3.206576 12 C 6.915328 6.811089 2.892415 4.277676 3.810843 13 C 4.690868 6.139953 2.742674 2.421592 2.516692 14 C 3.350318 4.911972 2.962613 1.379523 1.912003 15 C 3.672698 3.696247 2.422166 2.480043 2.915575 16 C 3.529955 2.338313 3.595452 2.806036 3.125341 17 C 4.630919 1.341323 3.983326 4.131400 4.341505 18 C 5.560863 2.407732 3.567461 5.047875 5.299875 19 C 5.762690 3.569359 2.346561 4.838796 5.070187 20 C 5.092038 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862823 3.273879 2.399984 3.205473 22 C 1.743887 5.000956 4.696148 2.898167 3.850846 23 C 1.714327 5.957917 7.077761 4.493881 5.399866 24 C 2.543478 6.139320 6.694450 4.927459 5.886307 25 C 3.989183 7.168888 7.759407 6.383228 7.345737 26 C 4.701613 8.069705 9.094838 7.342866 8.292094 27 C 6.077726 9.154566 10.147689 8.678334 9.634433 28 C 6.764321 9.432921 10.042266 9.152676 10.117328 29 C 6.301568 8.687018 8.859000 8.413566 9.368919 30 C 4.985124 7.535853 7.637071 7.028441 7.982461 31 C 8.198000 10.696586 11.307989 10.583767 11.548716 32 H 7.359637 6.751396 5.281395 4.629673 3.694521 33 H 7.416768 7.309828 2.677514 4.962925 4.650996 34 H 2.934862 2.588974 4.471176 2.437634 2.760694 35 H 6.167521 2.684422 4.499447 6.011997 6.316094 36 H 3.746196 5.607770 3.092460 3.329522 4.066193 37 H 2.445131 6.539946 8.106526 5.261955 6.109947 38 H 4.422997 8.096918 9.421669 7.191116 8.108117 39 H 6.776183 9.930728 11.161847 9.469999 10.413554 40 H 7.129305 9.154630 9.010586 9.037028 9.975293 41 H 4.921207 7.096773 6.714324 6.584908 7.511480 42 H 5.274711 6.512138 2.259936 3.356486 3.552072 43 H 4.719450 6.961881 3.799333 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142446 0.000000 10 N 15.687050 14.232509 13.667404 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420319 12 C 1.321707 2.198747 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896505 12.341251 14 C 4.488260 2.868858 2.438500 3.775517 11.377231 15 C 4.922478 3.706756 3.268940 3.606727 10.989343 16 C 5.563652 4.201031 4.199688 4.019371 11.130717 17 C 6.142134 5.139996 5.125375 4.814778 11.369239 18 C 6.390267 5.798591 5.483518 5.080198 11.231819 19 C 5.600094 5.264713 4.682389 5.041984 11.461924 20 C 4.699385 4.181918 3.470502 4.539566 11.508125 21 C 5.779414 4.328929 3.756697 2.409663 9.955121 22 C 7.087362 5.392622 5.042709 1.300335 8.874979 23 C 9.194307 7.252235 7.177297 2.307994 7.766167 24 C 9.303933 7.563775 7.249465 1.377726 6.863550 25 C 10.631860 8.976233 8.576404 2.459623 5.388564 26 C 11.808863 10.034558 9.739307 3.741041 4.831527 27 C 13.044155 11.337010 10.975089 4.879663 3.508948 28 C 13.218376 11.684900 11.179541 5.072717 2.596034 29 C 12.188285 10.800509 10.192080 4.226239 3.509628 30 C 10.859825 9.426197 8.851223 2.840466 4.833159 31 C 14.580453 13.093828 12.552304 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572260 16.179650 33 H 2.152411 3.226342 2.129124 7.332487 14.510515 34 H 5.895698 4.210878 4.476898 4.112611 11.214873 35 H 7.432488 6.882901 6.562957 5.482126 10.940635 36 H 6.022578 4.875167 4.031635 2.566615 9.718061 37 H 10.053610 8.029471 8.069642 3.351218 7.730202 38 H 11.847468 9.944750 9.784587 4.095380 5.635197 39 H 13.955359 12.176200 11.878832 5.845195 3.487826 40 H 12.509875 11.279367 10.571303 4.860789 3.489042 41 H 10.082452 8.799889 8.125073 2.466773 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126537 43 H 4.146898 2.792817 2.085987 5.114045 12.434292 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124103 2.680858 1.558252 0.000000 16 C 5.044069 5.059066 3.892165 2.586815 1.482898 17 C 5.750034 5.746704 4.983455 3.820583 2.455483 18 C 6.301521 5.866994 5.296093 4.364250 2.818222 19 C 5.736773 4.917232 4.478466 3.862046 2.419303 20 C 4.803524 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672786 23 C 8.507767 8.405659 6.081319 4.784641 4.870080 24 C 8.801033 8.378533 6.032535 4.829449 4.728078 25 C 10.201201 9.648701 7.309968 6.184379 5.971421 26 C 11.284958 10.869588 8.487033 7.328487 7.192467 27 C 12.578098 12.062128 9.691761 8.580195 8.371451 28 C 12.888235 12.166324 9.869893 8.845986 8.515231 29 C 11.961648 11.098199 8.886963 7.934155 7.522605 30 C 10.595872 9.793541 7.559010 6.563235 6.187781 31 C 14.288075 13.505551 11.231977 10.244192 9.878058 32 H 1.080307 3.136552 4.463511 4.877414 5.409339 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145192 5.494978 4.171292 2.767290 2.225221 35 H 7.367433 6.915522 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758835 2.182964 2.210342 37 H 9.279939 9.328792 7.024322 5.724128 5.842189 38 H 11.210749 10.982444 8.583693 7.380136 7.363748 39 H 13.430771 13.001988 10.606545 9.474514 9.311859 40 H 12.393072 11.380176 9.274789 8.418415 7.924808 41 H 9.920179 8.982562 6.848537 5.938998 5.479334 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056135 3.629443 2.650219 22 C 3.091377 4.136457 4.653188 4.583650 3.877042 23 C 4.717541 5.571819 6.311918 6.615650 6.136514 24 C 4.830122 5.572398 6.004015 6.184085 5.776654 25 C 6.089648 6.658275 6.901661 7.105762 6.845819 26 C 7.166500 7.723421 8.080857 8.394213 8.152823 27 C 8.374482 8.828485 9.053086 9.367051 9.216969 28 C 8.649898 9.005277 9.004032 9.227809 9.162652 29 C 7.792797 8.121743 7.972645 8.082329 8.030885 30 C 6.479083 6.906845 6.853457 6.937785 6.789140 31 C 10.016963 10.301018 10.216664 10.444743 10.447304 32 H 5.567985 6.196301 6.874504 6.464341 5.641583 33 H 5.546615 6.151515 6.027425 4.908703 3.894608 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373177 3.697768 2.727722 37 H 5.536918 6.333489 7.163361 7.574205 7.140090 38 H 7.219599 7.850889 8.391660 8.768810 8.464139 39 H 9.239411 9.694815 9.991632 10.363340 10.213663 40 H 8.287975 8.528847 8.198570 8.225849 8.250270 41 H 5.925516 6.327868 6.123403 6.072091 5.924751 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098322 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405432 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621298 5.705640 4.230649 32 H 6.305182 7.330625 9.053265 9.468557 10.898853 33 H 5.003990 6.455422 8.789822 8.599761 9.773837 34 H 2.962806 3.063364 4.266264 4.680890 6.028083 35 H 4.866807 5.269598 6.682015 6.286919 6.999380 36 H 1.085497 2.131483 4.486515 3.911616 4.944738 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293346 4.840454 2.722211 2.734423 2.162254 39 H 8.228333 6.868851 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471467 3.733999 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478291 6.199575 7.344300 43 H 3.083855 4.111746 6.089265 6.130095 7.404853 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920908 13.241756 13.624802 12.751708 11.375613 33 H 11.052187 12.175092 12.160366 11.019373 9.770315 34 H 6.958658 8.237721 8.685511 7.971897 6.641768 35 H 8.126848 8.982947 8.853367 7.840516 6.847908 36 H 6.263568 7.328283 7.311898 6.226938 4.936413 37 H 2.911907 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603093 9.718260 9.743313 8.659595 7.392031 43 H 8.494901 9.710531 9.964026 9.061170 7.747540 31 32 33 34 35 31 C 0.000000 32 H 15.038349 0.000000 33 H 13.451075 4.167932 0.000000 34 H 10.082501 5.538381 6.120267 0.000000 35 H 9.980160 7.909667 7.018555 4.186002 0.000000 36 H 8.631223 6.871822 4.861303 3.973704 5.112437 37 H 6.624400 9.746575 9.767509 4.957656 7.475114 38 H 4.586958 11.773166 11.262493 6.851189 8.501472 39 H 2.673585 14.054975 13.153437 9.021882 9.904564 40 H 2.673909 13.227817 11.204131 8.587576 8.001084 41 H 4.600791 10.747717 8.889119 6.239886 6.156516 42 H 11.051674 5.193964 2.567905 4.797550 6.237047 43 H 11.325508 4.806538 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612572 2.250473 0.000000 39 H 8.327238 4.698242 2.460647 0.000000 40 H 6.549894 6.332844 4.958746 4.300927 0.000000 41 H 4.134306 4.786153 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830632 10.684846 8.928089 43 H 3.236237 6.968635 8.521871 10.577427 9.502971 41 42 43 41 H 0.000000 42 H 6.577447 0.000000 43 H 7.124312 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270212 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333552036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2022 751. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 1 cycles NFock= 1 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 0.000000144 -0.000000173 -0.000000903 2 9 -0.000000110 0.000001126 0.000000385 3 9 -0.000000204 0.000001423 0.000000738 4 8 -0.000000061 0.000000957 -0.000000893 5 1 -0.000000044 0.000001286 -0.000001028 6 7 -0.000000412 0.000002701 -0.000000401 7 7 -0.000000061 0.000002043 -0.000000771 8 7 -0.000000329 0.000001764 -0.000000416 9 7 0.000000139 -0.000000630 -0.000000116 10 7 0.000000543 -0.000003909 0.000000938 11 6 -0.000000254 0.000002486 -0.000000644 12 6 -0.000000480 0.000002291 -0.000000056 13 6 -0.000000174 0.000001183 -0.000000406 14 6 -0.000000030 0.000000913 -0.000000336 15 6 -0.000000118 0.000000730 0.000000270 16 6 -0.000000256 0.000000984 0.000000050 17 6 -0.000000289 0.000001204 0.000000431 18 6 -0.000000352 0.000000926 0.000001095 19 6 -0.000000600 0.000001214 0.000001036 20 6 -0.000000209 0.000001081 0.000000784 21 6 -0.000000072 0.000000303 -0.000000093 22 6 0.000000058 -0.000000140 -0.000000234 23 6 0.000000233 -0.000000996 -0.000000844 24 6 0.000000248 -0.000001122 -0.000000345 25 6 0.000000245 -0.000001679 0.000000012 26 6 0.000000280 -0.000002149 -0.000000306 27 6 0.000000401 -0.000002702 -0.000000120 28 6 0.000000412 -0.000002817 0.000000419 29 6 0.000000355 -0.000002327 0.000000797 30 6 0.000000295 -0.000001715 0.000000543 31 6 0.000000383 -0.000003217 0.000000859 32 1 -0.000000307 0.000002872 -0.000000983 33 1 -0.000000390 0.000002186 0.000000252 34 1 -0.000000086 0.000000846 -0.000000359 35 1 -0.000000249 0.000000807 0.000001359 36 1 -0.000000070 0.000000190 0.000000220 37 1 0.000000342 -0.000001131 -0.000001087 38 1 0.000000404 -0.000002037 -0.000000788 39 1 0.000000508 -0.000003019 -0.000000321 40 1 0.000000265 -0.000002421 0.000001226 41 1 0.000000161 -0.000001445 0.000000753 42 1 -0.000000179 0.000001071 0.000000020 43 1 -0.000000080 0.000001045 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 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 0.000000423 RMS 0.000000104 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 119 121 196 DE= -1.73D-11 DEPred=-1.61D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 7.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00031 0.00255 0.00363 0.00652 0.00862 Eigenvalues --- 0.01060 0.01558 0.01623 0.01698 0.01742 Eigenvalues --- 0.01825 0.01919 0.01972 0.02038 0.02096 Eigenvalues --- 0.02114 0.02143 0.02151 0.02171 0.02189 Eigenvalues --- 0.02202 0.02207 0.02254 0.02273 0.02360 Eigenvalues --- 0.02503 0.02555 0.02575 0.02621 0.02899 Eigenvalues --- 0.03160 0.03624 0.04854 0.05299 0.05687 Eigenvalues --- 0.05976 0.06158 0.06800 0.07104 0.07503 Eigenvalues --- 0.07879 0.08176 0.09168 0.10529 0.12281 Eigenvalues --- 0.12998 0.14410 0.15514 0.15850 0.15907 Eigenvalues --- 0.15975 0.15996 0.16006 0.16041 0.16095 Eigenvalues --- 0.16487 0.16932 0.18402 0.19277 0.21177 Eigenvalues --- 0.22008 0.22177 0.22858 0.23239 0.23850 Eigenvalues --- 0.24047 0.24349 0.24372 0.24819 0.24987 Eigenvalues --- 0.25359 0.25485 0.25993 0.27454 0.28600 Eigenvalues --- 0.29433 0.30706 0.31188 0.31855 0.32604 Eigenvalues --- 0.33247 0.34114 0.34406 0.34728 0.34903 Eigenvalues --- 0.35119 0.35224 0.35332 0.35363 0.35419 Eigenvalues --- 0.35453 0.35543 0.35633 0.35831 0.35982 Eigenvalues --- 0.36123 0.37808 0.39916 0.40326 0.42414 Eigenvalues --- 0.42536 0.44608 0.45662 0.46174 0.46363 Eigenvalues --- 0.47169 0.47396 0.48543 0.48876 0.50291 Eigenvalues --- 0.50771 0.51712 0.52030 0.52303 0.54585 Eigenvalues --- 0.55008 0.55870 0.57158 0.59015 0.61444 Eigenvalues --- 0.64312 0.73033 1.30436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.85467004D-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: 0.29837 0.70163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 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-0.00000 -0.00000 -0.00000 -0.00000 0.01694 D91 0.00712 -0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12555 -0.00000 -0.00000 0.00000 0.00000 -3.12555 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000012 0.000004 NO Predicted change in Energy=-2.274889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612524 5.315356 7.281436 2 9 0 -1.115679 7.945753 3.831380 3 9 0 3.888831 9.618394 3.864470 4 8 0 3.105114 5.629131 4.901142 5 1 0 3.257171 5.388173 3.965638 6 7 0 5.277045 7.434525 0.956557 7 7 0 4.369527 6.034438 2.467815 8 7 0 4.958079 7.079241 3.088880 9 7 0 2.047212 7.544770 8.477737 10 7 0 -0.367751 9.397644 15.460559 11 6 0 4.583852 6.293986 1.190475 12 6 0 5.490508 7.902992 2.173883 13 6 0 4.934250 7.174492 4.540270 14 6 0 3.530668 6.931672 5.060430 15 6 0 2.415896 8.011402 4.920373 16 6 0 1.057799 7.521366 4.582109 17 6 0 0.114225 8.377749 4.147390 18 6 0 0.348378 9.808752 4.259102 19 6 0 1.637468 10.186823 4.203003 20 6 0 2.661754 9.350701 4.358434 21 6 0 3.062557 7.583981 6.292786 22 6 0 2.279412 6.924846 7.358519 23 6 0 0.980540 5.534057 8.859942 24 6 0 1.311191 6.769197 9.346581 25 6 0 0.950141 7.317849 10.667415 26 6 0 0.332361 6.522242 11.641455 27 6 0 -0.010232 7.052509 12.874977 28 6 0 0.268342 8.396471 13.151354 29 6 0 0.890156 9.200389 12.190047 30 6 0 1.227066 8.659664 10.958185 31 6 0 -0.084009 8.951161 14.430554 32 1 0 4.227318 5.638169 0.409546 33 1 0 6.007523 8.813899 2.438651 34 1 0 0.825976 6.470162 4.700513 35 1 0 -0.477071 10.446071 4.570782 36 1 0 3.689885 8.376089 6.689431 37 1 0 0.405238 4.750886 9.331436 38 1 0 0.122371 5.476912 11.442714 39 1 0 -0.487513 6.433571 13.626204 40 1 0 1.104145 10.239992 12.411397 41 1 0 1.708375 9.272520 10.205466 42 1 0 5.317375 8.152149 4.821910 43 1 0 5.576980 6.395851 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827027 4.932163 4.195607 0.000000 5 H 3.701984 5.067648 4.278317 0.977931 0.000000 6 N 7.610762 7.028007 3.892606 4.851441 4.161973 7 N 5.593666 5.966567 3.876397 2.772020 1.974454 8 N 5.646375 6.180023 2.862189 2.969948 2.553723 9 N 2.567173 5.635007 5.382723 4.192954 5.145284 10 N 9.353321 11.743304 12.354615 11.737282 12.702328 11 C 6.847359 6.495181 4.322614 4.049414 3.206573 12 C 6.915325 6.811081 2.892414 4.277673 3.810839 13 C 4.690868 6.139952 2.742674 2.421592 2.516691 14 C 3.350317 4.911972 2.962612 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915578 16 C 3.529952 2.338313 3.595452 2.806036 3.125346 17 C 4.630917 1.341323 3.983327 4.131399 4.341509 18 C 5.560861 2.407732 3.567461 5.047875 5.299879 19 C 5.762688 3.569358 2.346562 4.838796 5.070190 20 C 5.092037 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862824 3.273879 2.399984 3.205474 22 C 1.743887 5.000961 4.696148 2.898166 3.850846 23 C 1.714327 5.957924 7.077762 4.493880 5.399865 24 C 2.543478 6.139334 6.694452 4.927458 5.886307 25 C 3.989183 7.168909 7.759411 6.383226 7.345736 26 C 4.701612 8.069726 9.094841 7.342863 8.292092 27 C 6.077725 9.154592 10.147694 8.678331 9.634431 28 C 6.764321 9.432952 10.042273 9.152674 10.117328 29 C 6.301568 8.687048 8.859007 8.413564 9.368920 30 C 4.985124 7.535879 7.637077 7.028440 7.982462 31 C 8.197999 10.696620 11.307996 10.583765 11.548715 32 H 7.359635 6.751408 5.281407 4.629671 3.694520 33 H 7.416764 7.309814 2.677504 4.962921 4.650992 34 H 2.934860 2.588974 4.471176 2.437634 2.760698 35 H 6.167519 2.684422 4.499447 6.011997 6.316098 36 H 3.746197 5.607771 3.092459 3.329522 4.066193 37 H 2.445131 6.539953 8.106526 5.261953 6.109946 38 H 4.422996 8.096935 9.421671 7.191112 8.108114 39 H 6.776182 9.930754 11.161852 9.469995 10.413551 40 H 7.129306 9.154663 9.010595 9.037027 9.975295 41 H 4.921208 7.096799 6.714331 6.584908 7.511482 42 H 5.274712 6.512138 2.259935 3.356486 3.552070 43 H 4.719450 6.961881 3.799332 2.588716 2.717680 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617659 6.142446 0.000000 10 N 15.687053 14.232511 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420324 12 C 1.321707 2.198747 1.341367 7.191883 14.597567 13 C 3.609450 2.431811 1.454707 4.896503 12.341245 14 C 4.488259 2.868861 2.438500 3.775516 11.377231 15 C 4.922479 3.706765 3.268942 3.606732 10.989353 16 C 5.563651 4.201040 4.199689 4.019378 11.130736 17 C 6.142133 5.140007 5.125376 4.814789 11.369269 18 C 6.390268 5.798603 5.483520 5.080210 11.231851 19 C 5.600096 5.264725 4.682392 5.041992 11.461949 20 C 4.699388 4.181929 3.470505 4.539571 11.508140 21 C 5.779415 4.328932 3.756697 2.409663 9.955122 22 C 7.087361 5.392624 5.042708 1.300335 8.874980 23 C 9.194305 7.252235 7.177295 2.307994 7.766166 24 C 9.303932 7.563776 7.249464 1.377726 6.863550 25 C 10.631861 8.976234 8.576402 2.459623 5.388564 26 C 11.808862 10.034557 9.739305 3.741041 4.831526 27 C 13.044155 11.337010 10.975086 4.879663 3.508947 28 C 13.218378 11.684902 11.179539 5.072718 2.596034 29 C 12.188288 10.800513 10.192080 4.226239 3.509628 30 C 10.859828 9.426201 8.851223 2.840467 4.833159 31 C 14.580455 13.093830 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332483 14.510512 34 H 5.895695 4.210885 4.476898 4.112618 11.214889 35 H 7.432489 6.882913 6.562959 5.482139 10.940676 36 H 6.022579 4.875170 4.031636 2.566614 9.718060 37 H 10.053607 8.029470 8.069640 3.351218 7.730201 38 H 11.847464 9.944747 9.784583 4.095380 5.635196 39 H 13.955358 12.176198 11.878828 5.845195 3.487825 40 H 12.509880 11.279372 10.571304 4.860790 3.489043 41 H 10.082457 8.799895 8.125074 2.466774 5.651722 42 H 3.931611 3.305280 2.069690 4.942464 12.126532 43 H 4.146899 2.792813 2.085987 5.114038 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621683 1.516433 0.000000 15 C 4.643457 4.124100 2.680859 1.558252 0.000000 16 C 5.044076 5.059061 3.892165 2.586815 1.482898 17 C 5.750042 5.746698 4.983455 3.820584 2.455484 18 C 6.301531 5.866989 5.296093 4.364250 2.818222 19 C 5.736784 4.917228 4.478466 3.862045 2.419303 20 C 4.803533 3.856161 3.151696 2.664491 1.473073 21 C 5.478321 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176435 3.879821 2.616659 2.672786 23 C 8.507766 8.405656 6.081317 4.784640 4.870082 24 C 8.801034 8.378530 6.032532 4.829448 4.728082 25 C 10.201203 9.648699 7.309964 6.184378 5.971427 26 C 11.284958 10.869585 8.487028 7.328486 7.192473 27 C 12.578099 12.062126 9.691755 8.580194 8.371457 28 C 12.888239 12.166323 9.869888 8.845986 8.515240 29 C 11.961654 11.098199 8.886959 7.934156 7.522615 30 C 10.595877 9.793542 7.559007 6.563236 6.187789 31 C 14.288079 13.505550 11.231972 10.244191 9.878067 32 H 1.080307 3.136552 4.463511 4.877416 5.409348 33 H 3.151943 1.080351 2.873390 4.068330 4.438776 34 H 5.145196 5.494972 4.171292 2.767290 2.225221 35 H 7.367444 6.915517 6.323492 5.352824 3.797247 36 H 5.947507 4.884284 2.758835 2.182964 2.210341 37 H 9.279937 9.328789 7.024321 5.724127 5.842190 38 H 11.210747 10.982440 8.583688 7.380134 7.363751 39 H 13.430771 13.001984 10.606539 9.474512 9.311865 40 H 12.393080 11.380178 9.274785 8.418416 7.924819 41 H 9.920186 8.982564 6.848535 5.938999 5.479344 42 H 4.144653 2.665352 1.087160 2.176873 2.906559 43 H 3.899537 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731682 4.056136 3.629443 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877044 23 C 4.717544 5.571825 6.311923 6.615654 6.136516 24 C 4.830130 5.572409 6.004027 6.184094 5.776659 25 C 6.089659 6.658293 6.901680 7.105776 6.845827 26 C 7.166511 7.723438 8.080875 8.394226 8.152831 27 C 8.374495 8.828506 9.053108 9.367068 9.216979 28 C 8.649914 9.005302 9.004059 9.227830 9.162664 29 C 7.792814 8.121769 7.972673 8.082351 8.030898 30 C 6.479099 6.906867 6.853481 6.937804 6.789152 31 C 10.016981 10.301046 10.216694 10.444766 10.447318 32 H 5.567995 6.196314 6.874520 6.464356 5.641596 33 H 5.546605 6.151502 6.027412 4.908690 3.894598 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727722 37 H 5.536921 6.333494 7.163365 7.574208 7.140092 38 H 7.219606 7.850903 8.391674 8.768820 8.464144 39 H 9.239423 9.694835 9.991654 10.363357 10.213672 40 H 8.287993 8.528875 8.198602 8.225874 8.250285 41 H 5.925532 6.327891 6.123428 6.072111 5.924764 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475120 0.000000 26 C 6.098322 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405432 3.778360 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489206 5.518314 4.953762 3.764740 2.421976 30 C 5.127580 4.132145 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305185 7.330628 9.053265 9.468559 10.898857 33 H 5.003986 6.455419 8.789818 8.599757 9.773834 34 H 2.962806 3.063366 4.266267 4.680898 6.028093 35 H 4.866808 5.269601 6.682021 6.286933 6.999402 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840454 2.722211 2.734423 2.162254 39 H 8.228333 6.868850 5.067698 4.654370 3.406352 40 H 6.951776 6.156544 5.896943 4.634910 3.406481 41 H 4.471469 3.734001 4.039342 2.676203 2.146871 42 H 2.751453 4.143655 6.478291 6.199574 7.344298 43 H 3.083854 4.111744 6.089261 6.130088 7.404844 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920909 13.241758 13.624808 12.751716 11.375620 33 H 11.052183 12.175088 12.160363 11.019371 9.770313 34 H 6.958667 8.237733 8.685525 7.971912 6.641781 35 H 8.126871 8.982975 8.853401 7.840550 6.847937 36 H 6.263567 7.328282 7.311896 6.226936 4.936412 37 H 2.911907 4.245794 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603090 9.718256 9.743309 8.659591 7.392028 43 H 8.494890 9.710519 9.964013 9.061158 7.747530 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082516 5.538388 6.120258 0.000000 35 H 9.980198 7.909683 7.018542 4.186002 0.000000 36 H 8.631221 6.871826 4.861301 3.973705 5.112438 37 H 6.624400 9.746573 9.767505 4.957659 7.475120 38 H 4.586958 11.773164 11.262489 6.851196 8.501489 39 H 2.673584 14.054976 13.153433 9.021893 9.904591 40 H 2.673909 13.227828 11.204130 8.587592 8.001122 41 H 4.600791 10.747726 8.889118 6.239899 6.156545 42 H 11.051670 5.193965 2.567906 4.797550 6.237046 43 H 11.325494 4.806534 3.519912 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612571 2.250472 0.000000 39 H 8.327236 4.698241 2.460647 0.000000 40 H 6.549892 6.332844 4.958746 4.300927 0.000000 41 H 4.134304 4.786153 4.295676 4.958125 2.483391 42 H 2.487269 7.485553 8.830629 10.684841 8.928086 43 H 3.236236 6.968632 8.521862 10.577415 9.502959 41 42 43 41 H 0.000000 42 H 6.577445 0.000000 43 H 7.124303 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327632121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000015 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 775. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 775. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1877 5. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000134 -0.000000213 -0.000000947 2 9 -0.000000244 0.000001123 0.000000394 3 9 -0.000000329 0.000001411 0.000000720 4 8 0.000000002 0.000000929 -0.000000873 5 1 -0.000000097 0.000001316 -0.000001068 6 7 -0.000000422 0.000002727 -0.000000334 7 7 -0.000000248 0.000002056 -0.000000782 8 7 -0.000000289 0.000001719 -0.000000421 9 7 0.000000079 -0.000000666 0.000000008 10 7 0.000000460 -0.000003752 0.000000909 11 6 -0.000000372 0.000002705 -0.000000696 12 6 -0.000000223 0.000002125 -0.000000074 13 6 -0.000000154 0.000001166 -0.000000356 14 6 -0.000000066 0.000000881 -0.000000389 15 6 -0.000000178 0.000000845 0.000000117 16 6 -0.000000151 0.000000901 0.000000015 17 6 -0.000000236 0.000001142 0.000000511 18 6 -0.000000335 0.000000936 0.000001061 19 6 -0.000000325 0.000001244 0.000001177 20 6 -0.000000288 0.000001058 0.000000734 21 6 -0.000000038 0.000000293 -0.000000025 22 6 0.000000085 -0.000000226 -0.000000248 23 6 0.000000305 -0.000000908 -0.000000807 24 6 0.000000226 -0.000001050 -0.000000318 25 6 0.000000288 -0.000001657 -0.000000021 26 6 0.000000409 -0.000002147 -0.000000317 27 6 0.000000456 -0.000002631 -0.000000072 28 6 0.000000376 -0.000002737 0.000000476 29 6 0.000000230 -0.000002360 0.000000816 30 6 0.000000218 -0.000001805 0.000000498 31 6 0.000000467 -0.000003417 0.000000767 32 1 -0.000000356 0.000002920 -0.000000977 33 1 -0.000000360 0.000002138 0.000000251 34 1 -0.000000086 0.000000868 -0.000000383 35 1 -0.000000317 0.000000847 0.000001411 36 1 -0.000000055 0.000000188 0.000000229 37 1 0.000000327 -0.000001133 -0.000001098 38 1 0.000000448 -0.000002058 -0.000000765 39 1 0.000000529 -0.000003027 -0.000000311 40 1 0.000000222 -0.000002413 0.000001195 41 1 0.000000138 -0.000001440 0.000000736 42 1 -0.000000188 0.000001078 0.000000018 43 1 -0.000000042 0.000001029 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 RMS 0.000001121 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 0.000000053 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 119 121 197 DE= 1.14D-11 DEPred=-2.27D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00053 0.00257 0.00418 0.00659 0.00863 Eigenvalues --- 0.01123 0.01558 0.01624 0.01707 0.01762 Eigenvalues --- 0.01825 0.01919 0.01973 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02155 0.02183 0.02190 Eigenvalues --- 0.02204 0.02207 0.02255 0.02274 0.02361 Eigenvalues --- 0.02504 0.02571 0.02580 0.02624 0.02971 Eigenvalues --- 0.03165 0.03637 0.04883 0.05329 0.05708 Eigenvalues --- 0.06008 0.06158 0.06800 0.07140 0.07506 Eigenvalues --- 0.07880 0.08207 0.09176 0.10565 0.12359 Eigenvalues --- 0.12999 0.14404 0.15518 0.15858 0.15916 Eigenvalues --- 0.15977 0.15997 0.16006 0.16041 0.16100 Eigenvalues --- 0.16489 0.16988 0.18403 0.19372 0.21190 Eigenvalues --- 0.22007 0.22204 0.22879 0.23229 0.23862 Eigenvalues --- 0.24045 0.24352 0.24417 0.24820 0.24987 Eigenvalues --- 0.25385 0.25584 0.26038 0.27594 0.28694 Eigenvalues --- 0.29541 0.30747 0.31372 0.31933 0.32604 Eigenvalues --- 0.33281 0.34293 0.34413 0.34731 0.34925 Eigenvalues --- 0.35122 0.35267 0.35336 0.35366 0.35419 Eigenvalues --- 0.35453 0.35545 0.35651 0.35833 0.35986 Eigenvalues --- 0.36129 0.38300 0.39789 0.40319 0.42413 Eigenvalues --- 0.42539 0.44943 0.45661 0.46195 0.46373 Eigenvalues --- 0.47106 0.47638 0.48646 0.49001 0.50318 Eigenvalues --- 0.50746 0.51701 0.52042 0.52279 0.54446 Eigenvalues --- 0.55079 0.55803 0.57158 0.59089 0.61451 Eigenvalues --- 0.64313 0.73321 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.79351635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85409 0.14591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 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0.00000 0.00712 D92 -3.12555 -0.00000 -0.00000 -0.00000 -0.00000 -3.12555 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.506913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612549 5.315342 7.281445 2 9 0 -1.115677 7.945755 3.831409 3 9 0 3.888835 9.618390 3.864475 4 8 0 3.105120 5.629125 4.901140 5 1 0 3.257165 5.388173 3.965632 6 7 0 5.277032 7.434537 0.956548 7 7 0 4.369502 6.034454 2.467802 8 7 0 4.958073 7.079243 3.088871 9 7 0 2.047223 7.544763 8.477738 10 7 0 -0.367788 9.397664 15.460537 11 6 0 4.583823 6.294008 1.190462 12 6 0 5.490510 7.902992 2.173877 13 6 0 4.934255 7.174486 4.540262 14 6 0 3.530676 6.931666 5.060429 15 6 0 2.415905 8.011397 4.920381 16 6 0 1.057805 7.521363 4.582124 17 6 0 0.114230 8.377748 4.147413 18 6 0 0.348385 9.808750 4.259127 19 6 0 1.637475 10.186822 4.203022 20 6 0 2.661760 9.350697 4.358444 21 6 0 3.062572 7.583971 6.292789 22 6 0 2.279429 6.924836 7.358524 23 6 0 0.980561 5.534046 8.859949 24 6 0 1.311203 6.769191 9.346583 25 6 0 0.950144 7.317847 10.667412 26 6 0 0.332359 6.522243 11.641453 27 6 0 -0.010243 7.052516 12.874970 28 6 0 0.268326 8.396480 13.151342 29 6 0 0.890144 9.200395 12.190035 30 6 0 1.227063 8.659665 10.958178 31 6 0 -0.084036 8.951176 14.430536 32 1 0 4.227273 5.638202 0.409531 33 1 0 6.007542 8.813889 2.438648 34 1 0 0.825981 6.470159 4.700527 35 1 0 -0.477062 10.446069 4.570813 36 1 0 3.689903 8.376078 6.689433 37 1 0 0.405262 4.750874 9.331445 38 1 0 0.122373 5.476912 11.442716 39 1 0 -0.487528 6.433581 13.626197 40 1 0 1.104129 10.240000 12.411381 41 1 0 1.708376 9.272518 10.205459 42 1 0 5.317384 8.152140 4.821904 43 1 0 5.576987 6.395841 4.960034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124943 0.000000 3 F 5.947553 5.276736 0.000000 4 O 2.827027 4.932163 4.195608 0.000000 5 H 3.701983 5.067641 4.278314 0.977931 0.000000 6 N 7.610765 7.028009 3.892601 4.851445 4.161977 7 N 5.593663 5.966547 3.876382 2.772018 1.974454 8 N 5.646375 6.180020 2.862184 2.969949 2.553726 9 N 2.567173 5.634989 5.382719 4.192956 5.145284 10 N 9.353322 11.743253 12.354603 11.737285 12.702328 11 C 6.847359 6.495165 4.322600 4.049414 3.206575 12 C 6.915329 6.811091 2.892417 4.277677 3.810844 13 C 4.690867 6.139952 2.742674 2.421592 2.516693 14 C 3.350317 4.911972 2.962613 1.379523 1.912003 15 C 3.672699 3.696246 2.422166 2.480042 2.915573 16 C 3.529958 2.338313 3.595452 2.806036 3.125339 17 C 4.630923 1.341323 3.983327 4.131399 4.341502 18 C 5.560867 2.407732 3.567461 5.047875 5.299872 19 C 5.762693 3.569359 2.346562 4.838797 5.070185 20 C 5.092040 4.064562 1.349584 3.786976 4.026214 21 C 2.868220 4.862823 3.273879 2.399984 3.205473 22 C 1.743887 5.000956 4.696147 2.898167 3.850845 23 C 1.714327 5.957916 7.077760 4.493881 5.399865 24 C 2.543478 6.139315 6.694448 4.927459 5.886307 25 C 3.989183 7.168879 7.759405 6.383229 7.345736 26 C 4.701613 8.069695 9.094835 7.342866 8.292094 27 C 6.077726 9.154553 10.147686 8.678335 9.634433 28 C 6.764321 9.432908 10.042263 9.152677 10.117328 29 C 6.301568 8.687006 8.858997 8.413566 9.368918 30 C 4.985124 7.535843 7.637068 7.028441 7.982460 31 C 8.198000 10.696572 11.307985 10.583768 11.548716 32 H 7.359635 6.751383 5.281390 4.629671 3.694520 33 H 7.416770 7.309835 2.677521 4.962926 4.650998 34 H 2.934864 2.588974 4.471176 2.437634 2.760692 35 H 6.167525 2.684422 4.499447 6.011997 6.316091 36 H 3.746196 5.607769 3.092459 3.329522 4.066193 37 H 2.445131 6.539947 8.106525 5.261954 6.109946 38 H 4.422997 8.096909 9.421667 7.191117 8.108118 39 H 6.776183 9.930715 11.161845 9.470000 10.413554 40 H 7.129305 9.154617 9.010583 9.037028 9.975293 41 H 4.921207 7.096765 6.714321 6.584908 7.511479 42 H 5.274710 6.512139 2.259936 3.356485 3.552072 43 H 4.719448 6.961880 3.799333 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617654 6.142447 0.000000 10 N 15.687050 14.232507 13.667406 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420316 12 C 1.321707 2.198747 1.341367 7.191887 14.597570 13 C 3.609450 2.431812 1.454708 4.896507 12.341255 14 C 4.488260 2.868856 2.438500 3.775517 11.377232 15 C 4.922478 3.706749 3.268939 3.606725 10.989339 16 C 5.563652 4.201023 4.199687 4.019366 11.130709 17 C 6.142133 5.139987 5.125373 4.814773 11.369227 18 C 6.390265 5.798581 5.483515 5.080194 11.231806 19 C 5.600093 5.264705 4.682387 5.041980 11.461915 20 C 4.699384 4.181911 3.470500 4.539564 11.508120 21 C 5.779414 4.328926 3.756696 2.409663 9.955122 22 C 7.087362 5.392619 5.042708 1.300335 8.874979 23 C 9.194307 7.252233 7.177296 2.307994 7.766167 24 C 9.303933 7.563773 7.249466 1.377726 6.863550 25 C 10.631860 8.976230 8.576404 2.459623 5.388564 26 C 11.808863 10.034557 9.739309 3.741042 4.831527 27 C 13.044155 11.337008 10.975090 4.879664 3.508948 28 C 13.218376 11.684898 11.179542 5.072718 2.596034 29 C 12.188284 10.800506 10.192081 4.226239 3.509628 30 C 10.859824 9.426194 8.851224 2.840466 4.833159 31 C 14.580453 13.093826 12.552305 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572256 16.179645 33 H 2.152411 3.226342 2.129124 7.332491 14.510520 34 H 5.895699 4.210872 4.476897 4.112606 11.214864 35 H 7.432485 6.882891 6.562954 5.482121 10.940620 36 H 6.022578 4.875164 4.031635 2.566616 9.718063 37 H 10.053610 8.029468 8.069642 3.351218 7.730203 38 H 11.847469 9.944749 9.784589 4.095381 5.635196 39 H 13.955360 12.176199 11.878833 5.845196 3.487826 40 H 12.509874 11.279364 10.571304 4.860789 3.489042 41 H 10.082451 8.799885 8.125073 2.466773 5.651722 42 H 3.931610 3.305279 2.069690 4.942468 12.126542 43 H 4.146898 2.792820 2.085988 5.114049 12.434301 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621686 1.516433 0.000000 15 C 4.643446 4.124105 2.680858 1.558252 0.000000 16 C 5.044063 5.059069 3.892164 2.586815 1.482898 17 C 5.750026 5.746706 4.983454 3.820583 2.455483 18 C 6.301512 5.866996 5.296092 4.364250 2.818222 19 C 5.736765 4.917234 4.478466 3.862046 2.419303 20 C 4.803518 3.856166 3.151696 2.664491 1.473072 21 C 5.478316 4.791879 2.596580 1.470828 1.576191 22 C 6.614617 6.176439 3.879823 2.616659 2.672785 23 C 8.507765 8.405660 6.081319 4.784640 4.870080 24 C 8.801031 8.378534 6.032536 4.829449 4.728076 25 C 10.201198 9.648703 7.309970 6.184379 5.971418 26 C 11.284956 10.869590 8.487036 7.328488 7.192465 27 C 12.578096 12.062131 9.691764 8.580196 8.371447 28 C 12.888233 12.166326 9.869897 8.845987 8.515228 29 C 11.961645 11.098201 8.886967 7.934156 7.522602 30 C 10.595869 9.793543 7.559013 6.563235 6.187777 31 C 14.288072 13.505553 11.231981 10.244192 9.878054 32 H 1.080307 3.136552 4.463511 4.877412 5.409332 33 H 3.151943 1.080351 2.873390 4.068337 4.438789 34 H 5.145188 5.494980 4.171292 2.767290 2.225221 35 H 7.367424 6.915524 6.323492 5.352824 3.797247 36 H 5.947502 4.884286 2.758835 2.182964 2.210341 37 H 9.279937 9.328793 7.024322 5.724128 5.842189 38 H 11.210748 10.982447 8.583696 7.380137 7.363746 39 H 13.430769 13.001990 10.606549 9.474515 9.311856 40 H 12.393069 11.380178 9.274792 8.418415 7.924804 41 H 9.920175 8.982564 6.848539 5.938998 5.479331 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168857 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629444 2.650219 22 C 3.091376 4.136456 4.653187 4.583650 3.877042 23 C 4.717540 5.571819 6.311918 6.615651 6.136514 24 C 4.830118 5.572393 6.004011 6.184082 5.776652 25 C 6.089642 6.658268 6.901654 7.105757 6.845815 26 C 7.166494 7.723413 8.080849 8.394207 8.152820 27 C 8.374475 8.828475 9.053076 9.367045 9.216965 28 C 8.649890 9.005266 9.004021 9.227802 9.162647 29 C 7.792790 8.121734 7.972635 8.082322 8.030880 30 C 6.479077 6.906837 6.853448 6.937779 6.789136 31 C 10.016955 10.301007 10.216652 10.444734 10.447299 32 H 5.567976 6.196290 6.874492 6.464330 5.641575 33 H 5.546621 6.151522 6.027433 4.908711 3.894616 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373178 3.697769 2.727722 37 H 5.536918 6.333490 7.163361 7.574206 7.140090 38 H 7.219593 7.850882 8.391653 8.768805 8.464136 39 H 9.239403 9.694805 9.991622 10.363333 10.213659 40 H 8.287967 8.528836 8.198559 8.225841 8.250265 41 H 5.925511 6.327861 6.123396 6.072086 5.924747 42 H 4.312701 5.251538 5.268019 4.250256 2.950199 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098322 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974118 4.405432 3.778360 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621298 5.705641 4.230649 32 H 6.305178 7.330622 9.053262 9.468553 10.898849 33 H 5.003993 6.455425 8.789825 8.599765 9.773841 34 H 2.962805 3.063362 4.266262 4.680886 6.028077 35 H 4.866808 5.269598 6.682016 6.286916 6.999373 36 H 1.085497 2.131483 4.486516 3.911617 4.944740 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293346 4.840454 2.722211 2.734423 2.162254 39 H 8.228334 6.868851 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634910 3.406481 41 H 4.471467 3.733999 4.039342 2.676202 2.146871 42 H 2.751453 4.143656 6.478291 6.199577 7.344303 43 H 3.083856 4.111748 6.089266 6.130099 7.404858 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920904 13.241752 13.624797 12.751703 11.375608 33 H 11.052192 12.175097 12.160371 11.019378 9.770320 34 H 6.958651 8.237713 8.685503 7.971890 6.641761 35 H 8.126840 8.982936 8.853355 7.840504 6.847899 36 H 6.263569 7.328285 7.311899 6.226939 4.936414 37 H 2.911907 4.245795 5.282121 5.310827 4.312802 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603097 9.718264 9.743317 8.659598 7.392034 43 H 8.494907 9.710539 9.964033 9.061177 7.747545 31 32 33 34 35 31 C 0.000000 32 H 15.038344 0.000000 33 H 13.451080 4.167932 0.000000 34 H 10.082492 5.538375 6.120273 0.000000 35 H 9.980146 7.909654 7.018563 4.186002 0.000000 36 H 8.631225 6.871819 4.861306 3.973704 5.112437 37 H 6.624400 9.746572 9.767511 4.957655 7.475116 38 H 4.586958 11.773164 11.262498 6.851183 8.501464 39 H 2.673584 14.054972 13.153442 9.021874 9.904552 40 H 2.673909 13.227811 11.204136 8.587569 8.001071 41 H 4.600792 10.747711 8.889123 6.239880 6.156508 42 H 11.051679 5.193964 2.567906 4.797551 6.237048 43 H 11.325517 4.806540 3.519904 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612573 2.250472 0.000000 39 H 8.327239 4.698241 2.460647 0.000000 40 H 6.549895 6.332845 4.958746 4.300927 0.000000 41 H 4.134307 4.786153 4.295676 4.958125 2.483391 42 H 2.487269 7.485553 8.830636 10.684850 8.928093 43 H 3.236239 6.968635 8.521877 10.577435 9.502978 41 42 43 41 H 0.000000 42 H 6.577450 0.000000 43 H 7.124317 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270215 0.0637334 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7336542339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000026 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2457 2432. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000155 -0.000000176 -0.000000933 2 9 -0.000000270 0.000001124 0.000000365 3 9 -0.000000387 0.000001408 0.000000785 4 8 -0.000000041 0.000000905 -0.000000904 5 1 -0.000000065 0.000001340 -0.000000981 6 7 -0.000000369 0.000002760 -0.000000274 7 7 -0.000000165 0.000001999 -0.000000856 8 7 -0.000000202 0.000001830 -0.000000443 9 7 0.000000173 -0.000000718 0.000000014 10 7 0.000000535 -0.000003839 0.000000977 11 6 -0.000000255 0.000002519 -0.000000700 12 6 -0.000000497 0.000002276 -0.000000124 13 6 -0.000000140 0.000001169 -0.000000376 14 6 -0.000000136 0.000000852 -0.000000346 15 6 -0.000000176 0.000000891 0.000000207 16 6 -0.000000137 0.000000967 0.000000077 17 6 -0.000000192 0.000000929 0.000000464 18 6 -0.000000356 0.000001137 0.000001036 19 6 -0.000000254 0.000001072 0.000001153 20 6 -0.000000228 0.000001094 0.000000718 21 6 -0.000000031 0.000000341 -0.000000126 22 6 0.000000038 -0.000000153 -0.000000347 23 6 0.000000207 -0.000000864 -0.000000810 24 6 0.000000199 -0.000001108 -0.000000225 25 6 0.000000260 -0.000001683 -0.000000043 26 6 0.000000414 -0.000002118 -0.000000378 27 6 0.000000437 -0.000002814 -0.000000094 28 6 0.000000429 -0.000002820 0.000000420 29 6 0.000000342 -0.000002259 0.000000662 30 6 0.000000191 -0.000001812 0.000000506 31 6 0.000000360 -0.000003231 0.000000873 32 1 -0.000000306 0.000002877 -0.000000972 33 1 -0.000000414 0.000002122 0.000000260 34 1 -0.000000086 0.000000893 -0.000000397 35 1 -0.000000351 0.000000857 0.000001406 36 1 -0.000000078 0.000000169 0.000000237 37 1 0.000000334 -0.000001132 -0.000001083 38 1 0.000000435 -0.000002045 -0.000000749 39 1 0.000000538 -0.000003027 -0.000000283 40 1 0.000000233 -0.000002399 0.000001229 41 1 0.000000115 -0.000001437 0.000000765 42 1 -0.000000183 0.000001068 0.000000027 43 1 -0.000000074 0.000001035 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001121 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 0.000000065 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 119 121 198 DE= -3.46D-11 DEPred=-1.51D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00060 0.00256 0.00401 0.00665 0.00866 Eigenvalues --- 0.01131 0.01562 0.01628 0.01714 0.01774 Eigenvalues --- 0.01826 0.01921 0.01974 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02217 0.02255 0.02274 0.02366 Eigenvalues --- 0.02504 0.02574 0.02578 0.02624 0.02991 Eigenvalues --- 0.03226 0.03639 0.04892 0.05347 0.05705 Eigenvalues --- 0.05999 0.06147 0.06801 0.07132 0.07503 Eigenvalues --- 0.07881 0.08194 0.09175 0.10576 0.12400 Eigenvalues --- 0.13007 0.14402 0.15519 0.15866 0.15923 Eigenvalues --- 0.15980 0.15998 0.16006 0.16043 0.16103 Eigenvalues --- 0.16490 0.17013 0.18404 0.19392 0.21186 Eigenvalues --- 0.22007 0.22216 0.22894 0.23250 0.23867 Eigenvalues --- 0.24045 0.24352 0.24419 0.24821 0.24990 Eigenvalues --- 0.25394 0.25617 0.26050 0.27636 0.28755 Eigenvalues --- 0.29574 0.30725 0.31404 0.31976 0.32604 Eigenvalues --- 0.33292 0.34323 0.34428 0.34730 0.34926 Eigenvalues --- 0.35121 0.35275 0.35341 0.35365 0.35419 Eigenvalues --- 0.35453 0.35547 0.35644 0.35832 0.35986 Eigenvalues --- 0.36131 0.38410 0.39687 0.40317 0.42416 Eigenvalues --- 0.42538 0.44960 0.45665 0.46213 0.46374 Eigenvalues --- 0.47098 0.47751 0.48699 0.49110 0.50345 Eigenvalues --- 0.50746 0.51709 0.52061 0.52263 0.54441 Eigenvalues --- 0.55129 0.55751 0.57124 0.59116 0.61397 Eigenvalues --- 0.64313 0.72628 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.57018314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.98617399D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 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-0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12653 -0.00000 0.00000 -0.00003 -0.00003 -0.12656 D76 3.00204 -0.00000 0.00000 -0.00003 -0.00003 3.00201 D77 1.19190 -0.00000 0.00000 -0.00002 -0.00002 1.19188 D78 -1.96271 -0.00000 0.00000 -0.00003 -0.00003 -1.96273 D79 -2.74183 -0.00000 0.00000 -0.00002 -0.00002 -2.74185 D80 0.38675 -0.00000 0.00000 -0.00002 -0.00002 0.38672 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01781 0.00000 0.00000 0.00005 0.00005 -3.01776 D86 0.12468 0.00000 0.00000 0.00005 0.00005 0.12473 D87 0.13188 0.00000 0.00000 0.00005 0.00005 0.13193 D88 -3.00881 -0.00000 0.00000 0.00005 0.00005 -3.00876 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12555 0.00000 0.00000 0.00001 0.00001 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 -0.00000 0.00000 -0.00001 -0.00001 3.12912 D100 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000039 0.000004 NO Predicted change in Energy=-2.435833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612485 5.315368 7.281424 2 9 0 -1.115675 7.945768 3.831347 3 9 0 3.888840 9.618393 3.864477 4 8 0 3.105101 5.629132 4.901141 5 1 0 3.257165 5.388172 3.965639 6 7 0 5.277062 7.434519 0.956568 7 7 0 4.369538 6.034430 2.467821 8 7 0 4.958083 7.079235 3.088890 9 7 0 2.047203 7.544771 8.477737 10 7 0 -0.367719 9.397630 15.460577 11 6 0 4.583870 6.293978 1.190482 12 6 0 5.490515 7.902987 2.173895 13 6 0 4.934245 7.174487 4.540279 14 6 0 3.530659 6.931672 5.060431 15 6 0 2.415892 8.011406 4.920368 16 6 0 1.057795 7.521374 4.582094 17 6 0 0.114228 8.377760 4.147367 18 6 0 0.348384 9.808762 4.259080 19 6 0 1.637476 10.186830 4.202992 20 6 0 2.661758 9.350704 4.358430 21 6 0 3.062544 7.583983 6.292784 22 6 0 2.279393 6.924851 7.358514 23 6 0 0.980508 5.534068 8.859933 24 6 0 1.311176 6.769201 9.346578 25 6 0 0.950137 7.317849 10.667416 26 6 0 0.332400 6.522229 11.641473 27 6 0 -0.010184 7.052493 12.874999 28 6 0 0.268357 8.396464 13.151364 29 6 0 0.890129 9.200395 12.190041 30 6 0 1.227029 8.659674 10.958175 31 6 0 -0.083985 8.951150 14.430568 32 1 0 4.227343 5.638159 0.409552 33 1 0 6.007527 8.813895 2.438666 34 1 0 0.825968 6.470171 4.700495 35 1 0 -0.477065 10.446084 4.570754 36 1 0 3.689873 8.376088 6.689432 37 1 0 0.405195 4.750904 9.331423 38 1 0 0.122441 5.476891 11.442743 39 1 0 -0.487431 6.433544 13.626240 40 1 0 1.104092 10.240006 12.411381 41 1 0 1.708306 9.272539 10.205442 42 1 0 5.317372 8.152142 4.821921 43 1 0 5.576970 6.395844 4.960064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124928 0.000000 3 F 5.947549 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067648 4.278319 0.977931 0.000000 6 N 7.610763 7.028002 3.892609 4.851442 4.161974 7 N 5.593671 5.966572 3.876404 2.772023 1.974457 8 N 5.646379 6.180021 2.862192 2.969949 2.553724 9 N 2.567173 5.635027 5.382723 4.192954 5.145284 10 N 9.353321 11.743352 12.354617 11.737280 12.702328 11 C 6.847363 6.495183 4.322621 4.049415 3.206575 12 C 6.915326 6.811074 2.892413 4.277673 3.810839 13 C 4.690872 6.139951 2.742674 2.421593 2.516690 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672692 3.696247 2.422166 2.480042 2.915579 16 C 3.529947 2.338313 3.595452 2.806035 3.125346 17 C 4.630910 1.341323 3.983327 4.131399 4.341510 18 C 5.560854 2.407732 3.567461 5.047875 5.299880 19 C 5.762682 3.569358 2.346561 4.838796 5.070191 20 C 5.092033 4.064562 1.349584 3.786976 4.026220 21 C 2.868220 4.862825 3.273877 2.399984 3.205474 22 C 1.743887 5.000967 4.696146 2.898166 3.850847 23 C 1.714327 5.957932 7.077760 4.493881 5.399867 24 C 2.543478 6.139355 6.694451 4.927457 5.886308 25 C 3.989183 7.168940 7.759411 6.383226 7.345737 26 C 4.701613 8.069787 9.094843 7.342859 8.292091 27 C 6.077725 9.154654 10.147697 8.678328 9.634430 28 C 6.764320 9.432994 10.042275 9.152673 10.117328 29 C 6.301567 8.687065 8.859007 8.413566 9.368921 30 C 4.985123 7.535887 7.637076 7.028442 7.982464 31 C 8.197999 10.696666 11.307999 10.583764 11.548716 32 H 7.359640 6.751414 5.281416 4.629674 3.694522 33 H 7.416763 7.309803 2.677496 4.962920 4.650991 34 H 2.934855 2.588973 4.471176 2.437633 2.760698 35 H 6.167511 2.684422 4.499447 6.011996 6.316099 36 H 3.746198 5.607773 3.092455 3.329521 4.066193 37 H 2.445131 6.539957 8.106524 5.261956 6.109950 38 H 4.422997 8.097014 9.421673 7.191106 8.108110 39 H 6.776183 9.930832 11.161856 9.469990 10.413549 40 H 7.129304 9.154664 9.010594 9.037030 9.975298 41 H 4.921206 7.096780 6.714327 6.584912 7.511486 42 H 5.274715 6.512137 2.259933 3.356486 3.552070 43 H 4.719457 6.961880 3.799332 2.588717 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186093 6.617662 6.142444 0.000000 10 N 15.687053 14.232513 13.667398 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420327 12 C 1.321707 2.198747 1.341367 7.191880 14.597561 13 C 3.609450 2.431811 1.454707 4.896498 12.341235 14 C 4.488258 2.868864 2.438501 3.775515 11.377229 15 C 4.922479 3.706771 3.268943 3.606738 10.989364 16 C 5.563649 4.201046 4.199689 4.019392 11.130760 17 C 6.142129 5.140013 5.125375 4.814807 11.369306 18 C 6.390265 5.798609 5.483519 5.080227 11.231890 19 C 5.600095 5.264732 4.682392 5.042003 11.461975 20 C 4.699388 4.181936 3.470506 4.539577 11.508153 21 C 5.779414 4.328936 3.756698 2.409663 9.955122 22 C 7.087362 5.392628 5.042708 1.300335 8.874979 23 C 9.194306 7.252240 7.177297 2.307995 7.766165 24 C 9.303933 7.563779 7.249463 1.377726 6.863549 25 C 10.631861 8.976237 8.576400 2.459623 5.388564 26 C 11.808859 10.034556 9.739296 3.741039 4.831527 27 C 13.044153 11.337009 10.975078 4.879662 3.508947 28 C 13.218377 11.684903 11.179535 5.072718 2.596034 29 C 12.188290 10.800517 10.192081 4.226241 3.509628 30 C 10.859830 9.426206 8.851226 2.840469 4.833159 31 C 14.580455 13.093832 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572268 16.179665 33 H 2.152411 3.226342 2.129124 7.332477 14.510502 34 H 5.895693 4.210890 4.476897 4.112631 11.214912 35 H 7.432485 6.882919 6.562959 5.482159 10.940725 36 H 6.022578 4.875172 4.031636 2.566610 9.718055 37 H 10.053610 8.029476 8.069643 3.351218 7.730200 38 H 11.847459 9.944743 9.784570 4.095375 5.635197 39 H 13.955354 12.176196 11.878817 5.845193 3.487826 40 H 12.509883 11.279379 10.571309 4.860793 3.489043 41 H 10.082461 8.799903 8.125082 2.466779 5.651722 42 H 3.931611 3.305280 2.069690 4.942458 12.126520 43 H 4.146899 2.792810 2.085987 5.114030 12.434260 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621681 1.516433 0.000000 15 C 4.643461 4.124097 2.680859 1.558252 0.000000 16 C 5.044079 5.059057 3.892164 2.586815 1.482898 17 C 5.750045 5.746692 4.983454 3.820583 2.455484 18 C 6.301535 5.866983 5.296093 4.364251 2.818223 19 C 5.736789 4.917223 4.478466 3.862046 2.419303 20 C 4.803539 3.856157 3.151696 2.664491 1.473072 21 C 5.478323 4.791874 2.596580 1.470828 1.576190 22 C 6.614623 6.176434 3.879820 2.616659 2.672788 23 C 8.507771 8.405656 6.081317 4.784641 4.870083 24 C 8.801037 8.378528 6.032528 4.829447 4.728087 25 C 10.201206 9.648695 7.309957 6.184377 5.971434 26 C 11.284960 10.869576 8.487012 7.328481 7.192486 27 C 12.578101 12.062117 9.691740 8.580190 8.371471 28 C 12.888242 12.166317 9.869879 8.845984 8.515249 29 C 11.961658 11.098198 8.886958 7.934157 7.522619 30 C 10.595882 9.793542 7.559009 6.563238 6.187791 31 C 14.288082 13.505544 11.231962 10.244190 9.878077 32 H 1.080307 3.136552 4.463510 4.877419 5.409354 33 H 3.151943 1.080351 2.873390 4.068327 4.438769 34 H 5.145199 5.494968 4.171292 2.767290 2.225221 35 H 7.367448 6.915511 6.323493 5.352825 3.797247 36 H 5.947508 4.884282 2.758834 2.182964 2.210341 37 H 9.279942 9.328790 7.024323 5.724129 5.842190 38 H 11.210746 10.982427 8.583665 7.380126 7.363767 39 H 13.430772 13.001973 10.606519 9.474506 9.311882 40 H 12.393085 11.380180 9.274790 8.418419 7.924819 41 H 9.920192 8.982568 6.848546 5.939005 5.479339 42 H 4.144653 2.665352 1.087160 2.176873 2.906559 43 H 3.899535 3.168863 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091383 4.136466 4.653196 4.583654 3.877044 23 C 4.717549 5.571831 6.311928 6.615656 6.136517 24 C 4.830142 5.572426 6.004043 6.184103 5.776664 25 C 6.089677 6.658318 6.901705 7.105791 6.845834 26 C 7.166542 7.723485 8.080921 8.394256 8.152846 27 C 8.374527 8.828554 9.053157 9.367100 9.216995 28 C 8.649935 9.005335 9.004093 9.227852 9.162675 29 C 7.792822 8.121782 7.972686 8.082359 8.030902 30 C 6.479103 6.906873 6.853487 6.937807 6.789153 31 C 10.017004 10.301082 10.216731 10.444791 10.447330 32 H 5.568001 6.196321 6.874527 6.464364 5.641603 33 H 5.546597 6.151491 6.027401 4.908680 3.894590 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727721 37 H 5.536923 6.333497 7.163367 7.574207 7.140091 38 H 7.219647 7.850963 8.391732 8.768857 8.464162 39 H 9.239463 9.694895 9.991715 10.363397 10.213692 40 H 8.287994 8.528875 8.198602 8.225873 8.250285 41 H 5.925520 6.327874 6.123410 6.072097 5.924756 42 H 4.312700 5.251536 5.268019 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022163 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489208 5.518315 4.953760 3.764739 2.421976 30 C 5.127582 4.132147 3.772638 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305189 7.330632 9.053271 9.468565 10.898863 33 H 5.003982 6.455414 8.789815 8.599751 9.773826 34 H 2.962808 3.063371 4.266274 4.680911 6.028111 35 H 4.866810 5.269607 6.682027 6.286952 6.999433 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293339 4.840450 2.722215 2.734423 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951779 6.156545 5.896940 4.634909 3.406481 41 H 4.471474 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143653 6.478290 6.199568 7.344290 43 H 3.083854 4.111742 6.089261 6.130081 7.404832 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920915 13.241766 13.624815 12.751723 11.375626 33 H 11.052170 12.175074 12.160354 11.019367 9.770310 34 H 6.958699 8.237764 8.685546 7.971921 6.641786 35 H 8.126928 8.983036 8.853444 7.840567 6.847945 36 H 6.263556 7.328272 7.311891 6.226937 4.936414 37 H 2.911911 4.245796 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718238 9.743298 8.659590 7.392029 43 H 8.494864 9.710493 9.963997 9.061156 7.747531 31 32 33 34 35 31 C 0.000000 32 H 15.038363 0.000000 33 H 13.451061 4.167932 0.000000 34 H 10.082539 5.538393 6.120251 0.000000 35 H 9.980244 7.909690 7.018531 4.186002 0.000000 36 H 8.631216 6.871828 4.861296 3.973706 5.112441 37 H 6.624398 9.746580 9.767503 4.957663 7.475121 38 H 4.586959 11.773170 11.262470 6.851238 8.501560 39 H 2.673584 14.054984 13.153416 9.021933 9.904666 40 H 2.673909 13.227834 11.204129 8.587594 8.001123 41 H 4.600792 10.747732 8.889120 6.239890 6.156523 42 H 11.051659 5.193965 2.567905 4.797550 6.237047 43 H 11.325477 4.806531 3.519915 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612555 2.250484 0.000000 39 H 8.327224 4.698245 2.460648 0.000000 40 H 6.549898 6.332838 4.958746 4.300927 0.000000 41 H 4.134315 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830604 10.684818 8.928091 43 H 3.236235 6.968634 8.521824 10.577380 9.502965 41 42 43 41 H 0.000000 42 H 6.577457 0.000000 43 H 7.124319 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270197 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7321389249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000075 0.000047 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3270 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 744 631. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000135 -0.000000181 -0.000000970 2 9 -0.000000159 0.000001123 0.000000392 3 9 -0.000000235 0.000001409 0.000000703 4 8 -0.000000001 0.000000950 -0.000000884 5 1 -0.000000081 0.000001290 -0.000001086 6 7 -0.000000439 0.000002704 -0.000000265 7 7 -0.000000182 0.000002033 -0.000000743 8 7 -0.000000370 0.000001751 -0.000000427 9 7 0.000000034 -0.000000641 -0.000000033 10 7 0.000000479 -0.000003792 0.000000882 11 6 -0.000000387 0.000002633 -0.000000712 12 6 -0.000000189 0.000002166 -0.000000030 13 6 -0.000000160 0.000001176 -0.000000406 14 6 -0.000000015 0.000000847 -0.000000400 15 6 -0.000000170 0.000000898 0.000000107 16 6 -0.000000205 0.000000882 0.000000007 17 6 -0.000000307 0.000001285 0.000000485 18 6 -0.000000223 0.000000821 0.000001111 19 6 -0.000000431 0.000001206 0.000001146 20 6 -0.000000404 0.000001139 0.000000743 21 6 -0.000000065 0.000000259 0.000000015 22 6 0.000000113 -0.000000257 -0.000000205 23 6 0.000000326 -0.000000923 -0.000000781 24 6 0.000000236 -0.000001076 -0.000000370 25 6 0.000000283 -0.000001651 -0.000000002 26 6 0.000000399 -0.000002105 -0.000000301 27 6 0.000000460 -0.000002582 -0.000000082 28 6 0.000000366 -0.000002787 0.000000473 29 6 0.000000230 -0.000002391 0.000000858 30 6 0.000000228 -0.000001812 0.000000488 31 6 0.000000467 -0.000003382 0.000000788 32 1 -0.000000361 0.000002909 -0.000001005 33 1 -0.000000375 0.000002171 0.000000240 34 1 -0.000000099 0.000000808 -0.000000365 35 1 -0.000000301 0.000000849 0.000001390 36 1 -0.000000039 0.000000221 0.000000226 37 1 0.000000326 -0.000001136 -0.000001105 38 1 0.000000430 -0.000002072 -0.000000780 39 1 0.000000523 -0.000003014 -0.000000318 40 1 0.000000232 -0.000002410 0.000001209 41 1 0.000000152 -0.000001437 0.000000735 42 1 -0.000000172 0.000001099 0.000000022 43 1 -0.000000049 0.000001020 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 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 0.000000224 RMS 0.000000041 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 119 121 199 DE= 1.32D-11 DEPred=-2.44D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00255 0.00395 0.00666 0.00866 Eigenvalues --- 0.01126 0.01562 0.01628 0.01714 0.01770 Eigenvalues --- 0.01826 0.01921 0.01974 0.02038 0.02095 Eigenvalues --- 0.02114 0.02144 0.02154 0.02185 0.02195 Eigenvalues --- 0.02206 0.02216 0.02255 0.02274 0.02366 Eigenvalues --- 0.02504 0.02571 0.02576 0.02624 0.02982 Eigenvalues --- 0.03228 0.03635 0.04882 0.05344 0.05702 Eigenvalues --- 0.06001 0.06152 0.06801 0.07116 0.07502 Eigenvalues --- 0.07881 0.08196 0.09174 0.10581 0.12398 Eigenvalues --- 0.13008 0.14402 0.15516 0.15866 0.15922 Eigenvalues --- 0.15980 0.15998 0.16006 0.16043 0.16102 Eigenvalues --- 0.16490 0.17002 0.18404 0.19381 0.21182 Eigenvalues --- 0.22007 0.22216 0.22893 0.23249 0.23863 Eigenvalues --- 0.24045 0.24351 0.24413 0.24821 0.24990 Eigenvalues --- 0.25395 0.25616 0.26050 0.27627 0.28743 Eigenvalues --- 0.29571 0.30702 0.31404 0.31956 0.32603 Eigenvalues --- 0.33288 0.34301 0.34410 0.34735 0.34910 Eigenvalues --- 0.35120 0.35265 0.35336 0.35364 0.35419 Eigenvalues --- 0.35454 0.35547 0.35643 0.35830 0.35986 Eigenvalues --- 0.36128 0.38296 0.39688 0.40316 0.42417 Eigenvalues --- 0.42537 0.44867 0.45662 0.46198 0.46371 Eigenvalues --- 0.47092 0.47706 0.48679 0.49052 0.50330 Eigenvalues --- 0.50742 0.51711 0.52056 0.52245 0.54447 Eigenvalues --- 0.55113 0.55774 0.57127 0.59084 0.61385 Eigenvalues --- 0.64313 0.72436 1.30309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.43189799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.77888066D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 -0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 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A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 -0.00000 0.00000 0.00001 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0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 0.00000 0.00000 0.07751 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 0.00000 0.00001 0.00001 -0.12654 D76 3.00201 0.00000 0.00000 0.00002 0.00002 3.00203 D77 1.19188 0.00000 0.00000 0.00001 0.00001 1.19189 D78 -1.96273 0.00000 0.00000 0.00002 0.00002 -1.96272 D79 -2.74185 -0.00000 0.00000 0.00001 0.00001 -2.74184 D80 0.38672 0.00000 0.00000 0.00001 0.00001 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 -0.00001 -0.00001 -3.12684 D84 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D85 -3.01776 -0.00000 0.00000 -0.00006 -0.00006 -3.01782 D86 0.12473 -0.00000 0.00000 -0.00006 -0.00006 0.12467 D87 0.13193 -0.00000 0.00000 -0.00006 -0.00006 0.13187 D88 -3.00876 -0.00000 0.00000 -0.00006 -0.00006 -3.00882 D89 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00001 -0.00001 0.01694 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 0.00000 -0.00001 -0.00001 -3.12555 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00001 0.00001 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 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 0.000036 0.000004 NO Predicted change in Energy=-9.518529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612530 5.315352 7.281439 2 9 0 -1.115678 7.945743 3.831380 3 9 0 3.888828 9.618396 3.864475 4 8 0 3.105119 5.629129 4.901142 5 1 0 3.257175 5.388173 3.965638 6 7 0 5.277039 7.434533 0.956556 7 7 0 4.369526 6.034442 2.467814 8 7 0 4.958078 7.079245 3.088879 9 7 0 2.047214 7.544768 8.477737 10 7 0 -0.367754 9.397651 15.460555 11 6 0 4.583848 6.293993 1.190473 12 6 0 5.490504 7.902998 2.173882 13 6 0 4.934252 7.174494 4.540269 14 6 0 3.530671 6.931672 5.060430 15 6 0 2.415896 8.011400 4.920374 16 6 0 1.057800 7.521360 4.582111 17 6 0 0.114225 8.377741 4.147392 18 6 0 0.348375 9.808744 4.259103 19 6 0 1.637464 10.186820 4.203005 20 6 0 2.661751 9.350699 4.358436 21 6 0 3.062559 7.583979 6.292787 22 6 0 2.279416 6.924843 7.358520 23 6 0 0.980545 5.534053 8.859944 24 6 0 1.311193 6.769195 9.346581 25 6 0 0.950142 7.317848 10.667414 26 6 0 0.332345 6.522247 11.641449 27 6 0 -0.010248 7.052517 12.874970 28 6 0 0.268342 8.396474 13.151352 29 6 0 0.890171 9.200386 12.190051 30 6 0 1.227081 8.659660 10.958189 31 6 0 -0.084010 8.951166 14.430551 32 1 0 4.227312 5.638177 0.409544 33 1 0 6.007518 8.813906 2.438651 34 1 0 0.825979 6.470156 4.700515 35 1 0 -0.477076 10.446062 4.570782 36 1 0 3.689886 8.376089 6.689431 37 1 0 0.405246 4.750882 9.331439 38 1 0 0.122341 5.476921 11.442705 39 1 0 -0.487542 6.433583 13.626193 40 1 0 1.104172 10.239986 12.411404 41 1 0 1.708402 9.272511 10.205474 42 1 0 5.317376 8.152151 4.821910 43 1 0 5.576983 6.395853 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701985 5.067646 4.278318 0.977931 0.000000 6 N 7.610761 7.028000 3.892605 4.851441 4.161972 7 N 5.593666 5.966561 3.876397 2.772020 1.974454 8 N 5.646376 6.180019 2.862189 2.969947 2.553723 9 N 2.567173 5.635007 5.382719 4.192955 5.145284 10 N 9.353322 11.743302 12.354606 11.737282 12.702328 11 C 6.847359 6.495172 4.322613 4.049413 3.206573 12 C 6.915325 6.811077 2.892413 4.277673 3.810839 13 C 4.690869 6.139951 2.742674 2.421592 2.516691 14 C 3.350318 4.911971 2.962612 1.379523 1.912004 15 C 3.672696 3.696246 2.422166 2.480042 2.915577 16 C 3.529953 2.338313 3.595453 2.806035 3.125344 17 C 4.630918 1.341323 3.983327 4.131399 4.341508 18 C 5.560861 2.407731 3.567461 5.047874 5.299877 19 C 5.762688 3.569359 2.346562 4.838796 5.070190 20 C 5.092037 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862824 3.273877 2.399984 3.205474 22 C 1.743887 5.000961 4.696146 2.898166 3.850847 23 C 1.714327 5.957924 7.077759 4.493881 5.399867 24 C 2.543478 6.139333 6.694448 4.927459 5.886308 25 C 3.989183 7.168907 7.759406 6.383227 7.345737 26 C 4.701613 8.069714 9.094836 7.342866 8.292095 27 C 6.077726 9.154581 10.147688 8.678334 9.634433 28 C 6.764321 9.432950 10.042266 9.152675 10.117329 29 C 6.301569 8.687055 8.859000 8.413564 9.368919 30 C 4.985124 7.535888 7.637071 7.028439 7.982461 31 C 8.198000 10.696618 11.307989 10.583766 11.548716 32 H 7.359635 6.751398 5.281407 4.629671 3.694519 33 H 7.416764 7.309811 2.677504 4.962921 4.650992 34 H 2.934860 2.588974 4.471177 2.437634 2.760697 35 H 6.167520 2.684422 4.499447 6.011996 6.316096 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539954 8.106524 5.261954 6.109947 38 H 4.422997 8.096915 9.421666 7.191117 8.108118 39 H 6.776183 9.930737 11.161846 9.469999 10.413554 40 H 7.129306 9.154676 9.010587 9.037025 9.975294 41 H 4.921207 7.096817 6.714325 6.584905 7.511480 42 H 5.274713 6.512138 2.259934 3.356486 3.552070 43 H 4.719452 6.961879 3.799332 2.588715 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617659 6.142445 0.000000 10 N 15.687049 14.232509 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420320 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609449 2.431811 1.454707 4.896503 12.341245 14 C 4.488257 2.868860 2.438500 3.775516 11.377230 15 C 4.922475 3.706762 3.268940 3.606730 10.989350 16 C 5.563646 4.201036 4.199687 4.019377 11.130733 17 C 6.142126 5.140002 5.125373 4.814788 11.369265 18 C 6.390260 5.798598 5.483516 5.080208 11.231846 19 C 5.600091 5.264722 4.682390 5.041991 11.461942 20 C 4.699384 4.181927 3.470504 4.539569 11.508134 21 C 5.779413 4.328931 3.756697 2.409663 9.955121 22 C 7.087360 5.392623 5.042708 1.300335 8.874979 23 C 9.194304 7.252235 7.177296 2.307994 7.766168 24 C 9.303931 7.563776 7.249464 1.377726 6.863550 25 C 10.631859 8.976234 8.576402 2.459623 5.388565 26 C 11.808861 10.034559 9.739307 3.741042 4.831527 27 C 13.044153 11.337011 10.975088 4.879664 3.508948 28 C 13.218374 11.684901 11.179538 5.072717 2.596034 29 C 12.188283 10.800509 10.192076 4.226238 3.509628 30 C 10.859823 9.426198 8.851219 2.840465 4.833159 31 C 14.580451 13.093829 12.552301 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129125 7.332482 14.510508 34 H 5.895692 4.210882 4.476896 4.112617 11.214887 35 H 7.432481 6.882908 6.562956 5.482139 10.940671 36 H 6.022577 4.875169 4.031636 2.566614 9.718058 37 H 10.053607 8.029471 8.069641 3.351218 7.730204 38 H 11.847466 9.944751 9.784589 4.095382 5.635196 39 H 13.955357 12.176201 11.878832 5.845196 3.487826 40 H 12.509873 11.279367 10.571298 4.860788 3.489042 41 H 10.082450 8.799889 8.125067 2.466771 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126531 43 H 4.146899 2.792813 2.085987 5.114041 12.434281 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621682 1.516433 0.000000 15 C 4.643453 4.124098 2.680859 1.558252 0.000000 16 C 5.044070 5.059059 3.892164 2.586815 1.482898 17 C 5.750034 5.746694 4.983454 3.820583 2.455483 18 C 6.301523 5.866985 5.296093 4.364250 2.818222 19 C 5.736778 4.917225 4.478467 3.862046 2.419304 20 C 4.803530 3.856158 3.151697 2.664491 1.473072 21 C 5.478319 4.791875 2.596580 1.470828 1.576191 22 C 6.614619 6.176435 3.879822 2.616659 2.672786 23 C 8.507766 8.405656 6.081318 4.784641 4.870081 24 C 8.801033 8.378530 6.032533 4.829448 4.728081 25 C 10.201201 9.648698 7.309965 6.184378 5.971425 26 C 11.284958 10.869586 8.487033 7.328487 7.192469 27 C 12.578098 12.062126 9.691759 8.580195 8.371453 28 C 12.888236 12.166320 9.869888 8.845985 8.515237 29 C 11.961650 11.098194 8.886955 7.934153 7.522614 30 C 10.595873 9.793537 7.559003 6.563233 6.187789 31 C 14.288076 13.505547 11.231972 10.244191 9.878064 32 H 1.080307 3.136552 4.463511 4.877415 5.409344 33 H 3.151943 1.080351 2.873390 4.068330 4.438774 34 H 5.145192 5.494971 4.171292 2.767290 2.225221 35 H 7.367436 6.915512 6.323492 5.352824 3.797247 36 H 5.947506 4.884283 2.758835 2.182964 2.210341 37 H 9.279937 9.328789 7.024322 5.724128 5.842190 38 H 11.210749 10.982444 8.583697 7.380138 7.363747 39 H 13.430771 13.001986 10.606546 9.474514 9.311860 40 H 12.393074 11.380170 9.274778 8.418412 7.924818 41 H 9.920181 8.982556 6.848527 5.938995 5.479345 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899537 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877043 23 C 4.717544 5.571824 6.311922 6.615653 6.136515 24 C 4.830128 5.572408 6.004024 6.184091 5.776656 25 C 6.089657 6.658290 6.901676 7.105772 6.845823 26 C 7.166504 7.723428 8.080863 8.394217 8.152825 27 C 8.374489 8.828496 9.053097 9.367059 9.216972 28 C 8.649911 9.005299 9.004054 9.227825 9.162659 29 C 7.792816 8.121773 7.972676 8.082351 8.030895 30 C 6.479102 6.906873 6.853486 6.937805 6.789150 31 C 10.016978 10.301043 10.216689 10.444760 10.447312 32 H 5.567989 6.196305 6.874511 6.464349 5.641591 33 H 5.546603 6.151499 6.027409 4.908688 3.894597 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536921 6.333494 7.163365 7.574207 7.140090 38 H 7.219596 7.850886 8.391657 8.768808 8.464137 39 H 9.239414 9.694821 9.991639 10.363345 10.213664 40 H 8.287998 8.528884 8.198610 8.225876 8.250283 41 H 5.925540 6.327904 6.123442 6.072119 5.924765 42 H 4.312701 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098322 4.721933 3.022162 2.507099 1.401213 27 C 7.283525 5.974118 4.405433 3.778361 2.421994 28 C 7.450350 6.306109 5.207386 4.267535 2.792531 29 C 6.489204 5.518313 4.953763 3.764740 2.421976 30 C 5.127577 4.132144 3.772642 2.485601 1.400608 31 C 8.831382 7.726926 6.621299 5.705641 4.230650 32 H 6.305183 7.330626 9.053265 9.468558 10.898855 33 H 5.003985 6.455418 8.789818 8.599757 9.773832 34 H 2.962807 3.063366 4.266267 4.680896 6.028092 35 H 4.866810 5.269603 6.682021 6.286932 6.999400 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293348 4.840456 2.722210 2.734424 2.162254 39 H 8.228334 6.868851 5.067698 4.654370 3.406352 40 H 6.951772 6.156542 5.896945 4.634910 3.406482 41 H 4.471465 3.733998 4.039343 2.676202 2.146871 42 H 2.751454 4.143655 6.478292 6.199574 7.344298 43 H 3.083855 4.111745 6.089264 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920908 13.241757 13.624805 12.751713 11.375617 33 H 11.052185 12.175088 12.160360 11.019365 9.770307 34 H 6.958661 8.237727 8.685523 7.971915 6.641784 35 H 8.126858 8.982963 8.853397 7.840557 6.847945 36 H 6.263569 7.328283 7.311895 6.226932 4.936407 37 H 2.911906 4.245795 5.282123 5.310829 4.312804 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084234 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603095 9.718259 9.743308 8.659587 7.392023 43 H 8.494900 9.710528 9.964016 9.061156 7.747526 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451068 4.167933 0.000000 34 H 10.082514 5.538383 6.120257 0.000000 35 H 9.980193 7.909673 7.018539 4.186002 0.000000 36 H 8.631219 6.871824 4.861300 3.973705 5.112439 37 H 6.624402 9.746573 9.767505 4.957659 7.475120 38 H 4.586958 11.773165 11.262493 6.851185 8.501469 39 H 2.673585 14.054976 13.153435 9.021885 9.904573 40 H 2.673909 13.227823 11.204121 8.587597 8.001135 41 H 4.600792 10.747722 8.889109 6.239907 6.156565 42 H 11.051669 5.193965 2.567906 4.797551 6.237048 43 H 11.325498 4.806534 3.519912 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612576 2.250469 0.000000 39 H 8.327239 4.698241 2.460647 0.000000 40 H 6.549886 6.332847 4.958746 4.300927 0.000000 41 H 4.134297 4.786155 4.295676 4.958125 2.483391 42 H 2.487269 7.485553 8.830638 10.684847 8.928078 43 H 3.236237 6.968634 8.521877 10.577427 9.502952 41 42 43 41 H 0.000000 42 H 6.577436 0.000000 43 H 7.124294 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330086592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000065 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3270 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2818 1254. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000140 -0.000000253 -0.000000955 2 9 -0.000000260 0.000001129 0.000000394 3 9 -0.000000382 0.000001385 0.000000750 4 8 0.000000002 0.000000855 -0.000000924 5 1 -0.000000097 0.000001386 -0.000000941 6 7 -0.000000335 0.000002799 -0.000000403 7 7 -0.000000266 0.000002009 -0.000000810 8 7 -0.000000209 0.000001773 -0.000000431 9 7 0.000000129 -0.000000685 0.000000120 10 7 0.000000471 -0.000003769 0.000001026 11 6 -0.000000290 0.000002680 -0.000000638 12 6 -0.000000411 0.000002134 -0.000000179 13 6 -0.000000132 0.000001172 -0.000000355 14 6 -0.000000130 0.000000816 -0.000000388 15 6 -0.000000116 0.000000853 0.000000196 16 6 -0.000000179 0.000000933 0.000000058 17 6 -0.000000221 0.000000917 0.000000476 18 6 -0.000000357 0.000001190 0.000001013 19 6 -0.000000283 0.000001097 0.000001166 20 6 -0.000000211 0.000001143 0.000000723 21 6 -0.000000032 0.000000346 -0.000000109 22 6 0.000000027 -0.000000202 -0.000000332 23 6 0.000000266 -0.000000837 -0.000000808 24 6 0.000000206 -0.000001074 -0.000000268 25 6 0.000000284 -0.000001681 -0.000000059 26 6 0.000000414 -0.000002137 -0.000000388 27 6 0.000000432 -0.000002658 -0.000000022 28 6 0.000000381 -0.000002760 0.000000487 29 6 0.000000268 -0.000002299 0.000000774 30 6 0.000000199 -0.000001813 0.000000541 31 6 0.000000475 -0.000003411 0.000000616 32 1 -0.000000324 0.000002905 -0.000000945 33 1 -0.000000381 0.000002103 0.000000269 34 1 -0.000000074 0.000000912 -0.000000404 35 1 -0.000000345 0.000000832 0.000001432 36 1 -0.000000068 0.000000179 0.000000240 37 1 0.000000339 -0.000001128 -0.000001094 38 1 0.000000464 -0.000002048 -0.000000747 39 1 0.000000557 -0.000003027 -0.000000305 40 1 0.000000205 -0.000002437 0.000001196 41 1 0.000000109 -0.000001435 0.000000749 42 1 -0.000000210 0.000001071 0.000000022 43 1 -0.000000054 0.000001037 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003769 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 0.000000134 RMS 0.000000034 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 119 121 200 DE= 3.64D-11 DEPred=-9.52D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00256 0.00410 0.00666 0.00866 Eigenvalues --- 0.01154 0.01563 0.01630 0.01714 0.01791 Eigenvalues --- 0.01826 0.01922 0.01974 0.02038 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02226 0.02256 0.02274 0.02366 Eigenvalues --- 0.02504 0.02575 0.02584 0.02625 0.03025 Eigenvalues --- 0.03244 0.03643 0.04893 0.05357 0.05710 Eigenvalues --- 0.06007 0.06149 0.06801 0.07122 0.07502 Eigenvalues --- 0.07881 0.08192 0.09175 0.10585 0.12412 Eigenvalues --- 0.13010 0.14401 0.15516 0.15872 0.15934 Eigenvalues --- 0.15984 0.15999 0.16006 0.16047 0.16110 Eigenvalues --- 0.16491 0.17066 0.18405 0.19429 0.21188 Eigenvalues --- 0.22008 0.22227 0.22910 0.23242 0.23880 Eigenvalues --- 0.24044 0.24351 0.24445 0.24820 0.24990 Eigenvalues --- 0.25397 0.25654 0.26067 0.27687 0.28811 Eigenvalues --- 0.29658 0.30707 0.31479 0.32055 0.32603 Eigenvalues --- 0.33311 0.34366 0.34429 0.34735 0.34932 Eigenvalues --- 0.35122 0.35293 0.35342 0.35365 0.35421 Eigenvalues --- 0.35454 0.35554 0.35645 0.35828 0.35987 Eigenvalues --- 0.36134 0.38572 0.39599 0.40318 0.42417 Eigenvalues --- 0.42539 0.44989 0.45661 0.46193 0.46381 Eigenvalues --- 0.47067 0.47899 0.48667 0.49330 0.50409 Eigenvalues --- 0.50748 0.51754 0.52119 0.52225 0.54502 Eigenvalues --- 0.55258 0.55726 0.57094 0.59189 0.61337 Eigenvalues --- 0.64313 0.71888 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.74836886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28451 0.71549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 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0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 -0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 0.00000 -0.00001 0.00001 -0.00000 -0.12655 D76 3.00203 0.00000 -0.00001 0.00001 -0.00000 3.00203 D77 1.19189 0.00000 -0.00001 0.00001 -0.00000 1.19189 D78 -1.96272 0.00000 -0.00001 0.00001 -0.00000 -1.96272 D79 -2.74184 0.00000 -0.00001 0.00001 -0.00000 -2.74184 D80 0.38674 0.00000 -0.00001 0.00001 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12684 -0.00000 0.00000 0.00000 0.00001 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D85 -3.01782 0.00000 0.00004 -0.00000 0.00004 -3.01778 D86 0.12467 0.00000 0.00004 0.00000 0.00004 0.12471 D87 0.13187 0.00000 0.00005 0.00000 0.00005 0.13192 D88 -3.00882 0.00000 0.00004 0.00000 0.00005 -3.00878 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00000 0.00000 0.00001 0.01695 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12555 0.00000 0.00001 0.00000 0.00001 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.642699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612512 5.315356 7.281433 2 9 0 -1.115675 7.945763 3.831374 3 9 0 3.888839 9.618392 3.864478 4 8 0 3.105110 5.629128 4.901140 5 1 0 3.257163 5.388173 3.965635 6 7 0 5.277049 7.434528 0.956560 7 7 0 4.369519 6.034443 2.467812 8 7 0 4.958078 7.079238 3.088882 9 7 0 2.047211 7.544767 8.477737 10 7 0 -0.367749 9.397647 15.460559 11 6 0 4.583847 6.293994 1.190473 12 6 0 5.490515 7.902988 2.173888 13 6 0 4.934250 7.174485 4.540272 14 6 0 3.530667 6.931668 5.060430 15 6 0 2.415898 8.011401 4.920374 16 6 0 1.057800 7.521369 4.582107 17 6 0 0.114230 8.377755 4.147387 18 6 0 0.348386 9.808757 4.259101 19 6 0 1.637477 10.186826 4.203006 20 6 0 2.661760 9.350701 4.358438 21 6 0 3.062556 7.583976 6.292786 22 6 0 2.279409 6.924843 7.358518 23 6 0 0.980530 5.534058 8.859940 24 6 0 1.311187 6.769196 9.346580 25 6 0 0.950140 7.317848 10.667414 26 6 0 0.332386 6.522234 11.641466 27 6 0 -0.010206 7.052502 12.874988 28 6 0 0.268343 8.396471 13.151354 29 6 0 0.890131 9.200396 12.190036 30 6 0 1.227039 8.659671 10.958174 31 6 0 -0.084007 8.951162 14.430554 32 1 0 4.227308 5.638183 0.409542 33 1 0 6.007538 8.813890 2.438660 34 1 0 0.825974 6.470166 4.700509 35 1 0 -0.477062 10.446078 4.570780 36 1 0 3.689887 8.376082 6.689433 37 1 0 0.405222 4.750891 9.331432 38 1 0 0.122419 5.476898 11.442734 39 1 0 -0.487465 6.433558 13.626224 40 1 0 1.104100 10.240005 12.411377 41 1 0 1.708328 9.272532 10.205446 42 1 0 5.317378 8.152139 4.821915 43 1 0 5.576977 6.395841 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892605 4.851444 4.161976 7 N 5.593667 5.966557 3.876392 2.772020 1.974455 8 N 5.646377 6.180019 2.862188 2.969948 2.553725 9 N 2.567173 5.635011 5.382720 4.192955 5.145284 10 N 9.353322 11.743309 12.354609 11.737282 12.702328 11 C 6.847361 6.495171 4.322610 4.049415 3.206575 12 C 6.915328 6.811082 2.892416 4.277675 3.810842 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962613 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480043 2.915576 16 C 3.529951 2.338312 3.595452 2.806035 3.125342 17 C 4.630915 1.341323 3.983327 4.131399 4.341505 18 C 5.560859 2.407732 3.567461 5.047875 5.299875 19 C 5.762686 3.569359 2.346561 4.838797 5.070188 20 C 5.092036 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000962 4.696146 2.898166 3.850846 23 C 1.714327 5.957925 7.077760 4.493882 5.399867 24 C 2.543478 6.139338 6.694449 4.927459 5.886307 25 C 3.989183 7.168913 7.759407 6.383227 7.345737 26 C 4.701613 8.069750 9.094839 7.342862 8.292092 27 C 6.077726 9.154613 10.147691 8.678331 9.634431 28 C 6.764320 9.432957 10.042268 9.152675 10.117328 29 C 6.301568 8.687036 8.859001 8.413566 9.368920 30 C 4.985123 7.535864 7.637071 7.028442 7.982462 31 C 8.197999 10.696625 11.307991 10.583766 11.548716 32 H 7.359637 6.751394 5.281402 4.629673 3.694521 33 H 7.416767 7.309819 2.677511 4.962923 4.650995 34 H 2.934859 2.588973 4.471177 2.437634 2.760694 35 H 6.167517 2.684422 4.499447 6.011997 6.316094 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.096974 9.421670 7.191111 8.108114 39 H 6.776183 9.930786 11.161850 9.469995 10.413552 40 H 7.129305 9.154639 9.010587 9.037029 9.975296 41 H 4.921206 7.096767 6.714322 6.584910 7.511482 42 H 5.274713 6.512137 2.259934 3.356486 3.552071 43 H 4.719454 6.961880 3.799332 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142445 0.000000 10 N 15.687051 14.232509 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597564 13 C 3.609449 2.431812 1.454707 4.896502 12.341244 14 C 4.488259 2.868859 2.438500 3.775516 11.377230 15 C 4.922478 3.706758 3.268940 3.606732 10.989352 16 C 5.563650 4.201032 4.199687 4.019380 11.130738 17 C 6.142130 5.139997 5.125373 4.814792 11.369271 18 C 6.390264 5.798593 5.483516 5.080212 11.231852 19 C 5.600094 5.264717 4.682389 5.041993 11.461947 20 C 4.699386 4.181922 3.470503 4.539570 11.508137 21 C 5.779414 4.328930 3.756697 2.409663 9.955121 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194307 7.252236 7.177297 2.307994 7.766166 24 C 9.303933 7.563776 7.249464 1.377726 6.863550 25 C 10.631860 8.976233 8.576401 2.459623 5.388564 26 C 11.808861 10.034556 9.739301 3.741040 4.831527 27 C 13.044153 11.337008 10.975083 4.879662 3.508948 28 C 13.218376 11.684900 11.179538 5.072717 2.596034 29 C 12.188286 10.800511 10.192081 4.226240 3.509628 30 C 10.859827 9.426200 8.851225 2.840468 4.833159 31 C 14.580453 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179655 33 H 2.152411 3.226342 2.129124 7.332483 14.510510 34 H 5.895695 4.210879 4.476896 4.112620 11.214891 35 H 7.432484 6.882902 6.562955 5.482142 10.940678 36 H 6.022578 4.875167 4.031635 2.566613 9.718058 37 H 10.053611 8.029473 8.069643 3.351218 7.730201 38 H 11.847463 9.944744 9.784577 4.095377 5.635197 39 H 13.955356 12.176196 11.878823 5.845194 3.487826 40 H 12.509878 11.279371 10.571307 4.860791 3.489042 41 H 10.082456 8.799893 8.125078 2.466777 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126529 43 H 4.146898 2.792815 2.085987 5.114039 12.434278 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643452 4.124101 2.680858 1.558252 0.000000 16 C 5.044069 5.059063 3.892164 2.586815 1.482898 17 C 5.750033 5.746699 4.983454 3.820583 2.455484 18 C 6.301521 5.866990 5.296092 4.364250 2.818222 19 C 5.736776 4.917229 4.478466 3.862046 2.419304 20 C 4.803527 3.856162 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176436 3.879822 2.616659 2.672787 23 C 8.507768 8.405658 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032532 4.829448 4.728082 25 C 10.201202 9.648699 7.309963 6.184378 5.971427 26 C 11.284957 10.869582 8.487022 7.328484 7.192477 27 C 12.578098 12.062123 9.691750 8.580192 8.371461 28 C 12.888237 12.166321 9.869887 8.845985 8.515240 29 C 11.961651 11.098199 8.886963 7.934156 7.522610 30 C 10.595875 9.793542 7.559011 6.563237 6.187784 31 C 14.288077 13.505548 11.231970 10.244191 9.878067 32 H 1.080307 3.136551 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145192 5.494974 4.171292 2.767290 2.225221 35 H 7.367433 6.915517 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758834 2.182964 2.210341 37 H 9.279940 9.328792 7.024323 5.724129 5.842190 38 H 11.210747 10.982435 8.583677 7.380130 7.363759 39 H 13.430770 13.001980 10.606531 9.474510 9.311871 40 H 12.393076 11.380179 9.274792 8.418417 7.924811 41 H 9.920182 8.982567 6.848544 5.939002 5.479333 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136462 4.653192 4.583652 3.877043 23 C 4.717545 5.571826 6.311923 6.615653 6.136515 24 C 4.830131 5.572412 6.004028 6.184093 5.776658 25 C 6.089661 6.658296 6.901682 7.105775 6.845825 26 C 7.166523 7.723456 8.080891 8.394235 8.152835 27 C 8.374506 8.828522 9.053123 9.367076 9.216982 28 C 8.649915 9.005305 9.004061 9.227829 9.162662 29 C 7.792806 8.121758 7.972660 8.082340 8.030890 30 C 6.479090 6.906854 6.853466 6.937792 6.789143 31 C 10.016982 10.301049 10.216696 10.444764 10.447315 32 H 5.567986 6.196302 6.874506 6.464345 5.641587 33 H 5.546610 6.151507 6.027418 4.908697 3.894604 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727721 37 H 5.536921 6.333493 7.163363 7.574206 7.140090 38 H 7.219627 7.850932 8.391701 8.768836 8.464152 39 H 9.239439 9.694859 9.991677 10.363370 10.213678 40 H 8.287980 8.528854 8.198578 8.225854 8.250273 41 H 5.925512 6.327862 6.123397 6.072086 5.924749 42 H 4.312700 5.251537 5.268019 4.250255 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267535 2.792531 29 C 6.489206 5.518315 4.953761 3.764740 2.421976 30 C 5.127580 4.132146 3.772639 2.485601 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305183 7.330627 9.053267 9.468559 10.898856 33 H 5.003988 6.455420 8.789820 8.599758 9.773833 34 H 2.962807 3.063367 4.266269 4.680900 6.028096 35 H 4.866809 5.269603 6.682021 6.286936 6.999406 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293342 4.840451 2.722214 2.734423 2.162253 39 H 8.228331 6.868849 5.067699 4.654370 3.406352 40 H 6.951777 6.156544 5.896941 4.634909 3.406481 41 H 4.471471 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199572 7.344296 43 H 3.083855 4.111745 6.089264 6.130090 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920910 13.241759 13.624806 12.751712 11.375616 33 H 11.052180 12.175084 12.160362 11.019373 9.770315 34 H 6.958680 8.237744 8.685527 7.971906 6.641774 35 H 8.126891 8.982994 8.853404 7.840536 6.847920 36 H 6.263561 7.328277 7.311894 6.226938 4.936415 37 H 2.911910 4.245796 5.282120 5.310824 4.312799 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603082 9.718248 9.743306 8.659594 7.392032 43 H 8.494882 9.710512 9.964013 9.061167 7.747540 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082519 5.538381 6.120262 0.000000 35 H 9.980201 7.909668 7.018548 4.186002 0.000000 36 H 8.631219 6.871823 4.861301 3.973705 5.112439 37 H 6.624399 9.746576 9.767508 4.957659 7.475118 38 H 4.586959 11.773167 11.262482 6.851217 8.501523 39 H 2.673584 14.054978 13.153427 9.021910 9.904620 40 H 2.673909 13.227821 11.204133 8.587581 8.001094 41 H 4.600792 10.747720 8.889123 6.239882 6.156509 42 H 11.051667 5.193964 2.567905 4.797550 6.237047 43 H 11.325495 4.806536 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612562 2.250480 0.000000 39 H 8.327229 4.698245 2.460648 0.000000 40 H 6.549897 6.332841 4.958746 4.300927 0.000000 41 H 4.134313 4.786148 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830615 10.684830 8.928093 43 H 3.236237 6.968636 8.521845 10.577403 9.502973 41 42 43 41 H 0.000000 42 H 6.577456 0.000000 43 H 7.124322 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328981896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000035 0.000025 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3248 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1775 1312. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000212 -0.000000101 -0.000000869 2 9 -0.000000250 0.000001124 0.000000380 3 9 -0.000000334 0.000001424 0.000000755 4 8 -0.000000049 0.000000925 -0.000000919 5 1 -0.000000077 0.000001310 -0.000001010 6 7 -0.000000431 0.000002715 -0.000000364 7 7 -0.000000170 0.000002128 -0.000000824 8 7 -0.000000223 0.000001721 -0.000000402 9 7 0.000000237 -0.000000635 -0.000000254 10 7 0.000000486 -0.000003805 0.000000962 11 6 -0.000000344 0.000002526 -0.000000724 12 6 -0.000000381 0.000002244 -0.000000008 13 6 -0.000000132 0.000001168 -0.000000387 14 6 -0.000000072 0.000000970 -0.000000311 15 6 -0.000000205 0.000000808 0.000000139 16 6 -0.000000117 0.000000968 0.000000049 17 6 -0.000000203 0.000001080 0.000000484 18 6 -0.000000440 0.000000965 0.000001099 19 6 -0.000000346 0.000001255 0.000001107 20 6 -0.000000199 0.000000953 0.000000780 21 6 -0.000000070 0.000000285 -0.000000030 22 6 0.000000075 -0.000000122 -0.000000294 23 6 0.000000203 -0.000001063 -0.000000848 24 6 0.000000189 -0.000001142 -0.000000297 25 6 0.000000269 -0.000001680 0.000000004 26 6 0.000000258 -0.000002206 -0.000000161 27 6 0.000000463 -0.000002433 -0.000000044 28 6 0.000000349 -0.000002736 0.000000610 29 6 0.000000188 -0.000002465 0.000000998 30 6 0.000000291 -0.000001597 0.000000599 31 6 0.000000544 -0.000003482 0.000000370 32 1 -0.000000337 0.000002894 -0.000000988 33 1 -0.000000365 0.000002154 0.000000259 34 1 -0.000000082 0.000000910 -0.000000388 35 1 -0.000000296 0.000000837 0.000001393 36 1 -0.000000087 0.000000150 0.000000203 37 1 0.000000324 -0.000001149 -0.000001063 38 1 0.000000406 -0.000002062 -0.000000803 39 1 0.000000517 -0.000003019 -0.000000383 40 1 0.000000274 -0.000002459 0.000001174 41 1 0.000000180 -0.000001449 0.000000732 42 1 -0.000000178 0.000001047 0.000000021 43 1 -0.000000077 0.000001044 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003805 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 0.000000393 RMS 0.000000065 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 119 121 201 DE= -2.50D-11 DEPred=-1.64D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00042 0.00254 0.00389 0.00663 0.00866 Eigenvalues --- 0.01089 0.01561 0.01626 0.01706 0.01747 Eigenvalues --- 0.01826 0.01920 0.01974 0.02038 0.02096 Eigenvalues --- 0.02114 0.02144 0.02151 0.02177 0.02191 Eigenvalues --- 0.02206 0.02207 0.02255 0.02273 0.02364 Eigenvalues --- 0.02505 0.02559 0.02577 0.02624 0.02940 Eigenvalues --- 0.03210 0.03635 0.04847 0.05311 0.05694 Eigenvalues --- 0.05994 0.06160 0.06801 0.07084 0.07502 Eigenvalues --- 0.07881 0.08190 0.09168 0.10559 0.12325 Eigenvalues --- 0.13006 0.14412 0.15508 0.15861 0.15914 Eigenvalues --- 0.15978 0.15998 0.16006 0.16044 0.16096 Eigenvalues --- 0.16490 0.16951 0.18404 0.19293 0.21177 Eigenvalues --- 0.22008 0.22202 0.22878 0.23249 0.23850 Eigenvalues --- 0.24044 0.24350 0.24389 0.24820 0.24989 Eigenvalues --- 0.25385 0.25559 0.26025 0.27558 0.28666 Eigenvalues --- 0.29493 0.30660 0.31280 0.31878 0.32603 Eigenvalues --- 0.33255 0.34121 0.34395 0.34736 0.34865 Eigenvalues --- 0.35118 0.35221 0.35329 0.35363 0.35419 Eigenvalues --- 0.35454 0.35544 0.35639 0.35830 0.35986 Eigenvalues --- 0.36122 0.37843 0.39823 0.40346 0.42441 Eigenvalues --- 0.42542 0.44636 0.45660 0.46164 0.46368 Eigenvalues --- 0.47112 0.47472 0.48588 0.48905 0.50297 Eigenvalues --- 0.50764 0.51729 0.52034 0.52248 0.54593 Eigenvalues --- 0.55049 0.55857 0.57175 0.58988 0.61467 Eigenvalues --- 0.64314 0.72687 1.30380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.14862717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32122 0.67878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 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0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 -0.00000 0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 -0.00000 0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 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0.00000 -0.00000 0.01694 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12555 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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=-2.799326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612527 5.315352 7.281438 2 9 0 -1.115677 7.945748 3.831383 3 9 0 3.888832 9.618394 3.864476 4 8 0 3.105117 5.629128 4.901141 5 1 0 3.257170 5.388173 3.965636 6 7 0 5.277041 7.434534 0.956556 7 7 0 4.369521 6.034445 2.467811 8 7 0 4.958077 7.079244 3.088879 9 7 0 2.047215 7.544766 8.477738 10 7 0 -0.367756 9.397652 15.460553 11 6 0 4.583845 6.293997 1.190471 12 6 0 5.490508 7.902995 2.173883 13 6 0 4.934252 7.174491 4.540269 14 6 0 3.530671 6.931669 5.060430 15 6 0 2.415898 8.011399 4.920375 16 6 0 1.057801 7.521362 4.582112 17 6 0 0.114227 8.377745 4.147394 18 6 0 0.348378 9.808747 4.259106 19 6 0 1.637468 10.186821 4.203008 20 6 0 2.661754 9.350699 4.358438 21 6 0 3.062560 7.583976 6.292787 22 6 0 2.279416 6.924842 7.358520 23 6 0 0.980542 5.534054 8.859944 24 6 0 1.311193 6.769195 9.346581 25 6 0 0.950142 7.317848 10.667414 26 6 0 0.332357 6.522244 11.641454 27 6 0 -0.010237 7.052514 12.874975 28 6 0 0.268340 8.396475 13.151351 29 6 0 0.890158 9.200390 12.190045 30 6 0 1.227069 8.659663 10.958184 31 6 0 -0.084012 8.951167 14.430549 32 1 0 4.227307 5.638184 0.409541 33 1 0 6.007527 8.813900 2.438654 34 1 0 0.825978 6.470158 4.700515 35 1 0 -0.477071 10.446066 4.570786 36 1 0 3.689889 8.376085 6.689432 37 1 0 0.405240 4.750884 9.331438 38 1 0 0.122365 5.476914 11.442714 39 1 0 -0.487521 6.433577 13.626202 40 1 0 1.104149 10.239993 12.411394 41 1 0 1.708381 9.272517 10.205464 42 1 0 5.317377 8.152147 4.821910 43 1 0 5.576983 6.395849 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067644 4.278317 0.977931 0.000000 6 N 7.610764 7.028003 3.892604 4.851443 4.161975 7 N 5.593668 5.966558 3.876393 2.772020 1.974455 8 N 5.646377 6.180019 2.862188 2.969948 2.553724 9 N 2.567173 5.635006 5.382720 4.192955 5.145284 10 N 9.353322 11.743297 12.354606 11.737283 12.702328 11 C 6.847361 6.495171 4.322610 4.049415 3.206575 12 C 6.915327 6.811081 2.892415 4.277675 3.810841 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962613 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915576 16 C 3.529952 2.338313 3.595452 2.806035 3.125342 17 C 4.630916 1.341323 3.983327 4.131399 4.341505 18 C 5.560860 2.407732 3.567461 5.047875 5.299875 19 C 5.762687 3.569359 2.346561 4.838797 5.070188 20 C 5.092036 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000960 4.696146 2.898167 3.850846 23 C 1.714327 5.957921 7.077760 4.493882 5.399867 24 C 2.543478 6.139331 6.694448 4.927459 5.886308 25 C 3.989183 7.168904 7.759406 6.383228 7.345737 26 C 4.701613 8.069720 9.094836 7.342866 8.292095 27 C 6.077726 9.154585 10.147688 8.678334 9.634433 28 C 6.764321 9.432946 10.042266 9.152676 10.117329 29 C 6.301568 8.687044 8.858999 8.413565 9.368919 30 C 4.985124 7.535876 7.637070 7.028441 7.982461 31 C 8.198000 10.696613 11.307988 10.583767 11.548716 32 H 7.359638 6.751395 5.281403 4.629673 3.694521 33 H 7.416767 7.309817 2.677508 4.962923 4.650994 34 H 2.934859 2.588973 4.471177 2.437634 2.760694 35 H 6.167518 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539950 8.106524 5.261955 6.109948 38 H 4.422997 8.096928 9.421667 7.191116 8.108118 39 H 6.776183 9.930746 11.161846 9.469998 10.413554 40 H 7.129305 9.154659 9.010586 9.037027 9.975294 41 H 4.921207 7.096797 6.714323 6.584907 7.511480 42 H 5.274713 6.512137 2.259935 3.356486 3.552071 43 H 4.719454 6.961880 3.799332 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142445 0.000000 10 N 15.687049 14.232509 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420320 12 C 1.321707 2.198747 1.341367 7.191883 14.597564 13 C 3.609450 2.431812 1.454707 4.896504 12.341246 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922477 3.706759 3.268940 3.606730 10.989349 16 C 5.563648 4.201033 4.199687 4.019377 11.130731 17 C 6.142129 5.139998 5.125373 4.814787 11.369261 18 C 6.390262 5.798594 5.483516 5.080208 11.231841 19 C 5.600092 5.264718 4.682389 5.041990 11.461938 20 C 4.699385 4.181923 3.470503 4.539568 11.508132 21 C 5.779414 4.328930 3.756697 2.409663 9.955121 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177297 2.307994 7.766167 24 C 9.303932 7.563776 7.249465 1.377726 6.863550 25 C 10.631860 8.976234 8.576402 2.459623 5.388564 26 C 11.808862 10.034559 9.739306 3.741041 4.831527 27 C 13.044154 11.337011 10.975087 4.879663 3.508947 28 C 13.218375 11.684901 11.179539 5.072717 2.596034 29 C 12.188284 10.800510 10.192078 4.226239 3.509628 30 C 10.859824 9.426198 8.851221 2.840466 4.833159 31 C 14.580452 13.093829 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332483 14.510509 34 H 5.895694 4.210880 4.476896 4.112617 11.214886 35 H 7.432483 6.882903 6.562955 5.482138 10.940665 36 H 6.022577 4.875168 4.031635 2.566613 9.718058 37 H 10.053610 8.029472 8.069642 3.351218 7.730203 38 H 11.847467 9.944751 9.784587 4.095381 5.635196 39 H 13.955358 12.176200 11.878830 5.845195 3.487826 40 H 12.509874 11.279368 10.571301 4.860789 3.489042 41 H 10.082452 8.799890 8.125070 2.466773 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126531 43 H 4.146899 2.792815 2.085987 5.114042 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621683 1.516433 0.000000 15 C 4.643452 4.124100 2.680858 1.558252 0.000000 16 C 5.044069 5.059061 3.892164 2.586815 1.482898 17 C 5.750033 5.746697 4.983454 3.820583 2.455484 18 C 6.301521 5.866988 5.296093 4.364250 2.818222 19 C 5.736776 4.917227 4.478466 3.862046 2.419303 20 C 4.803527 3.856160 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176436 3.879822 2.616659 2.672786 23 C 8.507768 8.405658 6.081319 4.784641 4.870081 24 C 8.801034 8.378531 6.032533 4.829448 4.728080 25 C 10.201202 9.648699 7.309965 6.184378 5.971424 26 C 11.284959 10.869586 8.487031 7.328487 7.192470 27 C 12.578098 12.062126 9.691758 8.580195 8.371454 28 C 12.888236 12.166321 9.869889 8.845985 8.515236 29 C 11.961650 11.098196 8.886959 7.934154 7.522611 30 C 10.595873 9.793539 7.559006 6.563234 6.187786 31 C 14.288076 13.505547 11.231972 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438778 34 H 5.145192 5.494973 4.171292 2.767290 2.225221 35 H 7.367433 6.915516 6.323492 5.352824 3.797247 36 H 5.947505 4.884283 2.758835 2.182964 2.210341 37 H 9.279939 9.328791 7.024323 5.724128 5.842189 38 H 11.210750 10.982443 8.583692 7.380136 7.363750 39 H 13.430772 13.001985 10.606543 9.474513 9.311862 40 H 12.393074 11.380173 9.274783 8.418413 7.924814 41 H 9.920180 8.982559 6.848533 5.938997 5.479340 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136460 4.653191 4.583652 3.877042 23 C 4.717543 5.571823 6.311920 6.615651 6.136514 24 C 4.830128 5.572406 6.004023 6.184090 5.776656 25 C 6.089656 6.658288 6.901674 7.105770 6.845822 26 C 7.166507 7.723433 8.080868 8.394219 8.152826 27 C 8.374491 8.828500 9.053100 9.367060 9.216973 28 C 8.649909 9.005296 9.004051 9.227821 9.162657 29 C 7.792810 8.121764 7.972666 8.082343 8.030891 30 C 6.479095 6.906863 6.853476 6.937797 6.789146 31 C 10.016976 10.301039 10.216685 10.444756 10.447310 32 H 5.567987 6.196303 6.874507 6.464346 5.641588 33 H 5.546608 6.151505 6.027415 4.908694 3.894601 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727721 37 H 5.536920 6.333492 7.163362 7.574205 7.140089 38 H 7.219603 7.850897 8.391667 8.768814 8.464140 39 H 9.239419 9.694828 9.991645 10.363348 10.213666 40 H 8.287989 8.528870 8.198595 8.225865 8.250278 41 H 5.925529 6.327888 6.123424 6.072105 5.924757 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098322 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974118 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489204 5.518314 4.953763 3.764740 2.421976 30 C 5.127578 4.132145 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230649 32 H 6.305183 7.330627 9.053267 9.468559 10.898856 33 H 5.003987 6.455420 8.789820 8.599758 9.773833 34 H 2.962807 3.063366 4.266267 4.680896 6.028091 35 H 4.866809 5.269602 6.682018 6.286930 6.999397 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293346 4.840454 2.722211 2.734424 2.162254 39 H 8.228333 6.868851 5.067698 4.654370 3.406352 40 H 6.951773 6.156542 5.896944 4.634909 3.406481 41 H 4.471467 3.733999 4.039342 2.676202 2.146871 42 H 2.751453 4.143655 6.478292 6.199574 7.344298 43 H 3.083856 4.111746 6.089266 6.130093 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241758 13.624805 12.751712 11.375616 33 H 11.052184 12.175088 12.160361 11.019368 9.770310 34 H 6.958665 8.237730 8.685522 7.971910 6.641779 35 H 8.126863 8.982966 8.853392 7.840544 6.847932 36 H 6.263567 7.328282 7.311895 6.226934 4.936410 37 H 2.911908 4.245795 5.282122 5.310827 4.312802 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603092 9.718257 9.743308 8.659589 7.392026 43 H 8.494897 9.710526 9.964018 9.061162 7.747533 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451069 4.167932 0.000000 34 H 10.082513 5.538382 6.120261 0.000000 35 H 9.980188 7.909669 7.018545 4.186002 0.000000 36 H 8.631219 6.871823 4.861301 3.973705 5.112439 37 H 6.624401 9.746576 9.767507 4.957658 7.475117 38 H 4.586958 11.773167 11.262491 6.851194 8.501481 39 H 2.673584 14.054977 13.153434 9.021891 9.904581 40 H 2.673909 13.227821 11.204125 8.587590 8.001116 41 H 4.600791 10.747720 8.889113 6.239898 6.156543 42 H 11.051669 5.193965 2.567905 4.797550 6.237047 43 H 11.325500 4.806536 3.519910 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612572 2.250473 0.000000 39 H 8.327236 4.698242 2.460647 0.000000 40 H 6.549890 6.332845 4.958746 4.300927 0.000000 41 H 4.134301 4.786153 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830632 10.684843 8.928083 43 H 3.236237 6.968636 8.521870 10.577423 9.502961 41 42 43 41 H 0.000000 42 H 6.577442 0.000000 43 H 7.124304 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330633619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000027 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2677 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1225 350. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000152 -0.000000220 -0.000000959 2 9 -0.000000257 0.000001131 0.000000366 3 9 -0.000000349 0.000001385 0.000000766 4 8 -0.000000029 0.000000870 -0.000000952 5 1 -0.000000089 0.000001334 -0.000000949 6 7 -0.000000382 0.000002751 -0.000000201 7 7 -0.000000288 0.000001946 -0.000000848 8 7 -0.000000179 0.000001887 -0.000000427 9 7 0.000000048 -0.000000657 0.000000105 10 7 0.000000472 -0.000003773 0.000001003 11 6 -0.000000318 0.000002573 -0.000000733 12 6 -0.000000336 0.000002246 -0.000000169 13 6 -0.000000123 0.000001167 -0.000000338 14 6 -0.000000093 0.000000878 -0.000000395 15 6 -0.000000181 0.000000884 0.000000176 16 6 -0.000000127 0.000000941 0.000000063 17 6 -0.000000248 0.000000962 0.000000487 18 6 -0.000000255 0.000001152 0.000001091 19 6 -0.000000256 0.000001009 0.000001152 20 6 -0.000000340 0.000001197 0.000000662 21 6 -0.000000038 0.000000328 -0.000000108 22 6 0.000000091 -0.000000225 -0.000000336 23 6 0.000000254 -0.000000835 -0.000000778 24 6 0.000000227 -0.000001097 -0.000000246 25 6 0.000000291 -0.000001687 -0.000000078 26 6 0.000000434 -0.000002130 -0.000000391 27 6 0.000000438 -0.000002736 -0.000000054 28 6 0.000000380 -0.000002753 0.000000505 29 6 0.000000294 -0.000002288 0.000000711 30 6 0.000000194 -0.000001824 0.000000516 31 6 0.000000459 -0.000003382 0.000000692 32 1 -0.000000352 0.000002904 -0.000000959 33 1 -0.000000389 0.000002095 0.000000266 34 1 -0.000000092 0.000000868 -0.000000390 35 1 -0.000000363 0.000000857 0.000001414 36 1 -0.000000056 0.000000184 0.000000238 37 1 0.000000338 -0.000001130 -0.000001099 38 1 0.000000451 -0.000002050 -0.000000741 39 1 0.000000546 -0.000003036 -0.000000301 40 1 0.000000213 -0.000002405 0.000001202 41 1 0.000000109 -0.000001432 0.000000767 42 1 -0.000000174 0.000001078 0.000000020 43 1 -0.000000077 0.000001032 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003773 RMS 0.000001121 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 0.000000031 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 119 121 202 DE= -1.05D-11 DEPred=-2.80D-11 R= 3.74D-01 Trust test= 3.74D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00067 0.00256 0.00414 0.00667 0.00866 Eigenvalues --- 0.01151 0.01562 0.01630 0.01713 0.01784 Eigenvalues --- 0.01826 0.01922 0.01974 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02221 0.02256 0.02274 0.02366 Eigenvalues --- 0.02505 0.02576 0.02581 0.02625 0.03013 Eigenvalues --- 0.03233 0.03641 0.04886 0.05350 0.05709 Eigenvalues --- 0.06010 0.06152 0.06801 0.07125 0.07503 Eigenvalues --- 0.07881 0.08201 0.09176 0.10587 0.12410 Eigenvalues --- 0.13008 0.14408 0.15516 0.15871 0.15932 Eigenvalues --- 0.15984 0.15999 0.16007 0.16048 0.16107 Eigenvalues --- 0.16491 0.17047 0.18404 0.19415 0.21188 Eigenvalues --- 0.22008 0.22224 0.22908 0.23245 0.23877 Eigenvalues --- 0.24044 0.24351 0.24441 0.24820 0.24990 Eigenvalues --- 0.25396 0.25647 0.26066 0.27670 0.28786 Eigenvalues --- 0.29637 0.30720 0.31455 0.32019 0.32604 Eigenvalues --- 0.33304 0.34354 0.34431 0.34734 0.34931 Eigenvalues --- 0.35123 0.35287 0.35338 0.35366 0.35420 Eigenvalues --- 0.35453 0.35552 0.35653 0.35831 0.35987 Eigenvalues --- 0.36133 0.38473 0.39704 0.40338 0.42441 Eigenvalues --- 0.42543 0.45014 0.45666 0.46210 0.46385 Eigenvalues --- 0.47090 0.47840 0.48680 0.49246 0.50373 Eigenvalues --- 0.50765 0.51770 0.52090 0.52244 0.54605 Eigenvalues --- 0.55194 0.55773 0.57139 0.59168 0.61409 Eigenvalues --- 0.64313 0.72657 1.30341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.90406562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69344 0.30656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 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0.00000 1.87039 A3 1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 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-0.00000 3.07447 D55 -2.46939 0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 -0.00000 0.00000 0.00000 -0.12654 D76 3.00203 0.00000 -0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 -0.00000 0.00000 0.00000 1.19189 D78 -1.96272 0.00000 -0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38674 0.00000 -0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D85 -3.01781 0.00000 0.00001 -0.00000 0.00001 -3.01780 D86 0.12468 0.00000 0.00001 -0.00000 0.00001 0.12469 D87 0.13189 0.00000 0.00001 0.00000 0.00001 0.13190 D88 -3.00881 0.00000 0.00001 0.00000 0.00001 -3.00880 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000006 0.000004 NO Predicted change in Energy=-4.339467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612525 5.315352 7.281437 2 9 0 -1.115677 7.945754 3.831382 3 9 0 3.888835 9.618392 3.864476 4 8 0 3.105115 5.629127 4.901141 5 1 0 3.257167 5.388173 3.965636 6 7 0 5.277043 7.434532 0.956557 7 7 0 4.369518 6.034445 2.467810 8 7 0 4.958077 7.079242 3.088879 9 7 0 2.047215 7.544766 8.477738 10 7 0 -0.367757 9.397651 15.460553 11 6 0 4.583843 6.293997 1.190471 12 6 0 5.490511 7.902993 2.173884 13 6 0 4.934251 7.174488 4.540269 14 6 0 3.530670 6.931669 5.060430 15 6 0 2.415899 8.011400 4.920375 16 6 0 1.057801 7.521364 4.582112 17 6 0 0.114228 8.377749 4.147393 18 6 0 0.348382 9.808751 4.259106 19 6 0 1.637472 10.186823 4.203008 20 6 0 2.661757 9.350699 4.358438 21 6 0 3.062560 7.583976 6.292787 22 6 0 2.279415 6.924842 7.358520 23 6 0 0.980541 5.534054 8.859943 24 6 0 1.311192 6.769195 9.346581 25 6 0 0.950142 7.317848 10.667414 26 6 0 0.332367 6.522241 11.641458 27 6 0 -0.010227 7.052510 12.874979 28 6 0 0.268340 8.396474 13.151351 29 6 0 0.890148 9.200392 12.190041 30 6 0 1.227059 8.659666 10.958180 31 6 0 -0.084013 8.951166 14.430549 32 1 0 4.227303 5.638186 0.409540 33 1 0 6.007532 8.813895 2.438656 34 1 0 0.825977 6.470161 4.700515 35 1 0 -0.477067 10.446070 4.570786 36 1 0 3.689889 8.376083 6.689432 37 1 0 0.405237 4.750885 9.331437 38 1 0 0.122383 5.476909 11.442721 39 1 0 -0.487504 6.433571 13.626208 40 1 0 1.104131 10.239998 12.411388 41 1 0 1.708363 9.272522 10.205458 42 1 0 5.317378 8.152143 4.821911 43 1 0 5.576981 6.395845 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278317 0.977931 0.000000 6 N 7.610764 7.028004 3.892604 4.851444 4.161976 7 N 5.593667 5.966556 3.876391 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553725 9 N 2.567173 5.635006 5.382720 4.192955 5.145284 10 N 9.353322 11.743296 12.354607 11.737283 12.702328 11 C 6.847361 6.495170 4.322608 4.049415 3.206575 12 C 6.915328 6.811082 2.892415 4.277675 3.810842 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480042 2.915575 16 C 3.529953 2.338313 3.595452 2.806035 3.125342 17 C 4.630917 1.341323 3.983327 4.131399 4.341505 18 C 5.560861 2.407732 3.567461 5.047875 5.299874 19 C 5.762688 3.569359 2.346561 4.838797 5.070187 20 C 5.092037 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898166 3.850846 23 C 1.714327 5.957923 7.077760 4.493881 5.399866 24 C 2.543478 6.139332 6.694448 4.927459 5.886307 25 C 3.989183 7.168905 7.759406 6.383227 7.345737 26 C 4.701613 8.069728 9.094837 7.342864 8.292094 27 C 6.077726 9.154591 10.147689 8.678333 9.634432 28 C 6.764321 9.432946 10.042266 9.152675 10.117328 29 C 6.301568 8.687038 8.859000 8.413565 9.368919 30 C 4.985124 7.535869 7.637070 7.028441 7.982461 31 C 8.197999 10.696613 11.307989 10.583766 11.548715 32 H 7.359637 6.751393 5.281401 4.629673 3.694521 33 H 7.416767 7.309820 2.677510 4.962924 4.650995 34 H 2.934860 2.588973 4.471177 2.437634 2.760694 35 H 6.167519 2.684422 4.499447 6.011997 6.316094 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261955 6.109948 38 H 4.422997 8.096941 9.421668 7.191114 8.108116 39 H 6.776183 9.930756 11.161847 9.469997 10.413553 40 H 7.129305 9.154649 9.010586 9.037027 9.975294 41 H 4.921207 7.096785 6.714323 6.584908 7.511481 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719452 6.961880 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142445 0.000000 10 N 15.687050 14.232509 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191883 14.597564 13 C 3.609450 2.431812 1.454707 4.896503 12.341246 14 C 4.488259 2.868859 2.438500 3.775516 11.377230 15 C 4.922477 3.706758 3.268940 3.606730 10.989349 16 C 5.563649 4.201032 4.199687 4.019377 11.130731 17 C 6.142129 5.139996 5.125373 4.814788 11.369261 18 C 6.390262 5.798591 5.483516 5.080208 11.231842 19 C 5.600092 5.264715 4.682388 5.041990 11.461940 20 C 4.699384 4.181921 3.470502 4.539569 11.508133 21 C 5.779414 4.328930 3.756697 2.409663 9.955121 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177297 2.307994 7.766166 24 C 9.303932 7.563776 7.249465 1.377726 6.863549 25 C 10.631860 8.976233 8.576402 2.459623 5.388564 26 C 11.808862 10.034558 9.739305 3.741041 4.831527 27 C 13.044154 11.337009 10.975086 4.879663 3.508947 28 C 13.218376 11.684900 11.179539 5.072717 2.596034 29 C 12.188285 10.800510 10.192079 4.226239 3.509628 30 C 10.859825 9.426198 8.851223 2.840467 4.833159 31 C 14.580452 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332484 14.510510 34 H 5.895695 4.210879 4.476896 4.112617 11.214885 35 H 7.432483 6.882901 6.562955 5.482138 10.940666 36 H 6.022577 4.875167 4.031635 2.566614 9.718059 37 H 10.053610 8.029472 8.069642 3.351218 7.730202 38 H 11.847466 9.944748 9.784584 4.095380 5.635196 39 H 13.955357 12.176199 11.878828 5.845195 3.487826 40 H 12.509875 11.279368 10.571303 4.860790 3.489042 41 H 10.082453 8.799891 8.125073 2.466774 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126531 43 H 4.146899 2.792816 2.085987 5.114042 12.434283 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643451 4.124101 2.680859 1.558252 0.000000 16 C 5.044068 5.059063 3.892164 2.586815 1.482898 17 C 5.750031 5.746699 4.983454 3.820583 2.455484 18 C 6.301519 5.866989 5.296093 4.364250 2.818222 19 C 5.736774 4.917228 4.478466 3.862046 2.419303 20 C 4.803525 3.856161 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176436 3.879822 2.616659 2.672786 23 C 8.507767 8.405658 6.081319 4.784641 4.870081 24 C 8.801033 8.378531 6.032533 4.829448 4.728081 25 C 10.201201 9.648699 7.309965 6.184378 5.971425 26 C 11.284958 10.869585 8.487028 7.328486 7.192472 27 C 12.578098 12.062125 9.691756 8.580194 8.371456 28 C 12.888236 12.166321 9.869889 8.845985 8.515237 29 C 11.961650 11.098197 8.886961 7.934155 7.522610 30 C 10.595873 9.793540 7.559009 6.563235 6.187785 31 C 14.288076 13.505548 11.231973 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145192 5.494975 4.171292 2.767290 2.225221 35 H 7.367432 6.915517 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758835 2.182964 2.210341 37 H 9.279939 9.328791 7.024323 5.724128 5.842189 38 H 11.210748 10.982441 8.583687 7.380134 7.363752 39 H 13.430771 13.001984 10.606539 9.474512 9.311864 40 H 12.393074 11.380176 9.274787 8.418415 7.924812 41 H 9.920181 8.982562 6.848537 5.938999 5.479337 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653191 4.583652 3.877043 23 C 4.717543 5.571824 6.311922 6.615653 6.136515 24 C 4.830128 5.572407 6.004024 6.184091 5.776656 25 C 6.089657 6.658289 6.901676 7.105771 6.845823 26 C 7.166511 7.723439 8.080874 8.394224 8.152829 27 C 8.374494 8.828505 9.053106 9.367065 9.216975 28 C 8.649909 9.005296 9.004052 9.227823 9.162658 29 C 7.792807 8.121760 7.972662 8.082341 8.030890 30 C 6.479092 6.906858 6.853471 6.937795 6.789144 31 C 10.016976 10.301039 10.216686 10.444758 10.447311 32 H 5.567985 6.196300 6.874504 6.464343 5.641586 33 H 5.546610 6.151507 6.027418 4.908696 3.894604 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373179 3.697769 2.727722 37 H 5.536920 6.333493 7.163364 7.574206 7.140090 38 H 7.219610 7.850907 8.391677 8.768821 8.464144 39 H 9.239424 9.694836 9.991654 10.363355 10.213669 40 H 8.287984 8.528862 8.198587 8.225860 8.250276 41 H 5.925522 6.327878 6.123414 6.072098 5.924754 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283524 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305182 7.330626 9.053266 9.468558 10.898855 33 H 5.003988 6.455420 8.789820 8.599759 9.773834 34 H 2.962806 3.063366 4.266267 4.680896 6.028091 35 H 4.866810 5.269602 6.682020 6.286931 6.999399 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840453 2.722212 2.734423 2.162254 39 H 8.228332 6.868850 5.067699 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471468 3.734000 4.039341 2.676202 2.146871 42 H 2.751453 4.143655 6.478291 6.199573 7.344298 43 H 3.083856 4.111746 6.089264 6.130092 7.404848 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920909 13.241757 13.624804 12.751711 11.375615 33 H 11.052183 12.175087 12.160363 11.019371 9.770313 34 H 6.958668 8.237732 8.685521 7.971906 6.641775 35 H 8.126871 8.982973 8.853394 7.840539 6.847926 36 H 6.263565 7.328281 7.311895 6.226936 4.936412 37 H 2.911908 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603089 9.718254 9.743308 8.659592 7.392029 43 H 8.494893 9.710523 9.964018 9.061165 7.747536 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082512 5.538381 6.120263 0.000000 35 H 9.980189 7.909666 7.018547 4.186002 0.000000 36 H 8.631220 6.871822 4.861301 3.973705 5.112439 37 H 6.624400 9.746575 9.767507 4.957658 7.475118 38 H 4.586958 11.773167 11.262489 6.851200 8.501494 39 H 2.673584 14.054977 13.153432 9.021895 9.904592 40 H 2.673909 13.227820 11.204129 8.587584 8.001106 41 H 4.600791 10.747719 8.889118 6.239891 6.156530 42 H 11.051669 5.193965 2.567905 4.797550 6.237048 43 H 11.325500 4.806536 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612569 2.250475 0.000000 39 H 8.327234 4.698243 2.460647 0.000000 40 H 6.549893 6.332843 4.958746 4.300927 0.000000 41 H 4.134306 4.786152 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830627 10.684839 8.928087 43 H 3.236238 6.968635 8.521863 10.577417 9.502967 41 42 43 41 H 0.000000 42 H 6.577447 0.000000 43 H 7.124311 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330816849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2645 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2422 1998. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000144 -0.000000264 -0.000000961 2 9 -0.000000289 0.000001122 0.000000365 3 9 -0.000000389 0.000001370 0.000000763 4 8 -0.000000023 0.000000879 -0.000000903 5 1 -0.000000079 0.000001344 -0.000000998 6 7 -0.000000427 0.000002734 -0.000000144 7 7 -0.000000270 0.000001886 -0.000000862 8 7 -0.000000156 0.000001920 -0.000000381 9 7 0.000000013 -0.000000701 0.000000221 10 7 0.000000474 -0.000003769 0.000001026 11 6 -0.000000281 0.000002624 -0.000000790 12 6 -0.000000361 0.000002237 -0.000000232 13 6 -0.000000133 0.000001171 -0.000000320 14 6 -0.000000124 0.000000819 -0.000000437 15 6 -0.000000160 0.000000942 0.000000157 16 6 -0.000000101 0.000000887 0.000000088 17 6 -0.000000268 0.000000929 0.000000493 18 6 -0.000000187 0.000001213 0.000001033 19 6 -0.000000193 0.000000907 0.000001184 20 6 -0.000000362 0.000001305 0.000000646 21 6 -0.000000022 0.000000373 -0.000000113 22 6 0.000000072 -0.000000244 -0.000000368 23 6 0.000000291 -0.000000758 -0.000000740 24 6 0.000000189 -0.000001071 -0.000000249 25 6 0.000000305 -0.000001683 -0.000000109 26 6 0.000000417 -0.000002066 -0.000000455 27 6 0.000000398 -0.000002695 -0.000000083 28 6 0.000000376 -0.000002722 0.000000557 29 6 0.000000327 -0.000002337 0.000000753 30 6 0.000000223 -0.000001913 0.000000527 31 6 0.000000472 -0.000003403 0.000000612 32 1 -0.000000333 0.000002899 -0.000000954 33 1 -0.000000408 0.000002097 0.000000262 34 1 -0.000000098 0.000000856 -0.000000396 35 1 -0.000000404 0.000000875 0.000001442 36 1 -0.000000047 0.000000198 0.000000253 37 1 0.000000344 -0.000001134 -0.000001108 38 1 0.000000400 -0.000002046 -0.000000754 39 1 0.000000497 -0.000003025 -0.000000313 40 1 0.000000260 -0.000002420 0.000001224 41 1 0.000000152 -0.000001441 0.000000790 42 1 -0.000000177 0.000001087 0.000000018 43 1 -0.000000063 0.000001017 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003769 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 0.000000216 RMS 0.000000054 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 119 121 203 DE= -9.55D-12 DEPred=-4.34D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00041 0.00256 0.00394 0.00664 0.00866 Eigenvalues --- 0.01082 0.01560 0.01625 0.01703 0.01749 Eigenvalues --- 0.01826 0.01920 0.01974 0.02039 0.02096 Eigenvalues --- 0.02114 0.02144 0.02152 0.02177 0.02190 Eigenvalues --- 0.02205 0.02207 0.02255 0.02274 0.02363 Eigenvalues --- 0.02505 0.02560 0.02577 0.02623 0.02925 Eigenvalues --- 0.03203 0.03636 0.04855 0.05309 0.05696 Eigenvalues --- 0.05995 0.06164 0.06801 0.07107 0.07504 Eigenvalues --- 0.07881 0.08196 0.09170 0.10548 0.12313 Eigenvalues --- 0.13006 0.14415 0.15514 0.15857 0.15912 Eigenvalues --- 0.15976 0.15998 0.16006 0.16042 0.16095 Eigenvalues --- 0.16490 0.16946 0.18403 0.19277 0.21180 Eigenvalues --- 0.22009 0.22194 0.22876 0.23252 0.23851 Eigenvalues --- 0.24046 0.24353 0.24391 0.24821 0.24989 Eigenvalues --- 0.25382 0.25553 0.26025 0.27532 0.28648 Eigenvalues --- 0.29475 0.30701 0.31279 0.31873 0.32604 Eigenvalues --- 0.33259 0.34170 0.34414 0.34730 0.34906 Eigenvalues --- 0.35120 0.35240 0.35332 0.35362 0.35419 Eigenvalues --- 0.35453 0.35544 0.35644 0.35830 0.35984 Eigenvalues --- 0.36124 0.37891 0.39894 0.40369 0.42438 Eigenvalues --- 0.42543 0.44727 0.45670 0.46201 0.46372 Eigenvalues --- 0.47159 0.47488 0.48572 0.48908 0.50294 Eigenvalues --- 0.50775 0.51727 0.52029 0.52293 0.54618 Eigenvalues --- 0.55034 0.55897 0.57205 0.59033 0.61498 Eigenvalues --- 0.64313 0.73570 1.30477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.66995224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33472 0.66528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 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2.11667 A59 2.08727 0.00000 -0.00000 0.00000 0.00000 2.08727 A60 2.07924 0.00000 -0.00000 0.00000 -0.00000 2.07924 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 0.00000 -0.00000 0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 -0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 -0.00000 0.00000 -0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 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D91 0.00712 0.00000 -0.00000 0.00000 -0.00000 0.00712 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12555 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 0.00000 3.13593 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 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=-6.201638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612526 5.315353 7.281437 2 9 0 -1.115679 7.945751 3.831386 3 9 0 3.888831 9.618392 3.864471 4 8 0 3.105116 5.629128 4.901141 5 1 0 3.257169 5.388173 3.965636 6 7 0 5.277044 7.434531 0.956556 7 7 0 4.369521 6.034444 2.467811 8 7 0 4.958078 7.079242 3.088879 9 7 0 2.047215 7.544767 8.477738 10 7 0 -0.367757 9.397651 15.460554 11 6 0 4.583846 6.293995 1.190472 12 6 0 5.490511 7.902993 2.173883 13 6 0 4.934251 7.174491 4.540269 14 6 0 3.530670 6.931670 5.060430 15 6 0 2.415898 8.011400 4.920375 16 6 0 1.057800 7.521363 4.582112 17 6 0 0.114226 8.377747 4.147395 18 6 0 0.348379 9.808750 4.259108 19 6 0 1.637469 10.186821 4.203008 20 6 0 2.661755 9.350699 4.358436 21 6 0 3.062560 7.583978 6.292786 22 6 0 2.279415 6.924843 7.358520 23 6 0 0.980542 5.534055 8.859943 24 6 0 1.311193 6.769195 9.346581 25 6 0 0.950142 7.317848 10.667414 26 6 0 0.332361 6.522242 11.641455 27 6 0 -0.010233 7.052512 12.874976 28 6 0 0.268340 8.396474 13.151351 29 6 0 0.890154 9.200390 12.190044 30 6 0 1.227065 8.659664 10.958183 31 6 0 -0.084013 8.951166 14.430550 32 1 0 4.227308 5.638182 0.409541 33 1 0 6.007531 8.813897 2.438654 34 1 0 0.825977 6.470159 4.700515 35 1 0 -0.477070 10.446068 4.570790 36 1 0 3.689888 8.376086 6.689431 37 1 0 0.405239 4.750885 9.331437 38 1 0 0.122372 5.476912 11.442715 39 1 0 -0.487515 6.433574 13.626203 40 1 0 1.104143 10.239994 12.411393 41 1 0 1.708375 9.272519 10.205463 42 1 0 5.317377 8.152146 4.821910 43 1 0 5.576982 6.395849 4.960048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947552 5.276736 0.000000 4 O 2.827028 4.932163 4.195608 0.000000 5 H 3.701984 5.067646 4.278316 0.977931 0.000000 6 N 7.610764 7.028008 3.892602 4.851443 4.161975 7 N 5.593667 5.966561 3.876391 2.772020 1.974455 8 N 5.646377 6.180022 2.862187 2.969949 2.553725 9 N 2.567173 5.635004 5.382723 4.192955 5.145284 10 N 9.353322 11.743294 12.354611 11.737282 12.702328 11 C 6.847360 6.495176 4.322607 4.049415 3.206575 12 C 6.915327 6.811085 2.892414 4.277675 3.810841 13 C 4.690869 6.139952 2.742674 2.421592 2.516692 14 C 3.350318 4.911972 2.962613 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480042 2.915576 16 C 3.529952 2.338313 3.595452 2.806036 3.125343 17 C 4.630915 1.341323 3.983326 4.131399 4.341507 18 C 5.560859 2.407732 3.567461 5.047875 5.299876 19 C 5.762686 3.569358 2.346561 4.838796 5.070188 20 C 5.092036 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862823 3.273879 2.399984 3.205473 22 C 1.743887 5.000959 4.696148 2.898166 3.850846 23 C 1.714327 5.957920 7.077761 4.493881 5.399866 24 C 2.543478 6.139330 6.694451 4.927459 5.886307 25 C 3.989183 7.168902 7.759409 6.383227 7.345736 26 C 4.701613 8.069720 9.094840 7.342864 8.292093 27 C 6.077725 9.154584 10.147692 8.678333 9.634432 28 C 6.764321 9.432943 10.042270 9.152675 10.117328 29 C 6.301568 8.687039 8.859004 8.413565 9.368919 30 C 4.985124 7.535871 7.637075 7.028441 7.982461 31 C 8.197999 10.696610 11.307993 10.583766 11.548715 32 H 7.359637 6.751400 5.281400 4.629672 3.694521 33 H 7.416767 7.309821 2.677509 4.962923 4.650994 34 H 2.934859 2.588974 4.471176 2.437634 2.760695 35 H 6.167517 2.684423 4.499447 6.011997 6.316095 36 H 3.746197 5.607770 3.092460 3.329522 4.066193 37 H 2.445131 6.539948 8.106525 5.261954 6.109947 38 H 4.422997 8.096930 9.421670 7.191114 8.108116 39 H 6.776183 9.930746 11.161850 9.469997 10.413553 40 H 7.129305 9.154653 9.010591 9.037027 9.975294 41 H 4.921207 7.096791 6.714328 6.584908 7.511481 42 H 5.274712 6.512138 2.259936 3.356486 3.552071 43 H 4.719452 6.961881 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142446 0.000000 10 N 15.687051 14.232509 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454708 4.896503 12.341246 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922478 3.706759 3.268941 3.606731 10.989349 16 C 5.563651 4.201034 4.199688 4.019377 11.130730 17 C 6.142133 5.140000 5.125375 4.814786 11.369260 18 C 6.390266 5.798596 5.483518 5.080206 11.231840 19 C 5.600095 5.264718 4.682390 5.041989 11.461940 20 C 4.699386 4.181922 3.470503 4.539570 11.508134 21 C 5.779414 4.328930 3.756697 2.409663 9.955121 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177296 2.307994 7.766166 24 C 9.303933 7.563776 7.249465 1.377726 6.863549 25 C 10.631860 8.976233 8.576402 2.459622 5.388564 26 C 11.808862 10.034558 9.739305 3.741041 4.831527 27 C 13.044155 11.337010 10.975087 4.879663 3.508947 28 C 13.218376 11.684900 11.179539 5.072717 2.596034 29 C 12.188286 10.800510 10.192079 4.226239 3.509628 30 C 10.859826 9.426199 8.851222 2.840466 4.833159 31 C 14.580453 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179654 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895696 4.210881 4.476897 4.112617 11.214885 35 H 7.432487 6.882906 6.562957 5.482135 10.940662 36 H 6.022578 4.875168 4.031636 2.566614 9.718059 37 H 10.053609 8.029471 8.069642 3.351218 7.730202 38 H 11.847466 9.944749 9.784585 4.095380 5.635196 39 H 13.955358 12.176199 11.878829 5.845195 3.487826 40 H 12.509876 11.279369 10.571302 4.860789 3.489042 41 H 10.082454 8.799891 8.125072 2.466774 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126531 43 H 4.146899 2.792815 2.085987 5.114041 12.434282 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124101 2.680858 1.558252 0.000000 16 C 5.044071 5.059064 3.892165 2.586815 1.482898 17 C 5.750036 5.746701 4.983455 3.820584 2.455484 18 C 6.301525 5.866992 5.296093 4.364250 2.818222 19 C 5.736777 4.917230 4.478466 3.862045 2.419303 20 C 4.803527 3.856162 3.151696 2.664491 1.473073 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176436 3.879822 2.616659 2.672786 23 C 8.507767 8.405658 6.081318 4.784641 4.870081 24 C 8.801034 8.378531 6.032533 4.829448 4.728081 25 C 10.201202 9.648700 7.309965 6.184378 5.971425 26 C 11.284958 10.869586 8.487029 7.328486 7.192471 27 C 12.578098 12.062126 9.691757 8.580194 8.371455 28 C 12.888237 12.166322 9.869889 8.845985 8.515237 29 C 11.961650 11.098198 8.886959 7.934155 7.522612 30 C 10.595874 9.793540 7.559007 6.563235 6.187786 31 C 14.288076 13.505549 11.231972 10.244191 9.878064 32 H 1.080307 3.136552 4.463511 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145193 5.494975 4.171292 2.767290 2.225221 35 H 7.367437 6.915519 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758835 2.182964 2.210341 37 H 9.279938 9.328791 7.024322 5.724128 5.842189 38 H 11.210748 10.982442 8.583689 7.380135 7.363750 39 H 13.430771 13.001985 10.606541 9.474513 9.311863 40 H 12.393075 11.380175 9.274785 8.418414 7.924815 41 H 9.920182 8.982562 6.848534 5.938998 5.479340 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731681 4.056136 3.629443 2.650219 22 C 3.091378 4.136459 4.653190 4.583651 3.877043 23 C 4.717542 5.571821 6.311920 6.615651 6.136515 24 C 4.830127 5.572405 6.004022 6.184090 5.776657 25 C 6.089656 6.658287 6.901673 7.105770 6.845824 26 C 7.166508 7.723433 8.080868 8.394221 8.152828 27 C 8.374492 8.828500 9.053101 9.367062 9.216975 28 C 8.649909 9.005294 9.004050 9.227822 9.162660 29 C 7.792809 8.121761 7.972664 8.082343 8.030893 30 C 6.479094 6.906860 6.853473 6.937797 6.789147 31 C 10.016975 10.301038 10.216684 10.444757 10.447312 32 H 5.567989 6.196306 6.874510 6.464347 5.641588 33 H 5.546610 6.151509 6.027419 4.908697 3.894604 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727722 37 H 5.536919 6.333491 7.163361 7.574205 7.140090 38 H 7.219604 7.850898 8.391669 8.768816 8.464142 39 H 9.239420 9.694829 9.991647 10.363351 10.213669 40 H 8.287988 8.528866 8.198591 8.225864 8.250279 41 H 5.925527 6.327884 6.123420 6.072104 5.924759 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405432 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305183 7.330626 9.053266 9.468558 10.898855 33 H 5.003988 6.455420 8.789820 8.599759 9.773834 34 H 2.962807 3.063366 4.266266 4.680896 6.028091 35 H 4.866807 5.269599 6.682017 6.286928 6.999394 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293346 4.840454 2.722211 2.734423 2.162254 39 H 8.228333 6.868850 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471468 3.734000 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478291 6.199574 7.344298 43 H 3.083855 4.111745 6.089264 6.130091 7.404847 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920909 13.241758 13.624805 12.751712 11.375616 33 H 11.052185 12.175089 12.160363 11.019370 9.770313 34 H 6.958665 8.237730 8.685521 7.971909 6.641778 35 H 8.126863 8.982966 8.853390 7.840539 6.847927 36 H 6.263566 7.328282 7.311896 6.226936 4.936411 37 H 2.911907 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603090 9.718256 9.743308 8.659591 7.392027 43 H 8.494894 9.710524 9.964017 9.061162 7.747533 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082512 5.538383 6.120263 0.000000 35 H 9.980185 7.909673 7.018549 4.186002 0.000000 36 H 8.631220 6.871823 4.861302 3.973705 5.112437 37 H 6.624400 9.746575 9.767507 4.957657 7.475115 38 H 4.586958 11.773166 11.262490 6.851195 8.501482 39 H 2.673584 14.054976 13.153434 9.021891 9.904582 40 H 2.673909 13.227822 11.204128 8.587588 8.001110 41 H 4.600791 10.747721 8.889117 6.239896 6.156535 42 H 11.051669 5.193965 2.567905 4.797550 6.237047 43 H 11.325498 4.806536 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612571 2.250473 0.000000 39 H 8.327236 4.698242 2.460647 0.000000 40 H 6.549891 6.332844 4.958746 4.300927 0.000000 41 H 4.134304 4.786152 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830630 10.684842 8.928085 43 H 3.236237 6.968635 8.521866 10.577419 9.502962 41 42 43 41 H 0.000000 42 H 6.577444 0.000000 43 H 7.124306 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7330531857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 1726. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000148 -0.000000166 -0.000000908 2 9 -0.000000218 0.000001132 0.000000384 3 9 -0.000000317 0.000001406 0.000000761 4 8 -0.000000004 0.000000922 -0.000000902 5 1 -0.000000082 0.000001326 -0.000001016 6 7 -0.000000385 0.000002748 -0.000000362 7 7 -0.000000210 0.000002073 -0.000000808 8 7 -0.000000241 0.000001752 -0.000000420 9 7 0.000000159 -0.000000680 -0.000000106 10 7 0.000000498 -0.000003822 0.000000899 11 6 -0.000000344 0.000002594 -0.000000662 12 6 -0.000000356 0.000002160 -0.000000061 13 6 -0.000000157 0.000001172 -0.000000395 14 6 -0.000000092 0.000000853 -0.000000359 15 6 -0.000000148 0.000000884 0.000000135 16 6 -0.000000187 0.000000951 0.000000040 17 6 -0.000000210 0.000001111 0.000000478 18 6 -0.000000357 0.000000948 0.000001092 19 6 -0.000000410 0.000001252 0.000001126 20 6 -0.000000231 0.000001013 0.000000760 21 6 -0.000000049 0.000000298 -0.000000027 22 6 0.000000077 -0.000000157 -0.000000273 23 6 0.000000246 -0.000000973 -0.000000821 24 6 0.000000223 -0.000001080 -0.000000310 25 6 0.000000265 -0.000001670 -0.000000003 26 6 0.000000402 -0.000002147 -0.000000306 27 6 0.000000457 -0.000002732 -0.000000084 28 6 0.000000399 -0.000002823 0.000000408 29 6 0.000000274 -0.000002285 0.000000736 30 6 0.000000205 -0.000001771 0.000000506 31 6 0.000000403 -0.000003275 0.000000913 32 1 -0.000000344 0.000002899 -0.000000991 33 1 -0.000000365 0.000002153 0.000000260 34 1 -0.000000090 0.000000880 -0.000000386 35 1 -0.000000298 0.000000830 0.000001383 36 1 -0.000000071 0.000000170 0.000000225 37 1 0.000000327 -0.000001141 -0.000001089 38 1 0.000000456 -0.000002057 -0.000000750 39 1 0.000000548 -0.000003025 -0.000000294 40 1 0.000000210 -0.000002403 0.000001211 41 1 0.000000119 -0.000001427 0.000000739 42 1 -0.000000184 0.000001072 0.000000021 43 1 -0.000000068 0.000001034 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003822 RMS 0.000001121 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 0.000000033 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 119 121 204 DE= 2.41D-11 DEPred=-6.20D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00256 0.00420 0.00668 0.00867 Eigenvalues --- 0.01161 0.01562 0.01630 0.01713 0.01787 Eigenvalues --- 0.01826 0.01922 0.01974 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02155 0.02187 0.02196 Eigenvalues --- 0.02207 0.02221 0.02256 0.02274 0.02365 Eigenvalues --- 0.02504 0.02575 0.02584 0.02625 0.03027 Eigenvalues --- 0.03232 0.03644 0.04888 0.05351 0.05711 Eigenvalues --- 0.06012 0.06154 0.06801 0.07137 0.07504 Eigenvalues --- 0.07881 0.08204 0.09178 0.10589 0.12414 Eigenvalues --- 0.13007 0.14409 0.15520 0.15872 0.15936 Eigenvalues --- 0.15984 0.16000 0.16006 0.16049 0.16108 Eigenvalues --- 0.16492 0.17059 0.18405 0.19438 0.21190 Eigenvalues --- 0.22008 0.22228 0.22911 0.23246 0.23880 Eigenvalues --- 0.24045 0.24352 0.24447 0.24821 0.24990 Eigenvalues --- 0.25395 0.25653 0.26068 0.27693 0.28809 Eigenvalues --- 0.29658 0.30730 0.31464 0.32057 0.32604 Eigenvalues --- 0.33308 0.34364 0.34446 0.34732 0.34945 Eigenvalues --- 0.35123 0.35296 0.35344 0.35368 0.35420 Eigenvalues --- 0.35453 0.35554 0.35657 0.35832 0.35987 Eigenvalues --- 0.36135 0.38599 0.39714 0.40342 0.42429 Eigenvalues --- 0.42542 0.45053 0.45670 0.46224 0.46387 Eigenvalues --- 0.47114 0.47871 0.48692 0.49341 0.50388 Eigenvalues --- 0.50770 0.51763 0.52117 0.52271 0.54606 Eigenvalues --- 0.55230 0.55770 0.57131 0.59196 0.61398 Eigenvalues --- 0.64315 0.72889 1.30370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.58653801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62057 0.37943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 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0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12654 0.00000 0.00000 0.00000 0.00000 -0.12654 D76 3.00203 0.00000 0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 0.00000 0.00000 0.00000 1.19189 D78 -1.96272 0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38674 0.00000 0.00000 0.00000 0.00000 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12684 0.00000 0.00000 -0.00000 0.00000 -3.12684 D84 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D85 -3.01781 0.00000 0.00000 -0.00000 0.00000 -3.01781 D86 0.12468 0.00000 0.00000 -0.00000 0.00000 0.12469 D87 0.13189 0.00000 0.00000 -0.00000 0.00000 0.13189 D88 -3.00880 0.00000 0.00000 -0.00000 0.00000 -3.00880 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00000 0.00000 0.00000 -3.12555 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 -0.00000 -0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.901088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612527 5.315352 7.281438 2 9 0 -1.115677 7.945752 3.831383 3 9 0 3.888834 9.618392 3.864475 4 8 0 3.105116 5.629127 4.901141 5 1 0 3.257168 5.388173 3.965636 6 7 0 5.277042 7.434534 0.956556 7 7 0 4.369518 6.034446 2.467810 8 7 0 4.958077 7.079242 3.088878 9 7 0 2.047215 7.544766 8.477738 10 7 0 -0.367759 9.397652 15.460553 11 6 0 4.583842 6.293998 1.190471 12 6 0 5.490510 7.902994 2.173884 13 6 0 4.934252 7.174489 4.540269 14 6 0 3.530670 6.931669 5.060430 15 6 0 2.415899 8.011399 4.920376 16 6 0 1.057801 7.521363 4.582112 17 6 0 0.114228 8.377747 4.147394 18 6 0 0.348381 9.808750 4.259106 19 6 0 1.637471 10.186822 4.203008 20 6 0 2.661756 9.350699 4.358438 21 6 0 3.062561 7.583976 6.292787 22 6 0 2.279416 6.924842 7.358520 23 6 0 0.980542 5.534054 8.859944 24 6 0 1.311193 6.769195 9.346582 25 6 0 0.950142 7.317848 10.667414 26 6 0 0.332363 6.522242 11.641457 27 6 0 -0.010232 7.052511 12.874977 28 6 0 0.268339 8.396474 13.151351 29 6 0 0.890151 9.200392 12.190042 30 6 0 1.227063 8.659665 10.958182 31 6 0 -0.084014 8.951167 14.430549 32 1 0 4.227302 5.638186 0.409540 33 1 0 6.007531 8.813897 2.438655 34 1 0 0.825977 6.470160 4.700516 35 1 0 -0.477068 10.446069 4.570786 36 1 0 3.689890 8.376084 6.689432 37 1 0 0.405240 4.750884 9.331438 38 1 0 0.122376 5.476911 11.442718 39 1 0 -0.487511 6.433574 13.626205 40 1 0 1.104137 10.239996 12.411390 41 1 0 1.708370 9.272520 10.205461 42 1 0 5.317378 8.152144 4.821911 43 1 0 5.576982 6.395846 4.960046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827028 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278316 0.977931 0.000000 6 N 7.610764 7.028003 3.892603 4.851444 4.161976 7 N 5.593667 5.966555 3.876391 2.772020 1.974455 8 N 5.646377 6.180019 2.862187 2.969949 2.553725 9 N 2.567173 5.635006 5.382720 4.192955 5.145284 10 N 9.353322 11.743295 12.354607 11.737283 12.702328 11 C 6.847361 6.495169 4.322607 4.049415 3.206575 12 C 6.915328 6.811082 2.892414 4.277675 3.810842 13 C 4.690869 6.139951 2.742674 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912004 15 C 3.672696 3.696247 2.422166 2.480043 2.915575 16 C 3.529953 2.338313 3.595452 2.806035 3.125341 17 C 4.630917 1.341323 3.983327 4.131399 4.341505 18 C 5.560862 2.407732 3.567461 5.047875 5.299874 19 C 5.762688 3.569359 2.346561 4.838796 5.070187 20 C 5.092037 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000961 4.696146 2.898166 3.850846 23 C 1.714327 5.957923 7.077760 4.493881 5.399866 24 C 2.543478 6.139332 6.694449 4.927459 5.886307 25 C 3.989183 7.168904 7.759406 6.383228 7.345737 26 C 4.701613 8.069724 9.094837 7.342865 8.292094 27 C 6.077726 9.154587 10.147689 8.678333 9.634432 28 C 6.764321 9.432945 10.042267 9.152676 10.117328 29 C 6.301568 8.687039 8.859000 8.413565 9.368919 30 C 4.985124 7.535871 7.637071 7.028441 7.982461 31 C 8.197999 10.696612 11.307989 10.583766 11.548716 32 H 7.359637 6.751392 5.281399 4.629673 3.694521 33 H 7.416767 7.309820 2.677510 4.962924 4.650995 34 H 2.934860 2.588974 4.471177 2.437634 2.760694 35 H 6.167520 2.684422 4.499447 6.011997 6.316094 36 H 3.746197 5.607771 3.092457 3.329522 4.066193 37 H 2.445131 6.539951 8.106524 5.261955 6.109948 38 H 4.422997 8.096935 9.421668 7.191115 8.108116 39 H 6.776183 9.930751 11.161847 9.469997 10.413553 40 H 7.129305 9.154652 9.010587 9.037027 9.975294 41 H 4.921207 7.096789 6.714324 6.584908 7.511480 42 H 5.274712 6.512138 2.259935 3.356486 3.552071 43 H 4.719452 6.961880 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617658 6.142446 0.000000 10 N 15.687050 14.232509 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609450 2.431812 1.454708 4.896504 12.341247 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922477 3.706758 3.268940 3.606730 10.989348 16 C 5.563649 4.201031 4.199687 4.019377 11.130730 17 C 6.142129 5.139996 5.125372 4.814787 11.369260 18 C 6.390261 5.798591 5.483515 5.080208 11.231842 19 C 5.600090 5.264714 4.682388 5.041990 11.461939 20 C 4.699384 4.181920 3.470502 4.539569 11.508133 21 C 5.779413 4.328930 3.756697 2.409663 9.955121 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177297 2.307994 7.766167 24 C 9.303932 7.563776 7.249465 1.377726 6.863550 25 C 10.631860 8.976233 8.576402 2.459622 5.388564 26 C 11.808862 10.034558 9.739305 3.741041 4.831527 27 C 13.044154 11.337010 10.975087 4.879663 3.508948 28 C 13.218375 11.684900 11.179539 5.072717 2.596034 29 C 12.188284 10.800510 10.192079 4.226239 3.509628 30 C 10.859825 9.426198 8.851222 2.840466 4.833159 31 C 14.580452 13.093828 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572261 16.179653 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895695 4.210879 4.476897 4.112616 11.214884 35 H 7.432482 6.882901 6.562955 5.482138 10.940665 36 H 6.022577 4.875167 4.031635 2.566614 9.718059 37 H 10.053610 8.029472 8.069642 3.351218 7.730202 38 H 11.847466 9.944749 9.784585 4.095380 5.635197 39 H 13.955358 12.176199 11.878829 5.845195 3.487826 40 H 12.509875 11.279368 10.571302 4.860790 3.489042 41 H 10.082452 8.799890 8.125072 2.466774 5.651722 42 H 3.931610 3.305280 2.069690 4.942464 12.126532 43 H 4.146899 2.792816 2.085987 5.114042 12.434284 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643451 4.124100 2.680859 1.558252 0.000000 16 C 5.044068 5.059063 3.892164 2.586815 1.482898 17 C 5.750031 5.746698 4.983454 3.820583 2.455484 18 C 6.301518 5.866988 5.296093 4.364250 2.818222 19 C 5.736772 4.917227 4.478466 3.862046 2.419303 20 C 4.803525 3.856161 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176436 3.879822 2.616659 2.672786 23 C 8.507767 8.405658 6.081319 4.784641 4.870081 24 C 8.801033 8.378531 6.032533 4.829448 4.728081 25 C 10.201201 9.648699 7.309965 6.184378 5.971424 26 C 11.284958 10.869585 8.487029 7.328486 7.192471 27 C 12.578098 12.062126 9.691757 8.580194 8.371455 28 C 12.888236 12.166321 9.869890 8.845985 8.515236 29 C 11.961649 11.098197 8.886960 7.934155 7.522610 30 C 10.595873 9.793540 7.559008 6.563235 6.187785 31 C 14.288076 13.505548 11.231973 10.244191 9.878063 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145191 5.494975 4.171292 2.767290 2.225221 35 H 7.367431 6.915516 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758835 2.182964 2.210341 37 H 9.279939 9.328791 7.024322 5.724128 5.842189 38 H 11.210749 10.982442 8.583689 7.380135 7.363751 39 H 13.430771 13.001985 10.606541 9.474513 9.311863 40 H 12.393074 11.380175 9.274786 8.418415 7.924813 41 H 9.920180 8.982562 6.848536 5.938998 5.479338 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091379 4.136461 4.653192 4.583652 3.877043 23 C 4.717543 5.571824 6.311922 6.615653 6.136515 24 C 4.830127 5.572407 6.004024 6.184091 5.776656 25 C 6.089656 6.658288 6.901675 7.105771 6.845823 26 C 7.166508 7.723436 8.080872 8.394223 8.152828 27 C 8.374492 8.828502 9.053104 9.367063 9.216975 28 C 8.649909 9.005295 9.004052 9.227823 9.162658 29 C 7.792807 8.121761 7.972664 8.082342 8.030891 30 C 6.479093 6.906860 6.853473 6.937796 6.789145 31 C 10.016975 10.301038 10.216686 10.444757 10.447311 32 H 5.567985 6.196299 6.874503 6.464341 5.641585 33 H 5.546610 6.151507 6.027418 4.908696 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727722 37 H 5.536920 6.333493 7.163364 7.574206 7.140090 38 H 7.219606 7.850902 8.391673 8.768818 8.464142 39 H 9.239421 9.694832 9.991651 10.363353 10.213668 40 H 8.287985 8.528864 8.198590 8.225862 8.250277 41 H 5.925524 6.327881 6.123418 6.072102 5.924756 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132145 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705640 4.230649 32 H 6.305182 7.330626 9.053266 9.468558 10.898855 33 H 5.003988 6.455420 8.789820 8.599759 9.773834 34 H 2.962806 3.063366 4.266266 4.680896 6.028090 35 H 4.866810 5.269603 6.682020 6.286931 6.999398 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840454 2.722212 2.734423 2.162254 39 H 8.228333 6.868850 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471468 3.734000 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478291 6.199574 7.344298 43 H 3.083856 4.111746 6.089265 6.130093 7.404849 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920908 13.241757 13.624804 12.751711 11.375615 33 H 11.052184 12.175088 12.160363 11.019370 9.770313 34 H 6.958666 8.237730 8.685520 7.971907 6.641776 35 H 8.126868 8.982971 8.853393 7.840540 6.847929 36 H 6.263566 7.328281 7.311896 6.226936 4.936412 37 H 2.911908 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603090 9.718256 9.743309 8.659591 7.392028 43 H 8.494895 9.710525 9.964019 9.061165 7.747535 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082511 5.538381 6.120263 0.000000 35 H 9.980188 7.909665 7.018547 4.186002 0.000000 36 H 8.631220 6.871822 4.861301 3.973705 5.112440 37 H 6.624400 9.746575 9.767507 4.957657 7.475119 38 H 4.586958 11.773166 11.262490 6.851196 8.501489 39 H 2.673585 14.054976 13.153433 9.021892 9.904587 40 H 2.673909 13.227820 11.204128 8.587585 8.001110 41 H 4.600791 10.747719 8.889117 6.239893 6.156535 42 H 11.051670 5.193965 2.567905 4.797550 6.237048 43 H 11.325501 4.806536 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612570 2.250474 0.000000 39 H 8.327235 4.698242 2.460647 0.000000 40 H 6.549892 6.332844 4.958746 4.300927 0.000000 41 H 4.134305 4.786152 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830629 10.684841 8.928086 43 H 3.236238 6.968635 8.521866 10.577420 9.502965 41 42 43 41 H 0.000000 42 H 6.577446 0.000000 43 H 7.124309 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270208 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331010780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2781 1328. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 1 cycles NFock= 1 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 0.000000147 -0.000000160 -0.000000916 2 9 -0.000000178 0.000001140 0.000000448 3 9 -0.000000291 0.000001405 0.000000570 4 8 -0.000000034 0.000000923 -0.000000877 5 1 -0.000000051 0.000001298 -0.000001033 6 7 -0.000000341 0.000002630 -0.000000369 7 7 -0.000000137 0.000002065 -0.000000773 8 7 -0.000000367 0.000001793 -0.000000399 9 7 0.000000191 -0.000000672 -0.000000151 10 7 0.000000542 -0.000003866 0.000000943 11 6 -0.000000179 0.000002487 -0.000000678 12 6 -0.000000490 0.000002292 -0.000000090 13 6 -0.000000193 0.000001210 -0.000000387 14 6 -0.000000089 0.000000941 -0.000000376 15 6 -0.000000080 0.000000721 0.000000202 16 6 -0.000000219 0.000000969 -0.000000073 17 6 -0.000000257 0.000001140 0.000000470 18 6 -0.000000328 0.000001003 0.000001197 19 6 -0.000000560 0.000001177 0.000001124 20 6 -0.000000201 0.000001094 0.000000818 21 6 -0.000000077 0.000000324 -0.000000047 22 6 0.000000054 -0.000000108 -0.000000212 23 6 0.000000203 -0.000001015 -0.000000847 24 6 0.000000265 -0.000001098 -0.000000365 25 6 0.000000248 -0.000001682 0.000000012 26 6 0.000000241 -0.000002148 -0.000000256 27 6 0.000000406 -0.000002565 -0.000000097 28 6 0.000000391 -0.000002795 0.000000486 29 6 0.000000310 -0.000002406 0.000000907 30 6 0.000000316 -0.000001686 0.000000574 31 6 0.000000433 -0.000003333 0.000000664 32 1 -0.000000299 0.000002867 -0.000000979 33 1 -0.000000390 0.000002188 0.000000255 34 1 -0.000000076 0.000000855 -0.000000395 35 1 -0.000000252 0.000000804 0.000001425 36 1 -0.000000079 0.000000175 0.000000219 37 1 0.000000328 -0.000001141 -0.000001084 38 1 0.000000393 -0.000002047 -0.000000799 39 1 0.000000505 -0.000003013 -0.000000350 40 1 0.000000277 -0.000002440 0.000001212 41 1 0.000000176 -0.000001449 0.000000746 42 1 -0.000000192 0.000001073 0.000000012 43 1 -0.000000063 0.000001051 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 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 0.000000497 RMS 0.000000123 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 119 121 205 DE= -1.91D-11 DEPred=-1.90D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 9.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00026 0.00265 0.00369 0.00659 0.00868 Eigenvalues --- 0.01044 0.01566 0.01624 0.01697 0.01741 Eigenvalues --- 0.01826 0.01921 0.01974 0.02038 0.02096 Eigenvalues --- 0.02114 0.02142 0.02147 0.02170 0.02189 Eigenvalues --- 0.02204 0.02207 0.02256 0.02274 0.02363 Eigenvalues --- 0.02503 0.02549 0.02576 0.02623 0.02892 Eigenvalues --- 0.03201 0.03638 0.04864 0.05308 0.05686 Eigenvalues --- 0.05978 0.06162 0.06801 0.07083 0.07504 Eigenvalues --- 0.07882 0.08187 0.09168 0.10538 0.12294 Eigenvalues --- 0.13006 0.14415 0.15513 0.15849 0.15907 Eigenvalues --- 0.15974 0.15997 0.16006 0.16043 0.16093 Eigenvalues --- 0.16489 0.16915 0.18407 0.19216 0.21173 Eigenvalues --- 0.22009 0.22179 0.22862 0.23258 0.23847 Eigenvalues --- 0.24049 0.24353 0.24363 0.24830 0.24990 Eigenvalues --- 0.25376 0.25499 0.26002 0.27450 0.28614 Eigenvalues --- 0.29420 0.30688 0.31208 0.31850 0.32604 Eigenvalues --- 0.33240 0.34124 0.34424 0.34731 0.34892 Eigenvalues --- 0.35120 0.35223 0.35331 0.35362 0.35419 Eigenvalues --- 0.35454 0.35543 0.35643 0.35831 0.35984 Eigenvalues --- 0.36121 0.37743 0.40035 0.40402 0.42445 Eigenvalues --- 0.42540 0.44609 0.45667 0.46181 0.46364 Eigenvalues --- 0.47208 0.47380 0.48534 0.48884 0.50289 Eigenvalues --- 0.50802 0.51732 0.52022 0.52308 0.54681 Eigenvalues --- 0.55011 0.55992 0.57296 0.58989 0.61600 Eigenvalues --- 0.64313 0.74155 1.30542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.04812018D-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: 0.23618 0.76382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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3.07447 0.00000 0.00000 0.00001 0.00001 3.07448 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46938 D56 0.52757 0.00000 0.00000 0.00000 0.00001 0.52757 D57 1.24707 0.00000 0.00000 0.00001 0.00001 1.24708 D58 -2.03916 0.00000 0.00000 0.00001 0.00001 -2.03915 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.01694 D91 0.00712 0.00000 -0.00000 -0.00000 -0.00000 0.00712 D92 -3.12555 -0.00000 -0.00000 0.00000 -0.00000 -3.12555 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D99 3.12912 -0.00000 0.00000 -0.00000 0.00000 3.12912 D100 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 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 0.000009 0.000004 NO Predicted change in Energy=-2.651065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612520 5.315357 7.281433 2 9 0 -1.115684 7.945757 3.831391 3 9 0 3.888825 9.618393 3.864459 4 8 0 3.105115 5.629131 4.901140 5 1 0 3.257172 5.388173 3.965637 6 7 0 5.277054 7.434520 0.956557 7 7 0 4.369531 6.034437 2.467815 8 7 0 4.958081 7.079240 3.088880 9 7 0 2.047212 7.544770 8.477736 10 7 0 -0.367749 9.397644 15.460558 11 6 0 4.583860 6.293982 1.190475 12 6 0 5.490514 7.902989 2.173883 13 6 0 4.934250 7.174494 4.540270 14 6 0 3.530667 6.931673 5.060428 15 6 0 2.415895 8.011402 4.920371 16 6 0 1.057797 7.521366 4.582109 17 6 0 0.114222 8.377751 4.147398 18 6 0 0.348375 9.808753 4.259115 19 6 0 1.637465 10.186824 4.203010 20 6 0 2.661751 9.350701 4.358432 21 6 0 3.062556 7.583981 6.292784 22 6 0 2.279411 6.924846 7.358517 23 6 0 0.980537 5.534058 8.859940 24 6 0 1.311190 6.769198 9.346579 25 6 0 0.950141 7.317849 10.667413 26 6 0 0.332362 6.522242 11.641454 27 6 0 -0.010230 7.052509 12.874977 28 6 0 0.268343 8.396471 13.151353 29 6 0 0.890155 9.200389 12.190045 30 6 0 1.227064 8.659665 10.958183 31 6 0 -0.084007 8.951161 14.430553 32 1 0 4.227327 5.638164 0.409546 33 1 0 6.007529 8.813896 2.438651 34 1 0 0.825974 6.470162 4.700509 35 1 0 -0.477072 10.446072 4.570802 36 1 0 3.689883 8.376090 6.689429 37 1 0 0.405234 4.750888 9.331433 38 1 0 0.122374 5.476911 11.442714 39 1 0 -0.487509 6.433570 13.626204 40 1 0 1.104142 10.239993 12.411394 41 1 0 1.708371 9.272521 10.205462 42 1 0 5.317372 8.152152 4.821908 43 1 0 5.576981 6.395856 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947554 5.276733 0.000000 4 O 2.827028 4.932167 4.195608 0.000000 5 H 3.701984 5.067655 4.278315 0.977931 0.000000 6 N 7.610763 7.028025 3.892605 4.851442 4.161973 7 N 5.593666 5.966579 3.876394 2.772020 1.974454 8 N 5.646376 6.180032 2.862189 2.969948 2.553723 9 N 2.567173 5.635000 5.382729 4.192954 5.145284 10 N 9.353322 11.743293 12.354621 11.737282 12.702328 11 C 6.847360 6.495198 4.322611 4.049414 3.206574 12 C 6.915327 6.811095 2.892415 4.277674 3.810839 13 C 4.690869 6.139956 2.742676 2.421593 2.516692 14 C 3.350318 4.911973 2.962614 1.379523 1.912004 15 C 3.672694 3.696247 2.422167 2.480042 2.915577 16 C 3.529950 2.338313 3.595450 2.806037 3.125348 17 C 4.630910 1.341323 3.983325 4.131402 4.341515 18 C 5.560853 2.407732 3.567461 5.047877 5.299883 19 C 5.762682 3.569358 2.346562 4.838796 5.070192 20 C 5.092035 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862821 3.273883 2.399984 3.205474 22 C 1.743887 5.000955 4.696152 2.898166 3.850846 23 C 1.714327 5.957914 7.077765 4.493880 5.399866 24 C 2.543478 6.139325 6.694457 4.927458 5.886307 25 C 3.989183 7.168898 7.759417 6.383226 7.345736 26 C 4.701613 8.069717 9.094847 7.342863 8.292093 27 C 6.077725 9.154582 10.147700 8.678332 9.634431 28 C 6.764321 9.432941 10.042279 9.152674 10.117328 29 C 6.301568 8.687036 8.859014 8.413564 9.368920 30 C 4.985124 7.535867 7.637084 7.028440 7.982462 31 C 8.197999 10.696608 11.308003 10.583765 11.548716 32 H 7.359636 6.751428 5.281404 4.629672 3.694520 33 H 7.416766 7.309826 2.677508 4.962922 4.650992 34 H 2.934859 2.588974 4.471174 2.437636 2.760699 35 H 6.167508 2.684423 4.499447 6.011997 6.316102 36 H 3.746197 5.607767 3.092467 3.329522 4.066193 37 H 2.445131 6.539942 8.106529 5.261954 6.109947 38 H 4.422996 8.096927 9.421676 7.191113 8.108114 39 H 6.776182 9.930745 11.161858 9.469995 10.413552 40 H 7.129305 9.154650 9.010602 9.037027 9.975295 41 H 4.921207 7.096787 6.714338 6.584908 7.511482 42 H 5.274713 6.512138 2.259937 3.356486 3.552071 43 H 4.719452 6.961885 3.799335 2.588718 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186096 6.617660 6.142446 0.000000 10 N 15.687056 14.232511 13.667402 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420325 12 C 1.321707 2.198747 1.341367 7.191885 14.597568 13 C 3.609450 2.431812 1.454708 4.896502 12.341243 14 C 4.488260 2.868861 2.438501 3.775516 11.377231 15 C 4.922483 3.706766 3.268943 3.606732 10.989354 16 C 5.563659 4.201045 4.199693 4.019378 11.130735 17 C 6.142149 5.140017 5.125384 4.814783 11.369260 18 C 6.390285 5.798613 5.483528 5.080200 11.231838 19 C 5.600111 5.264732 4.682398 5.041986 11.461940 20 C 4.699395 4.181932 3.470508 4.539571 11.508140 21 C 5.779417 4.328933 3.756698 2.409663 9.955122 22 C 7.087364 5.392624 5.042709 1.300335 8.874979 23 C 9.194307 7.252235 7.177296 2.307994 7.766166 24 C 9.303935 7.563776 7.249465 1.377726 6.863550 25 C 10.631863 8.976234 8.576403 2.459623 5.388564 26 C 11.808864 10.034558 9.739304 3.741041 4.831527 27 C 13.044157 11.337010 10.975086 4.879663 3.508947 28 C 13.218380 11.684902 11.179539 5.072718 2.596034 29 C 12.188291 10.800513 10.192080 4.226239 3.509628 30 C 10.859831 9.426201 8.851224 2.840467 4.833159 31 C 14.580458 13.093830 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572265 16.179660 33 H 2.152411 3.226342 2.129124 7.332485 14.510514 34 H 5.895700 4.210887 4.476900 4.112620 11.214891 35 H 7.432508 6.882923 6.562967 5.482125 10.940656 36 H 6.022581 4.875170 4.031637 2.566613 9.718059 37 H 10.053609 8.029471 8.069641 3.351218 7.730202 38 H 11.847466 9.944747 9.784583 4.095380 5.635196 39 H 13.955359 12.176198 11.878828 5.845195 3.487826 40 H 12.509883 11.279372 10.571304 4.860790 3.489042 41 H 10.082460 8.799895 8.125075 2.466774 5.651722 42 H 3.931610 3.305280 2.069690 4.942463 12.126530 43 H 4.146898 2.792814 2.085987 5.114036 12.434273 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621684 1.516433 0.000000 15 C 4.643460 4.124103 2.680858 1.558251 0.000000 16 C 5.044083 5.059068 3.892166 2.586816 1.482898 17 C 5.750057 5.746710 4.983457 3.820585 2.455484 18 C 6.301547 5.867003 5.296094 4.364250 2.818222 19 C 5.736796 4.917239 4.478467 3.862044 2.419302 20 C 4.803539 3.856167 3.151696 2.664490 1.473073 21 C 5.478323 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176437 3.879821 2.616659 2.672786 23 C 8.507768 8.405658 6.081318 4.784641 4.870081 24 C 8.801036 8.378532 6.032531 4.829448 4.728082 25 C 10.201204 9.648701 7.309963 6.184378 5.971427 26 C 11.284959 10.869586 8.487027 7.328486 7.192473 27 C 12.578100 12.062127 9.691754 8.580194 8.371458 28 C 12.888240 12.166324 9.869886 8.845986 8.515241 29 C 11.961656 11.098201 8.886958 7.934156 7.522615 30 C 10.595879 9.793543 7.559006 6.563236 6.187790 31 C 14.288081 13.505551 11.231970 10.244191 9.878068 32 H 1.080307 3.136552 4.463511 4.877417 5.409351 33 H 3.151943 1.080351 2.873390 4.068332 4.438779 34 H 5.145200 5.494976 4.171293 2.767291 2.225221 35 H 7.367461 6.915531 6.323492 5.352822 3.797246 36 H 5.947509 4.884286 2.758834 2.182965 2.210342 37 H 9.279938 9.328791 7.024322 5.724128 5.842189 38 H 11.210748 10.982441 8.583687 7.380134 7.363752 39 H 13.430772 13.001985 10.606538 9.474512 9.311866 40 H 12.393082 11.380180 9.274783 8.418415 7.924819 41 H 9.920188 8.982566 6.848534 5.938999 5.479344 42 H 4.144652 2.665351 1.087160 2.176873 2.906557 43 H 3.899537 3.168860 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636169 3.731679 4.056131 3.629439 2.650219 22 C 3.091378 4.136455 4.653183 4.583646 3.877043 23 C 4.717541 5.571817 6.311913 6.615647 6.136515 24 C 4.830128 5.572401 6.004015 6.184086 5.776658 25 C 6.089658 6.658284 6.901667 7.105768 6.845826 26 C 7.166510 7.723431 8.080864 8.394219 8.152831 27 C 8.374495 8.828498 9.053096 9.367061 9.216979 28 C 8.649912 9.005293 9.004046 9.227822 9.162664 29 C 7.792812 8.121759 7.972659 8.082342 8.030897 30 C 6.479096 6.906857 6.853467 6.937795 6.789151 31 C 10.016979 10.301037 10.216681 10.444757 10.447317 32 H 5.568003 6.196331 6.874538 6.464369 5.641601 33 H 5.546611 6.151513 6.027425 4.908702 3.894605 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387172 4.373172 3.697764 2.727722 37 H 5.536918 6.333485 7.163354 7.574200 7.140090 38 H 7.219606 7.850896 8.391664 8.768813 8.464144 39 H 9.239423 9.694828 9.991643 10.363350 10.213672 40 H 8.287991 8.528864 8.198586 8.225863 8.250284 41 H 5.925529 6.327880 6.123413 6.072101 5.924762 42 H 4.312699 5.251536 5.268016 4.250251 2.950195 43 H 4.672541 5.867713 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475120 0.000000 26 C 6.098321 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405432 3.778360 2.421994 28 C 7.450351 6.306110 5.207385 4.267535 2.792531 29 C 6.489206 5.518314 4.953762 3.764740 2.421976 30 C 5.127580 4.132145 3.772641 2.485601 1.400608 31 C 8.831383 7.726926 6.621298 5.705640 4.230649 32 H 6.305187 7.330629 9.053267 9.468561 10.898859 33 H 5.003988 6.455421 8.789820 8.599759 9.773835 34 H 2.962808 3.063368 4.266268 4.680899 6.028095 35 H 4.866801 5.269590 6.682006 6.286917 6.999384 36 H 1.085497 2.131483 4.486515 3.911615 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293345 4.840454 2.722211 2.734423 2.162254 39 H 8.228333 6.868850 5.067698 4.654370 3.406352 40 H 6.951775 6.156543 5.896943 4.634910 3.406481 41 H 4.471469 3.734001 4.039341 2.676203 2.146871 42 H 2.751452 4.143654 6.478291 6.199573 7.344297 43 H 3.083852 4.111742 6.089261 6.130087 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624810 12.751718 11.375622 33 H 11.052185 12.175089 12.160365 11.019373 9.770315 34 H 6.958670 8.237735 8.685527 7.971914 6.641783 35 H 8.126854 8.982958 8.853381 7.840529 6.847917 36 H 6.263566 7.328281 7.311895 6.226936 4.936411 37 H 2.911907 4.245795 5.282121 5.310826 4.312801 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603089 9.718254 9.743307 8.659590 7.392027 43 H 8.494888 9.710516 9.964009 9.061155 7.747527 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451073 4.167933 0.000000 34 H 10.082518 5.538392 6.120262 0.000000 35 H 9.980178 7.909703 7.018555 4.186002 0.000000 36 H 8.631220 6.871827 4.861303 3.973706 5.112428 37 H 6.624400 9.746575 9.767507 4.957659 7.475104 38 H 4.586958 11.773166 11.262490 6.851199 8.501474 39 H 2.673584 14.054978 13.153434 9.021896 9.904574 40 H 2.673909 13.227830 11.204132 8.587593 8.001100 41 H 4.600791 10.747728 8.889120 6.239900 6.156523 42 H 11.051668 5.193965 2.567905 4.797550 6.237043 43 H 11.325490 4.806535 3.519910 4.758671 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612570 2.250473 0.000000 39 H 8.327235 4.698241 2.460647 0.000000 40 H 6.549892 6.332844 4.958746 4.300927 0.000000 41 H 4.134304 4.786152 4.295676 4.958125 2.483391 42 H 2.487268 7.485554 8.830628 10.684840 8.928084 43 H 3.236233 6.968633 8.521859 10.577411 9.502955 41 42 43 41 H 0.000000 42 H 6.577444 0.000000 43 H 7.124301 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327112882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000010 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2105 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3266 346. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000128 -0.000000237 -0.000000968 2 9 -0.000000232 0.000001111 0.000000369 3 9 -0.000000300 0.000001411 0.000000783 4 8 -0.000000003 0.000000921 -0.000000899 5 1 -0.000000082 0.000001322 -0.000001033 6 7 -0.000000423 0.000002769 -0.000000352 7 7 -0.000000200 0.000002007 -0.000000759 8 7 -0.000000291 0.000001725 -0.000000437 9 7 0.000000082 -0.000000675 -0.000000007 10 7 0.000000475 -0.000003785 0.000000913 11 6 -0.000000375 0.000002726 -0.000000661 12 6 -0.000000268 0.000002117 -0.000000099 13 6 -0.000000156 0.000001177 -0.000000384 14 6 -0.000000091 0.000000826 -0.000000376 15 6 -0.000000146 0.000000935 0.000000149 16 6 -0.000000163 0.000000904 0.000000085 17 6 -0.000000237 0.000001142 0.000000488 18 6 -0.000000317 0.000000940 0.000001010 19 6 -0.000000322 0.000001211 0.000001144 20 6 -0.000000337 0.000001063 0.000000737 21 6 0.000000000 0.000000289 -0.000000071 22 6 0.000000042 -0.000000200 -0.000000206 23 6 0.000000302 -0.000000898 -0.000000809 24 6 0.000000232 -0.000001045 -0.000000313 25 6 0.000000273 -0.000001656 -0.000000017 26 6 0.000000424 -0.000002132 -0.000000347 27 6 0.000000440 -0.000002690 -0.000000078 28 6 0.000000393 -0.000002792 0.000000425 29 6 0.000000269 -0.000002311 0.000000773 30 6 0.000000207 -0.000001832 0.000000486 31 6 0.000000435 -0.000003337 0.000000851 32 1 -0.000000357 0.000002919 -0.000000973 33 1 -0.000000370 0.000002139 0.000000255 34 1 -0.000000094 0.000000863 -0.000000377 35 1 -0.000000325 0.000000845 0.000001385 36 1 -0.000000055 0.000000181 0.000000237 37 1 0.000000339 -0.000001131 -0.000001097 38 1 0.000000449 -0.000002052 -0.000000759 39 1 0.000000529 -0.000003018 -0.000000300 40 1 0.000000223 -0.000002411 0.000001214 41 1 0.000000137 -0.000001440 0.000000745 42 1 -0.000000182 0.000001079 0.000000021 43 1 -0.000000053 0.000001020 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003785 RMS 0.000001121 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 0.000000045 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 119 121 206 DE= 3.64D-11 DEPred=-2.65D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00051 0.00267 0.00415 0.00668 0.00868 Eigenvalues --- 0.01113 0.01568 0.01625 0.01709 0.01757 Eigenvalues --- 0.01826 0.01921 0.01974 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02154 0.02182 0.02191 Eigenvalues --- 0.02206 0.02207 0.02256 0.02275 0.02364 Eigenvalues --- 0.02505 0.02569 0.02579 0.02625 0.02959 Eigenvalues --- 0.03204 0.03644 0.04888 0.05336 0.05702 Eigenvalues --- 0.06007 0.06169 0.06801 0.07129 0.07507 Eigenvalues --- 0.07882 0.08213 0.09177 0.10576 0.12390 Eigenvalues --- 0.13006 0.14409 0.15520 0.15855 0.15914 Eigenvalues --- 0.15976 0.15997 0.16006 0.16042 0.16098 Eigenvalues --- 0.16492 0.16974 0.18407 0.19336 0.21187 Eigenvalues --- 0.22008 0.22204 0.22878 0.23252 0.23855 Eigenvalues --- 0.24047 0.24354 0.24414 0.24831 0.24990 Eigenvalues --- 0.25390 0.25583 0.26042 0.27582 0.28683 Eigenvalues --- 0.29526 0.30735 0.31392 0.31907 0.32604 Eigenvalues --- 0.33275 0.34288 0.34440 0.34735 0.34918 Eigenvalues --- 0.35122 0.35267 0.35337 0.35364 0.35419 Eigenvalues --- 0.35454 0.35545 0.35660 0.35833 0.35987 Eigenvalues --- 0.36127 0.38218 0.40002 0.40349 0.42438 Eigenvalues --- 0.42541 0.44921 0.45667 0.46217 0.46374 Eigenvalues --- 0.47162 0.47608 0.48665 0.48960 0.50301 Eigenvalues --- 0.50779 0.51718 0.52023 0.52291 0.54568 Eigenvalues --- 0.55067 0.55928 0.57294 0.59064 0.61616 Eigenvalues --- 0.64313 0.74823 1.30479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.09006012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88991 0.11009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 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1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 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2.64564 D73 2.73690 -0.00000 0.00000 0.00001 0.00001 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12654 D76 3.00203 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19189 0.00000 0.00000 0.00001 0.00001 1.19189 D78 -1.96272 0.00000 0.00000 0.00001 0.00001 -1.96272 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74183 D80 0.38673 0.00000 0.00000 0.00001 0.00001 0.38674 D81 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12684 0.00000 0.00000 -0.00000 -0.00000 -3.12684 D84 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D85 -3.01781 0.00000 -0.00000 -0.00000 -0.00000 -3.01781 D86 0.12469 0.00000 0.00000 -0.00000 -0.00000 0.12468 D87 0.13189 0.00000 0.00000 -0.00000 -0.00000 0.13189 D88 -3.00880 0.00000 0.00000 -0.00000 -0.00000 -3.00881 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D91 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D92 -3.12555 0.00000 0.00000 -0.00000 -0.00000 -3.12555 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D99 3.12912 0.00000 -0.00000 0.00000 0.00000 3.12912 D100 -0.00812 -0.00000 -0.00000 0.00000 0.00000 -0.00812 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.078616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612532 5.315349 7.281440 2 9 0 -1.115674 7.945748 3.831384 3 9 0 3.888836 9.618393 3.864481 4 8 0 3.105118 5.629126 4.901142 5 1 0 3.257168 5.388173 3.965636 6 7 0 5.277036 7.434538 0.956555 7 7 0 4.369511 6.034450 2.467808 8 7 0 4.958075 7.079244 3.088877 9 7 0 2.047217 7.544765 8.477739 10 7 0 -0.367765 9.397656 15.460550 11 6 0 4.583833 6.294005 1.190469 12 6 0 5.490509 7.902995 2.173883 13 6 0 4.934253 7.174488 4.540268 14 6 0 3.530673 6.931668 5.060431 15 6 0 2.415901 8.011398 4.920378 16 6 0 1.057803 7.521361 4.582115 17 6 0 0.114230 8.377744 4.147394 18 6 0 0.348382 9.808747 4.259105 19 6 0 1.637472 10.186821 4.203008 20 6 0 2.661757 9.350698 4.358440 21 6 0 3.062564 7.583975 6.292789 22 6 0 2.279420 6.924840 7.358522 23 6 0 0.980547 5.534052 8.859946 24 6 0 1.311196 6.769194 9.346583 25 6 0 0.950143 7.317848 10.667414 26 6 0 0.332360 6.522243 11.641455 27 6 0 -0.010237 7.052514 12.874975 28 6 0 0.268336 8.396476 13.151349 29 6 0 0.890153 9.200392 12.190042 30 6 0 1.227066 8.659664 10.958182 31 6 0 -0.084019 8.951170 14.430547 32 1 0 4.227288 5.638196 0.409537 33 1 0 6.007534 8.813896 2.438654 34 1 0 0.825980 6.470158 4.700520 35 1 0 -0.477068 10.446066 4.570782 36 1 0 3.689893 8.376082 6.689433 37 1 0 0.405246 4.750882 9.331440 38 1 0 0.122371 5.476913 11.442716 39 1 0 -0.487520 6.433577 13.626202 40 1 0 1.104141 10.239996 12.411390 41 1 0 1.708377 9.272518 10.205463 42 1 0 5.317381 8.152143 4.821910 43 1 0 5.576984 6.395844 4.960042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827028 4.932160 4.195608 0.000000 5 H 3.701984 5.067638 4.278317 0.977931 0.000000 6 N 7.610764 7.027995 3.892603 4.851444 4.161976 7 N 5.593665 5.966544 3.876388 2.772019 1.974454 8 N 5.646377 6.180014 2.862186 2.969948 2.553725 9 N 2.567173 5.635005 5.382717 4.192955 5.145284 10 N 9.353322 11.743292 12.354602 11.737283 12.702328 11 C 6.847359 6.495157 4.322605 4.049414 3.206575 12 C 6.915328 6.811078 2.892416 4.277676 3.810842 13 C 4.690869 6.139949 2.742673 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480043 2.915574 16 C 3.529954 2.338312 3.595453 2.806035 3.125339 17 C 4.630920 1.341323 3.983327 4.131398 4.341501 18 C 5.560864 2.407731 3.567461 5.047874 5.299871 19 C 5.762691 3.569359 2.346561 4.838797 5.070185 20 C 5.092037 4.064562 1.349584 3.786976 4.026215 21 C 2.868220 4.862825 3.273875 2.399984 3.205473 22 C 1.743887 5.000962 4.696144 2.898167 3.850846 23 C 1.714327 5.957924 7.077758 4.493882 5.399866 24 C 2.543478 6.139332 6.694446 4.927459 5.886307 25 C 3.989183 7.168903 7.759403 6.383228 7.345737 26 C 4.701613 8.069720 9.094833 7.342865 8.292094 27 C 6.077726 9.154584 10.147685 8.678334 9.634432 28 C 6.764321 9.432942 10.042262 9.152676 10.117328 29 C 6.301568 8.687039 8.858995 8.413565 9.368918 30 C 4.985124 7.535872 7.637066 7.028441 7.982460 31 C 8.198000 10.696609 11.307984 10.583767 11.548716 32 H 7.359635 6.751376 5.281397 4.629672 3.694520 33 H 7.416768 7.309820 2.677514 4.962924 4.650996 34 H 2.934859 2.588973 4.471178 2.437633 2.760692 35 H 6.167524 2.684421 4.499447 6.011997 6.316090 36 H 3.746197 5.607773 3.092453 3.329522 4.066193 37 H 2.445131 6.539953 8.106523 5.261955 6.109947 38 H 4.422997 8.096931 9.421665 7.191116 8.108117 39 H 6.776183 9.930746 11.161843 9.469998 10.413554 40 H 7.129305 9.154653 9.010581 9.037027 9.975293 41 H 4.921207 7.096792 6.714319 6.584907 7.511479 42 H 5.274712 6.512138 2.259934 3.356485 3.552071 43 H 4.719452 6.961877 3.799331 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617656 6.142445 0.000000 10 N 15.687048 14.232507 13.667402 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420317 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454707 4.896505 12.341249 14 C 4.488259 2.868857 2.438500 3.775516 11.377231 15 C 4.922475 3.706753 3.268938 3.606729 10.989346 16 C 5.563645 4.201024 4.199684 4.019375 11.130726 17 C 6.142122 5.139985 5.125368 4.814787 11.369258 18 C 6.390253 5.798580 5.483510 5.080209 11.231840 19 C 5.600084 5.264706 4.682384 5.041991 11.461937 20 C 4.699380 4.181914 3.470500 4.539567 11.508129 21 C 5.779413 4.328927 3.756696 2.409663 9.955121 22 C 7.087361 5.392621 5.042708 1.300335 8.874979 23 C 9.194306 7.252234 7.177296 2.307994 7.766167 24 C 9.303931 7.563774 7.249465 1.377726 6.863550 25 C 10.631859 8.976231 8.576403 2.459623 5.388564 26 C 11.808861 10.034557 9.739306 3.741041 4.831527 27 C 13.044153 11.337009 10.975088 4.879663 3.508948 28 C 13.218374 11.684898 11.179539 5.072717 2.596034 29 C 12.188282 10.800507 10.192079 4.226239 3.509628 30 C 10.859823 9.426196 8.851222 2.840466 4.833159 31 C 14.580451 13.093827 12.552302 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572257 16.179648 33 H 2.152411 3.226342 2.129124 7.332486 14.510513 34 H 5.895694 4.210873 4.476895 4.112613 11.214879 35 H 7.432473 6.882890 6.562950 5.482142 10.940665 36 H 6.022576 4.875165 4.031635 2.566614 9.718060 37 H 10.053609 8.029470 8.069642 3.351218 7.730203 38 H 11.847466 9.944749 9.784587 4.095380 5.635197 39 H 13.955357 12.176199 11.878830 5.845195 3.487826 40 H 12.509872 11.279365 10.571302 4.860789 3.489042 41 H 10.082450 8.799887 8.125071 2.466773 5.651722 42 H 3.931610 3.305280 2.069690 4.942465 12.126534 43 H 4.146899 2.792817 2.085987 5.114045 12.434290 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621684 1.516433 0.000000 15 C 4.643446 4.124100 2.680859 1.558252 0.000000 16 C 5.044061 5.059062 3.892163 2.586814 1.482898 17 C 5.750020 5.746695 4.983452 3.820583 2.455483 18 C 6.301506 5.866985 5.296092 4.364251 2.818222 19 C 5.736763 4.917225 4.478466 3.862047 2.419304 20 C 4.803519 3.856160 3.151696 2.664491 1.473072 21 C 5.478316 4.791876 2.596580 1.470828 1.576191 22 C 6.614617 6.176437 3.879823 2.616659 2.672786 23 C 8.507766 8.405658 6.081319 4.784641 4.870080 24 C 8.801031 8.378531 6.032534 4.829448 4.728079 25 C 10.201199 9.648700 7.309967 6.184378 5.971423 26 C 11.284956 10.869587 8.487032 7.328487 7.192469 27 C 12.578096 12.062127 9.691760 8.580195 8.371452 28 C 12.888233 12.166322 9.869892 8.845986 8.515234 29 C 11.961646 11.098197 8.886962 7.934155 7.522608 30 C 10.595870 9.793540 7.559009 6.563235 6.187783 31 C 14.288073 13.505549 11.231975 10.244191 9.878061 32 H 1.080307 3.136551 4.463511 4.877413 5.409334 33 H 3.151943 1.080351 2.873390 4.068334 4.438782 34 H 5.145187 5.494975 4.171291 2.767289 2.225221 35 H 7.367418 6.915512 6.323492 5.352825 3.797248 36 H 5.947502 4.884283 2.758835 2.182964 2.210341 37 H 9.279937 9.328791 7.024323 5.724128 5.842189 38 H 11.210748 10.982443 8.583692 7.380136 7.363749 39 H 13.430769 13.001986 10.606544 9.474513 9.311861 40 H 12.393070 11.380174 9.274787 8.418414 7.924811 41 H 9.920176 8.982560 6.848536 5.938997 5.479337 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454329 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629446 2.650219 22 C 3.091379 4.136462 4.653194 4.583654 3.877043 23 C 4.717543 5.571825 6.311924 6.615654 6.136514 24 C 4.830126 5.572407 6.004026 6.184092 5.776655 25 C 6.089653 6.658287 6.901676 7.105771 6.845820 26 C 7.166505 7.723433 8.080870 8.394221 8.152825 27 C 8.374488 8.828499 9.053102 9.367061 9.216972 28 C 8.649905 9.005293 9.004051 9.227821 9.162655 29 C 7.792805 8.121760 7.972665 8.082342 8.030888 30 C 6.479091 6.906860 6.853475 6.937797 6.789143 31 C 10.016972 10.301036 10.216684 10.444755 10.447308 32 H 5.567975 6.196285 6.874487 6.464329 5.641577 33 H 5.546612 6.151508 6.027418 4.908697 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432872 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373182 3.697772 2.727722 37 H 5.536920 6.333495 7.163367 7.574208 7.140090 38 H 7.219602 7.850899 8.391671 8.768816 8.464140 39 H 9.239416 9.694828 9.991647 10.363350 10.213665 40 H 8.287984 8.528865 8.198592 8.225862 8.250274 41 H 5.925524 6.327884 6.123422 6.072103 5.924754 42 H 4.312700 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539645 1.475120 0.000000 26 C 6.098322 4.721932 3.022162 2.507099 1.401213 27 C 7.283525 5.974117 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207385 4.267535 2.792531 29 C 6.489205 5.518314 4.953762 3.764740 2.421976 30 C 5.127579 4.132144 3.772641 2.485601 1.400608 31 C 8.831382 7.726926 6.621298 5.705641 4.230650 32 H 6.305179 7.330623 9.053264 9.468555 10.898851 33 H 5.003989 6.455422 8.789822 8.599760 9.773836 34 H 2.962806 3.063364 4.266264 4.680893 6.028086 35 H 4.866813 5.269607 6.682025 6.286935 6.999401 36 H 1.085497 2.131483 4.486515 3.911615 4.944737 37 H 4.931649 3.482963 1.080108 2.212365 2.944666 38 H 6.293346 4.840454 2.722211 2.734423 2.162254 39 H 8.228333 6.868851 5.067698 4.654370 3.406352 40 H 6.951774 6.156543 5.896943 4.634909 3.406481 41 H 4.471467 3.733999 4.039341 2.676202 2.146870 42 H 2.751453 4.143655 6.478291 6.199575 7.344299 43 H 3.083857 4.111748 6.089266 6.130095 7.404853 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920906 13.241754 13.624800 12.751706 11.375611 33 H 11.052186 12.175090 12.160365 11.019371 9.770314 34 H 6.958661 8.237725 8.685516 7.971903 6.641773 35 H 8.126868 8.982970 8.853394 7.840544 6.847933 36 H 6.263567 7.328282 7.311896 6.226936 4.936412 37 H 2.911907 4.245795 5.282122 5.310827 4.312802 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603093 9.718258 9.743311 8.659593 7.392029 43 H 8.494901 9.710531 9.964024 9.061168 7.747538 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082507 5.538374 6.120265 0.000000 35 H 9.980189 7.909648 7.018548 4.186001 0.000000 36 H 8.631221 6.871820 4.861302 3.973704 5.112444 37 H 6.624401 9.746573 9.767508 4.957656 7.475123 38 H 4.586958 11.773164 11.262493 6.851191 8.501488 39 H 2.673585 14.054974 13.153436 9.021886 9.904586 40 H 2.673909 13.227815 11.204129 8.587582 8.001114 41 H 4.600792 10.747714 8.889117 6.239891 6.156542 42 H 11.051672 5.193964 2.567906 4.797550 6.237050 43 H 11.325506 4.806538 3.519907 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612571 2.250473 0.000000 39 H 8.327237 4.698242 2.460647 0.000000 40 H 6.549892 6.332845 4.958746 4.300927 0.000000 41 H 4.134304 4.786153 4.295675 4.958125 2.483391 42 H 2.487269 7.485553 8.830632 10.684844 8.928087 43 H 3.236239 6.968636 8.521872 10.577427 9.502969 41 42 43 41 H 0.000000 42 H 6.577445 0.000000 43 H 7.124311 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270211 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7333368774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000019 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2493 1748. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000000161 -0.000000898 2 9 -0.000000235 0.000001146 0.000000389 3 9 -0.000000357 0.000001405 0.000000730 4 8 -0.000000053 0.000000901 -0.000000908 5 1 -0.000000078 0.000001332 -0.000000992 6 7 -0.000000368 0.000002711 -0.000000248 7 7 -0.000000237 0.000002054 -0.000000885 8 7 -0.000000189 0.000001839 -0.000000410 9 7 0.000000163 -0.000000666 -0.000000028 10 7 0.000000497 -0.000003803 0.000001008 11 6 -0.000000266 0.000002474 -0.000000745 12 6 -0.000000442 0.000002302 -0.000000107 13 6 -0.000000123 0.000001137 -0.000000351 14 6 -0.000000108 0.000000931 -0.000000361 15 6 -0.000000162 0.000000759 0.000000219 16 6 -0.000000158 0.000000987 0.000000004 17 6 -0.000000233 0.000000937 0.000000466 18 6 -0.000000350 0.000001170 0.000001118 19 6 -0.000000333 0.000001048 0.000001158 20 6 -0.000000214 0.000001144 0.000000686 21 6 -0.000000092 0.000000338 -0.000000088 22 6 0.000000095 -0.000000163 -0.000000368 23 6 0.000000205 -0.000000913 -0.000000815 24 6 0.000000199 -0.000001150 -0.000000256 25 6 0.000000278 -0.000001693 -0.000000042 26 6 0.000000364 -0.000002158 -0.000000272 27 6 0.000000483 -0.000002573 -0.000000026 28 6 0.000000375 -0.000002744 0.000000561 29 6 0.000000213 -0.000002383 0.000000849 30 6 0.000000209 -0.000001700 0.000000566 31 6 0.000000497 -0.000003435 0.000000471 32 1 -0.000000307 0.000002877 -0.000000973 33 1 -0.000000398 0.000002122 0.000000263 34 1 -0.000000082 0.000000876 -0.000000401 35 1 -0.000000321 0.000000843 0.000001439 36 1 -0.000000070 0.000000181 0.000000230 37 1 0.000000326 -0.000001135 -0.000001080 38 1 0.000000441 -0.000002065 -0.000000766 39 1 0.000000559 -0.000003033 -0.000000335 40 1 0.000000228 -0.000002431 0.000001183 41 1 0.000000121 -0.000001432 0.000000742 42 1 -0.000000176 0.000001074 0.000000027 43 1 -0.000000077 0.000001050 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003803 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 0.000000360 RMS 0.000000051 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 119 121 207 DE= -1.00D-11 DEPred=-1.08D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00062 0.00272 0.00408 0.00666 0.00868 Eigenvalues --- 0.01130 0.01573 0.01630 0.01714 0.01781 Eigenvalues --- 0.01827 0.01925 0.01974 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02221 0.02256 0.02275 0.02368 Eigenvalues --- 0.02505 0.02574 0.02579 0.02625 0.02998 Eigenvalues --- 0.03233 0.03645 0.04912 0.05369 0.05706 Eigenvalues --- 0.06004 0.06156 0.06801 0.07122 0.07504 Eigenvalues --- 0.07883 0.08206 0.09177 0.10587 0.12432 Eigenvalues --- 0.13015 0.14407 0.15520 0.15868 0.15928 Eigenvalues --- 0.15980 0.15999 0.16007 0.16044 0.16103 Eigenvalues --- 0.16492 0.17023 0.18409 0.19379 0.21185 Eigenvalues --- 0.22008 0.22220 0.22904 0.23254 0.23873 Eigenvalues --- 0.24047 0.24353 0.24426 0.24831 0.24991 Eigenvalues --- 0.25401 0.25642 0.26063 0.27659 0.28798 Eigenvalues --- 0.29602 0.30724 0.31459 0.32003 0.32604 Eigenvalues --- 0.33297 0.34345 0.34495 0.34736 0.34923 Eigenvalues --- 0.35122 0.35286 0.35339 0.35366 0.35421 Eigenvalues --- 0.35454 0.35551 0.35665 0.35833 0.35989 Eigenvalues --- 0.36133 0.38467 0.39851 0.40331 0.42441 Eigenvalues --- 0.42544 0.45084 0.45673 0.46239 0.46392 Eigenvalues --- 0.47125 0.47797 0.48721 0.49183 0.50383 Eigenvalues --- 0.50774 0.51735 0.52058 0.52267 0.54584 Eigenvalues --- 0.55151 0.55847 0.57220 0.59136 0.61530 Eigenvalues --- 0.64313 0.73640 1.30383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.58007152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.24568584D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 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2.07960 A44 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 -0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07924 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 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-0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00001 0.00001 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00001 -0.00001 -2.87811 D48 0.27821 -0.00000 0.00000 -0.00001 -0.00001 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00001 -0.00001 -0.28933 D50 2.86698 -0.00000 0.00000 -0.00001 -0.00001 2.86698 D51 2.28820 -0.00000 0.00000 -0.00002 -0.00002 2.28818 D52 -0.83869 -0.00000 0.00000 -0.00001 -0.00001 -0.83870 D53 0.07751 0.00000 0.00000 0.00002 0.00002 0.07753 D54 3.07447 0.00000 0.00000 0.00001 0.00001 3.07448 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46938 D56 0.52756 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24706 0.00000 0.00000 0.00002 0.00002 1.24708 D58 -2.03916 0.00000 0.00000 0.00002 0.00002 -2.03915 D59 -0.20141 0.00000 0.00000 0.00001 0.00001 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55544 D61 2.32336 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 0.00000 0.00000 0.00001 0.00001 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00001 -0.00001 -0.12656 D76 3.00203 -0.00000 0.00000 -0.00002 -0.00002 3.00202 D77 1.19189 0.00000 0.00000 -0.00001 -0.00001 1.19188 D78 -1.96272 -0.00000 0.00000 -0.00002 -0.00002 -1.96273 D79 -2.74183 0.00000 0.00000 -0.00001 -0.00001 -2.74185 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12684 -0.00000 0.00000 0.00001 0.00001 -3.12683 D84 0.00698 0.00000 0.00000 0.00001 0.00001 0.00699 D85 -3.01781 0.00000 0.00000 0.00008 0.00008 -3.01773 D86 0.12468 0.00000 0.00000 0.00008 0.00008 0.12476 D87 0.13189 0.00000 0.00000 0.00008 0.00008 0.13197 D88 -3.00881 0.00000 0.00000 0.00008 0.00008 -3.00872 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01694 -0.00000 0.00000 0.00001 0.00001 0.01695 D91 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12555 0.00000 0.00000 0.00001 0.00001 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 -0.00000 0.00000 -0.00001 -0.00001 3.12911 D100 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.029470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612482 5.315368 7.281420 2 9 0 -1.115681 7.945794 3.831373 3 9 0 3.888841 9.618387 3.864462 4 8 0 3.105095 5.629129 4.901136 5 1 0 3.257153 5.388173 3.965632 6 7 0 5.277078 7.434507 0.956566 7 7 0 4.369528 6.034431 2.467816 8 7 0 4.958084 7.079228 3.088886 9 7 0 2.047204 7.544769 8.477734 10 7 0 -0.367730 9.397632 15.460569 11 6 0 4.583871 6.293975 1.190478 12 6 0 5.490532 7.902972 2.173894 13 6 0 4.934244 7.174480 4.540276 14 6 0 3.530658 6.931668 5.060427 15 6 0 2.415895 8.011406 4.920367 16 6 0 1.057794 7.521383 4.582098 17 6 0 0.114227 8.377777 4.147387 18 6 0 0.348392 9.808777 4.259109 19 6 0 1.637486 10.186837 4.203010 20 6 0 2.661764 9.350705 4.358432 21 6 0 3.062546 7.583978 6.292782 22 6 0 2.279393 6.924848 7.358512 23 6 0 0.980504 5.534068 8.859930 24 6 0 1.311176 6.769200 9.346575 25 6 0 0.950136 7.317848 10.667413 26 6 0 0.332434 6.522218 11.641484 27 6 0 -0.010153 7.052483 12.875009 28 6 0 0.268351 8.396465 13.151358 29 6 0 0.890088 9.200406 12.190022 30 6 0 1.226992 8.659684 10.958157 31 6 0 -0.083993 8.951151 14.430561 32 1 0 4.227338 5.638161 0.409546 33 1 0 6.007554 8.813874 2.438668 34 1 0 0.825962 6.470180 4.700492 35 1 0 -0.477050 10.446101 4.570797 36 1 0 3.689878 8.376081 6.689431 37 1 0 0.405186 4.750907 9.331418 38 1 0 0.122507 5.476871 11.442766 39 1 0 -0.487372 6.433526 13.626260 40 1 0 1.104023 10.240025 12.411351 41 1 0 1.708243 9.272557 10.205414 42 1 0 5.317372 8.152135 4.821918 43 1 0 5.576968 6.395836 4.960063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124924 0.000000 3 F 5.947554 5.276732 0.000000 4 O 2.827030 4.932168 4.195608 0.000000 5 H 3.701986 5.067656 4.278315 0.977931 0.000000 6 N 7.610769 7.028037 3.892607 4.851446 4.161977 7 N 5.593670 5.966584 3.876393 2.772022 1.974457 8 N 5.646379 6.180036 2.862189 2.969949 2.553726 9 N 2.567174 5.635010 5.382732 4.192954 5.145284 10 N 9.353320 11.743315 12.354628 11.737281 12.702327 11 C 6.847365 6.495208 4.322612 4.049417 3.206577 12 C 6.915330 6.811103 2.892418 4.277676 3.810842 13 C 4.690872 6.139957 2.742677 2.421593 2.516693 14 C 3.350320 4.911974 2.962615 1.379523 1.912004 15 C 3.672693 3.696247 2.422167 2.480042 2.915576 16 C 3.529947 2.338313 3.595450 2.806038 3.125347 17 C 4.630906 1.341323 3.983324 4.131403 4.341515 18 C 5.560847 2.407732 3.567461 5.047878 5.299884 19 C 5.762677 3.569357 2.346562 4.838797 5.070192 20 C 5.092033 4.064561 1.349584 3.786977 4.026219 21 C 2.868220 4.862821 3.273885 2.399984 3.205473 22 C 1.743887 5.000957 4.696154 2.898166 3.850846 23 C 1.714327 5.957919 7.077767 4.493882 5.399867 24 C 2.543478 6.139337 6.694460 4.927458 5.886307 25 C 3.989182 7.168916 7.759421 6.383226 7.345736 26 C 4.701613 8.069785 9.094854 7.342857 8.292089 27 C 6.077725 9.154646 10.147708 8.678327 9.634428 28 C 6.764319 9.432962 10.042285 9.152673 10.117328 29 C 6.301566 8.687011 8.859016 8.413568 9.368922 30 C 4.985122 7.535834 7.637084 7.028445 7.982464 31 C 8.197998 10.696631 11.308009 10.583764 11.548715 32 H 7.359642 6.751439 5.281404 4.629675 3.694523 33 H 7.416769 7.309834 2.677513 4.962924 4.650995 34 H 2.934859 2.588974 4.471173 2.437636 2.760697 35 H 6.167500 2.684424 4.499447 6.011997 6.316102 36 H 3.746198 5.607766 3.092468 3.329522 4.066193 37 H 2.445132 6.539942 8.106530 5.261957 6.109950 38 H 4.422997 8.097036 9.421683 7.191101 8.108107 39 H 6.776183 9.930838 11.161867 9.469988 10.413547 40 H 7.129303 9.154594 9.010602 9.037033 9.975299 41 H 4.921205 7.096706 6.714334 6.584917 7.511487 42 H 5.274714 6.512137 2.259937 3.356486 3.552071 43 H 4.719456 6.961886 3.799335 2.588719 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186099 6.617661 6.142445 0.000000 10 N 15.687059 14.232511 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816858 15.420328 12 C 1.321707 2.198747 1.341367 7.191885 14.597567 13 C 3.609450 2.431812 1.454708 4.896498 12.341237 14 C 4.488262 2.868862 2.438502 3.775516 11.377230 15 C 4.922488 3.706767 3.268945 3.606737 10.989361 16 C 5.563667 4.201048 4.199696 4.019386 11.130748 17 C 6.142159 5.140021 5.125388 4.814791 11.369278 18 C 6.390297 5.798618 5.483532 5.080206 11.231855 19 C 5.600121 5.264735 4.682401 5.041989 11.461952 20 C 4.699401 4.181933 3.470509 4.539575 11.508148 21 C 5.779420 4.328934 3.756698 2.409662 9.955122 22 C 7.087367 5.392626 5.042709 1.300335 8.874979 23 C 9.194312 7.252239 7.177297 2.307995 7.766164 24 C 9.303938 7.563778 7.249464 1.377726 6.863549 25 C 10.631866 8.976235 8.576401 2.459623 5.388563 26 C 11.808863 10.034553 9.739293 3.741037 4.831526 27 C 13.044157 11.337006 10.975075 4.879661 3.508947 28 C 13.218383 11.684902 11.179537 5.072718 2.596034 29 C 12.188297 10.800518 10.192087 4.226243 3.509627 30 C 10.859837 9.426207 8.851232 2.840472 4.833158 31 C 14.580461 13.093830 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572269 16.179665 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895705 4.210889 4.476901 4.112631 11.214906 35 H 7.432520 6.882928 6.562970 5.482130 10.940675 36 H 6.022582 4.875170 4.031636 2.566610 9.718056 37 H 10.053615 8.029476 8.069644 3.351218 7.730197 38 H 11.847460 9.944737 9.784562 4.095372 5.635197 39 H 13.955357 12.176192 11.878812 5.845191 3.487826 40 H 12.509892 11.279381 10.571318 4.860796 3.489042 41 H 10.082470 8.799905 8.125092 2.466784 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126522 43 H 4.146897 2.792816 2.085987 5.114029 12.434261 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061085 3.621686 1.516433 0.000000 15 C 4.643464 4.124107 2.680857 1.558251 0.000000 16 C 5.044089 5.059073 3.892167 2.586816 1.482899 17 C 5.750065 5.746718 4.983458 3.820585 2.455484 18 C 6.301556 5.867011 5.296095 4.364250 2.818222 19 C 5.736803 4.917247 4.478466 3.862044 2.419302 20 C 4.803542 3.856172 3.151696 2.664490 1.473073 21 C 5.478325 4.791879 2.596578 1.470829 1.576190 22 C 6.614625 6.176439 3.879820 2.616659 2.672787 23 C 8.507773 8.405660 6.081317 4.784641 4.870083 24 C 8.801039 8.378532 6.032527 4.829448 4.728086 25 C 10.201208 9.648701 7.309957 6.184377 5.971433 26 C 11.284961 10.869577 8.487005 7.328479 7.192490 27 C 12.578102 12.062119 9.691734 8.580188 8.371474 28 C 12.888244 12.166323 9.869880 8.845985 8.515247 29 C 11.961661 11.098208 8.886967 7.934160 7.522612 30 C 10.595884 9.793551 7.559017 6.563241 6.187783 31 C 14.288084 13.505550 11.231963 10.244190 9.878075 32 H 1.080307 3.136551 4.463511 4.877419 5.409355 33 H 3.151943 1.080351 2.873389 4.068333 4.438783 34 H 5.145204 5.494980 4.171294 2.767291 2.225221 35 H 7.367471 6.915539 6.323492 5.352821 3.797245 36 H 5.947509 4.884286 2.758833 2.182965 2.210341 37 H 9.279945 9.328794 7.024323 5.724130 5.842190 38 H 11.210746 10.982424 8.583650 7.380120 7.363775 39 H 13.430773 13.001973 10.606509 9.474503 9.311888 40 H 12.393088 11.380193 9.274803 8.418424 7.924809 41 H 9.920194 8.982582 6.848562 5.939011 5.479325 42 H 4.144652 2.665351 1.087160 2.176872 2.906555 43 H 3.899537 3.168858 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331323 0.000000 21 C 2.636169 3.731678 4.056129 3.629437 2.650218 22 C 3.091380 4.136456 4.653183 4.583645 3.877043 23 C 4.717546 5.571820 6.311914 6.615647 6.136516 24 C 4.830137 5.572411 6.004023 6.184090 5.776662 25 C 6.089670 6.658298 6.901679 7.105775 6.845832 26 C 7.166548 7.723484 8.080915 8.394253 8.152850 27 C 8.374530 8.828548 9.053145 9.367094 9.216998 28 C 8.649925 9.005310 9.004061 9.227832 9.162671 29 C 7.792801 8.121740 7.972636 8.082326 8.030892 30 C 6.479081 6.906830 6.853436 6.937774 6.789142 31 C 10.016993 10.301055 10.216697 10.444769 10.447325 32 H 5.568009 6.196340 6.874548 6.464376 5.641605 33 H 5.546616 6.151520 6.027434 4.908710 3.894610 34 H 1.082955 2.109839 3.401342 3.836613 3.432870 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387171 4.373170 3.697761 2.727721 37 H 5.536920 6.333485 7.163351 7.574197 7.140090 38 H 7.219664 7.850979 8.391743 8.768865 8.464171 39 H 9.239472 9.694900 9.991713 10.363397 10.213698 40 H 8.287964 8.528820 8.198536 8.225829 8.250269 41 H 5.925486 6.327813 6.123338 6.072048 5.924737 42 H 4.312698 5.251535 5.268015 4.250249 2.950193 43 H 4.672542 5.867714 6.283113 5.519450 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518317 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772637 2.485601 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230648 32 H 6.305189 7.330633 9.053273 9.468566 10.898864 33 H 5.003989 6.455421 8.789821 8.599758 9.773833 34 H 2.962810 3.063373 4.266276 4.680911 6.028109 35 H 4.866798 5.269588 6.682005 6.286923 6.999396 36 H 1.085497 2.131482 4.486514 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471479 3.734006 4.039335 2.676203 2.146871 42 H 2.751451 4.143652 6.478289 6.199567 7.344290 43 H 3.083851 4.111740 6.089260 6.130079 7.404831 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920917 13.241767 13.624816 12.751723 11.375626 33 H 11.052172 12.175077 12.160362 11.019381 9.770324 34 H 6.958710 8.237772 8.685542 7.971907 6.641771 35 H 8.126914 8.983015 8.853398 7.840498 6.847876 36 H 6.263551 7.328269 7.311892 6.226944 4.936422 37 H 2.911913 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603064 9.718232 9.743299 8.659599 7.392039 43 H 8.494851 9.710483 9.963998 9.061167 7.747543 31 32 33 34 35 31 C 0.000000 32 H 15.038363 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082533 5.538397 6.120265 0.000000 35 H 9.980196 7.909714 7.018564 4.186002 0.000000 36 H 8.631217 6.871828 4.861303 3.973708 5.112425 37 H 6.624395 9.746583 9.767509 4.957664 7.475098 38 H 4.586958 11.773173 11.262466 6.851260 8.501568 39 H 2.673584 14.054986 13.153416 9.021947 9.904659 40 H 2.673909 13.227833 11.204148 8.587572 8.001034 41 H 4.600791 10.747730 8.889140 6.239864 6.156429 42 H 11.051660 5.193964 2.567904 4.797549 6.237040 43 H 11.325478 4.806535 3.519907 4.758672 7.294334 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612545 2.250493 0.000000 39 H 8.327217 4.698248 2.460648 0.000000 40 H 6.549908 6.332833 4.958746 4.300927 0.000000 41 H 4.134330 4.786141 4.295675 4.958125 2.483391 42 H 2.487266 7.485554 8.830588 10.684807 8.928106 43 H 3.236231 6.968634 8.521800 10.577363 9.502984 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124343 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270198 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7321964193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000087 0.000056 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2125 1811. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000168 -0.000000145 -0.000000979 2 9 -0.000000265 0.000001104 0.000000359 3 9 -0.000000336 0.000001390 0.000000758 4 8 -0.000000051 0.000000998 -0.000000881 5 1 -0.000000044 0.000001250 -0.000001117 6 7 -0.000000492 0.000002638 -0.000000137 7 7 -0.000000172 0.000001979 -0.000000779 8 7 -0.000000308 0.000001816 -0.000000380 9 7 0.000000045 -0.000000708 0.000000014 10 7 0.000000504 -0.000003830 0.000000887 11 6 -0.000000395 0.000002591 -0.000000845 12 6 -0.000000206 0.000002285 -0.000000024 13 6 -0.000000184 0.000001231 -0.000000376 14 6 -0.000000044 0.000000864 -0.000000407 15 6 -0.000000245 0.000000944 0.000000091 16 6 -0.000000091 0.000000839 0.000000100 17 6 -0.000000247 0.000001237 0.000000510 18 6 -0.000000292 0.000000800 0.000001049 19 6 -0.000000292 0.000001209 0.000001151 20 6 -0.000000289 0.000001138 0.000000720 21 6 0.000000020 0.000000281 -0.000000038 22 6 0.000000045 -0.000000240 -0.000000270 23 6 0.000000299 -0.000000854 -0.000000730 24 6 0.000000196 -0.000001074 -0.000000304 25 6 0.000000283 -0.000001663 -0.000000034 26 6 0.000000431 -0.000002073 -0.000000356 27 6 0.000000454 -0.000002784 -0.000000175 28 6 0.000000406 -0.000002798 0.000000434 29 6 0.000000309 -0.000002340 0.000000700 30 6 0.000000216 -0.000001858 0.000000475 31 6 0.000000375 -0.000003217 0.000000991 32 1 -0.000000367 0.000002909 -0.000001004 33 1 -0.000000390 0.000002151 0.000000231 34 1 -0.000000103 0.000000842 -0.000000364 35 1 -0.000000349 0.000000890 0.000001385 36 1 -0.000000031 0.000000202 0.000000230 37 1 0.000000333 -0.000001153 -0.000001100 38 1 0.000000427 -0.000002070 -0.000000764 39 1 0.000000508 -0.000003032 -0.000000280 40 1 0.000000239 -0.000002378 0.000001228 41 1 0.000000139 -0.000001437 0.000000760 42 1 -0.000000142 0.000001075 0.000000016 43 1 -0.000000064 0.000000994 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 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 0.000000321 RMS 0.000000046 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 119 121 208 DE= -4.64D-11 DEPred=-2.03D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00062 0.00273 0.00404 0.00664 0.00868 Eigenvalues --- 0.01134 0.01573 0.01630 0.01715 0.01780 Eigenvalues --- 0.01827 0.01925 0.01974 0.02038 0.02096 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02221 0.02257 0.02274 0.02368 Eigenvalues --- 0.02506 0.02575 0.02578 0.02625 0.02994 Eigenvalues --- 0.03235 0.03645 0.04908 0.05368 0.05705 Eigenvalues --- 0.06005 0.06161 0.06801 0.07108 0.07505 Eigenvalues --- 0.07882 0.08195 0.09175 0.10594 0.12431 Eigenvalues --- 0.13016 0.14404 0.15518 0.15868 0.15929 Eigenvalues --- 0.15981 0.15999 0.16007 0.16045 0.16103 Eigenvalues --- 0.16493 0.17022 0.18408 0.19379 0.21185 Eigenvalues --- 0.22008 0.22220 0.22905 0.23251 0.23873 Eigenvalues --- 0.24046 0.24353 0.24432 0.24831 0.24991 Eigenvalues --- 0.25401 0.25646 0.26063 0.27651 0.28798 Eigenvalues --- 0.29605 0.30717 0.31441 0.31989 0.32604 Eigenvalues --- 0.33297 0.34343 0.34453 0.34737 0.34918 Eigenvalues --- 0.35122 0.35280 0.35337 0.35365 0.35420 Eigenvalues --- 0.35454 0.35551 0.35653 0.35830 0.35987 Eigenvalues --- 0.36132 0.38371 0.39795 0.40322 0.42443 Eigenvalues --- 0.42543 0.44991 0.45666 0.46214 0.46384 Eigenvalues --- 0.47099 0.47790 0.48684 0.49173 0.50366 Eigenvalues --- 0.50766 0.51740 0.52062 0.52246 0.54576 Eigenvalues --- 0.55149 0.55804 0.57154 0.59125 0.61452 Eigenvalues --- 0.64313 0.72833 1.30333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.96595809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.23580676D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 -0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 0.00000 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-0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87811 0.00000 0.00000 0.00001 0.00001 -2.87810 D48 0.27820 0.00000 0.00000 0.00001 0.00001 0.27820 D49 -0.28933 0.00000 0.00000 0.00001 0.00001 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28818 0.00000 0.00000 0.00001 0.00001 2.28819 D52 -0.83870 0.00000 0.00000 0.00001 0.00001 -0.83869 D53 0.07753 -0.00000 0.00000 -0.00001 -0.00001 0.07752 D54 3.07448 -0.00000 0.00000 -0.00001 -0.00001 3.07447 D55 -2.46938 0.00000 0.00000 -0.00001 -0.00001 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00001 -0.00001 0.52757 D57 1.24708 -0.00000 0.00000 -0.00001 -0.00001 1.24707 D58 -2.03915 -0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55544 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82938 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 0.00000 0.00001 0.00001 -0.12655 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19188 -0.00000 0.00000 0.00001 0.00001 1.19189 D78 -1.96273 0.00000 0.00000 0.00001 0.00001 -1.96272 D79 -2.74185 -0.00000 0.00000 0.00001 0.00001 -2.74184 D80 0.38673 0.00000 0.00000 0.00001 0.00001 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 -0.00001 -0.00001 -3.12683 D84 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D85 -3.01773 -0.00000 0.00000 -0.00004 -0.00004 -3.01777 D86 0.12476 -0.00000 0.00000 -0.00004 -0.00004 0.12472 D87 0.13197 -0.00000 0.00000 -0.00005 -0.00005 0.13193 D88 -3.00872 -0.00000 0.00000 -0.00004 -0.00004 -3.00877 D89 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 0.00000 -0.00001 -0.00001 -3.12554 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.862002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612508 5.315359 7.281430 2 9 0 -1.115677 7.945770 3.831376 3 9 0 3.888839 9.618390 3.864473 4 8 0 3.105107 5.629129 4.901139 5 1 0 3.257163 5.388173 3.965635 6 7 0 5.277054 7.434522 0.956561 7 7 0 4.369523 6.034438 2.467814 8 7 0 4.958079 7.079236 3.088883 9 7 0 2.047210 7.544768 8.477737 10 7 0 -0.367747 9.397643 15.460560 11 6 0 4.583852 6.293988 1.190475 12 6 0 5.490517 7.902985 2.173888 13 6 0 4.934249 7.174485 4.540273 14 6 0 3.530665 6.931669 5.060429 15 6 0 2.415897 8.011403 4.920372 16 6 0 1.057798 7.521372 4.582106 17 6 0 0.114229 8.377761 4.147389 18 6 0 0.348387 9.808762 4.259104 19 6 0 1.637479 10.186829 4.203007 20 6 0 2.661761 9.350702 4.358436 21 6 0 3.062555 7.583978 6.292785 22 6 0 2.279406 6.924845 7.358517 23 6 0 0.980527 5.534060 8.859938 24 6 0 1.311186 6.769197 9.346579 25 6 0 0.950139 7.317848 10.667414 26 6 0 0.332394 6.522231 11.641469 27 6 0 -0.010197 7.052498 12.874991 28 6 0 0.268344 8.396470 13.151354 29 6 0 0.890123 9.200397 12.190034 30 6 0 1.227031 8.659673 10.958171 31 6 0 -0.084005 8.951159 14.430555 32 1 0 4.227315 5.638174 0.409544 33 1 0 6.007538 8.813888 2.438660 34 1 0 0.825971 6.470169 4.700507 35 1 0 -0.477060 10.446084 4.570784 36 1 0 3.689885 8.376083 6.689432 37 1 0 0.405218 4.750894 9.331429 38 1 0 0.122434 5.476893 11.442739 39 1 0 -0.487450 6.433552 13.626230 40 1 0 1.104087 10.240008 12.411373 41 1 0 1.708314 9.272536 10.205441 42 1 0 5.317377 8.152139 4.821915 43 1 0 5.576975 6.395840 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827028 4.932164 4.195607 0.000000 5 H 3.701985 5.067649 4.278316 0.977931 0.000000 6 N 7.610764 7.028012 3.892605 4.851443 4.161974 7 N 5.593667 5.966566 3.876394 2.772020 1.974455 8 N 5.646377 6.180024 2.862188 2.969948 2.553724 9 N 2.567173 5.635009 5.382723 4.192954 5.145284 10 N 9.353321 11.743307 12.354614 11.737282 12.702328 11 C 6.847360 6.495182 4.322611 4.049414 3.206574 12 C 6.915327 6.811087 2.892415 4.277674 3.810841 13 C 4.690870 6.139953 2.742675 2.421592 2.516691 14 C 3.350318 4.911972 2.962612 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480042 2.915577 16 C 3.529950 2.338313 3.595452 2.806036 3.125345 17 C 4.630914 1.341323 3.983326 4.131400 4.341510 18 C 5.560857 2.407732 3.567461 5.047875 5.299879 19 C 5.762685 3.569359 2.346562 4.838797 5.070190 20 C 5.092035 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862823 3.273879 2.399984 3.205474 22 C 1.743887 5.000960 4.696148 2.898166 3.850846 23 C 1.714327 5.957923 7.077762 4.493881 5.399866 24 C 2.543478 6.139336 6.694452 4.927458 5.886307 25 C 3.989183 7.168912 7.759411 6.383226 7.345736 26 C 4.701613 8.069753 9.094843 7.342861 8.292091 27 C 6.077725 9.154616 10.147696 8.678330 9.634430 28 C 6.764320 9.432955 10.042273 9.152674 10.117328 29 C 6.301567 8.687029 8.859006 8.413566 9.368920 30 C 4.985123 7.535857 7.637075 7.028442 7.982463 31 C 8.197999 10.696623 11.307996 10.583765 11.548715 32 H 7.359637 6.751408 5.281403 4.629672 3.694520 33 H 7.416766 7.309821 2.677508 4.962923 4.650994 34 H 2.934858 2.588974 4.471175 2.437635 2.760697 35 H 6.167514 2.684422 4.499447 6.011997 6.316098 36 H 3.746197 5.607770 3.092459 3.329521 4.066193 37 H 2.445131 6.539950 8.106526 5.261955 6.109948 38 H 4.422997 8.096982 9.421673 7.191108 8.108112 39 H 6.776183 9.930792 11.161855 9.469993 10.413550 40 H 7.129304 9.154629 9.010592 9.037030 9.975296 41 H 4.921206 7.096755 6.714326 6.584911 7.511483 42 H 5.274713 6.512138 2.259936 3.356486 3.552071 43 H 4.719452 6.961881 3.799333 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617658 6.142445 0.000000 10 N 15.687052 14.232509 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896501 12.341243 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922480 3.706762 3.268942 3.606733 10.989354 16 C 5.563653 4.201038 4.199690 4.019381 11.130738 17 C 6.142137 5.140006 5.125377 4.814790 11.369270 18 C 6.390271 5.798601 5.483520 5.080210 11.231852 19 C 5.600099 5.264723 4.682392 5.041992 11.461948 20 C 4.699389 4.181926 3.470505 4.539572 11.508140 21 C 5.779415 4.328931 3.756697 2.409663 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194306 7.252236 7.177296 2.307994 7.766166 24 C 9.303933 7.563776 7.249463 1.377726 6.863549 25 C 10.631861 8.976233 8.576401 2.459623 5.388564 26 C 11.808860 10.034555 9.739299 3.741039 4.831527 27 C 13.044153 11.337007 10.975081 4.879662 3.508948 28 C 13.218377 11.684900 11.179538 5.072718 2.596034 29 C 12.188289 10.800513 10.192082 4.226240 3.509628 30 C 10.859829 9.426201 8.851226 2.840469 4.833159 31 C 14.580455 13.093829 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332483 14.510510 34 H 5.895697 4.210884 4.476898 4.112621 11.214892 35 H 7.432492 6.882911 6.562959 5.482139 10.940676 36 H 6.022578 4.875168 4.031635 2.566613 9.718058 37 H 10.053610 8.029472 8.069642 3.351218 7.730200 38 H 11.847461 9.944742 9.784574 4.095376 5.635197 39 H 13.955356 12.176195 11.878821 5.845193 3.487826 40 H 12.509881 11.279373 10.571309 4.860792 3.489042 41 H 10.082459 8.799896 8.125081 2.466778 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126528 43 H 4.146898 2.792814 2.085987 5.114037 12.434274 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621683 1.516433 0.000000 15 C 4.643455 4.124101 2.680858 1.558252 0.000000 16 C 5.044075 5.059064 3.892165 2.586815 1.482898 17 C 5.750042 5.746703 4.983455 3.820584 2.455483 18 C 6.301531 5.866993 5.296093 4.364250 2.818222 19 C 5.736783 4.917232 4.478467 3.862046 2.419303 20 C 4.803532 3.856163 3.151696 2.664490 1.473072 21 C 5.478320 4.791876 2.596579 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507768 8.405657 6.081317 4.784641 4.870082 24 C 8.801034 8.378530 6.032530 4.829448 4.728083 25 C 10.201203 9.648699 7.309962 6.184377 5.971428 26 C 11.284957 10.869581 8.487018 7.328483 7.192479 27 C 12.578098 12.062122 9.691747 8.580191 8.371463 28 C 12.888238 12.166321 9.869886 8.845985 8.515241 29 C 11.961653 11.098201 8.886963 7.934157 7.522611 30 C 10.595877 9.793544 7.559012 6.563237 6.187784 31 C 14.288078 13.505549 11.231969 10.244191 9.878068 32 H 1.080307 3.136552 4.463510 4.877416 5.409346 33 H 3.151943 1.080351 2.873390 4.068331 4.438779 34 H 5.145196 5.494975 4.171293 2.767290 2.225221 35 H 7.367444 6.915521 6.323492 5.352824 3.797247 36 H 5.947506 4.884284 2.758834 2.182964 2.210341 37 H 9.279939 9.328791 7.024322 5.724128 5.842190 38 H 11.210745 10.982433 8.583672 7.380128 7.363761 39 H 13.430770 13.001978 10.606527 9.474508 9.311874 40 H 12.393079 11.380182 9.274794 8.418419 7.924811 41 H 9.920185 8.982570 6.848547 5.939004 5.479332 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899537 3.168860 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056135 3.629442 2.650219 22 C 3.091380 4.136460 4.653190 4.583651 3.877043 23 C 4.717545 5.571824 6.311921 6.615652 6.136516 24 C 4.830132 5.572410 6.004027 6.184093 5.776659 25 C 6.089662 6.658295 6.901681 7.105776 6.845827 26 C 7.166526 7.723459 8.080894 8.394239 8.152838 27 C 8.374509 8.828524 9.053126 9.367080 9.216985 28 C 8.649916 9.005304 9.004060 9.227830 9.162664 29 C 7.792805 8.121754 7.972655 8.082338 8.030891 30 C 6.479087 6.906849 6.853461 6.937789 6.789144 31 C 10.016983 10.301048 10.216695 10.444766 10.447318 32 H 5.567993 6.196313 6.874518 6.464354 5.641593 33 H 5.546610 6.151508 6.027419 4.908697 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373177 3.697767 2.727721 37 H 5.536920 6.333492 7.163362 7.574205 7.140090 38 H 7.219632 7.850938 8.391707 8.768841 8.464155 39 H 9.239444 9.694864 9.991682 10.363375 10.213682 40 H 8.287976 8.528847 8.198570 8.225851 8.250274 41 H 5.925507 6.327853 6.123386 6.072081 5.924748 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867711 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098319 4.721931 3.022163 2.507099 1.401213 27 C 7.283523 5.974116 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421976 30 C 5.127581 4.132146 3.772639 2.485601 1.400608 31 C 8.831383 7.726926 6.621297 5.705640 4.230649 32 H 6.305184 7.330627 9.053267 9.468559 10.898857 33 H 5.003987 6.455420 8.789819 8.599757 9.773833 34 H 2.962807 3.063368 4.266269 4.680901 6.028097 35 H 4.866807 5.269600 6.682019 6.286933 6.999403 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212365 2.944665 38 H 6.293341 4.840451 2.722214 2.734423 2.162253 39 H 8.228330 6.868849 5.067699 4.654370 3.406352 40 H 6.951778 6.156545 5.896941 4.634909 3.406481 41 H 4.471473 3.734002 4.039339 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083854 4.111743 6.089261 6.130086 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241760 13.624808 12.751715 11.375618 33 H 11.052178 12.175083 12.160362 11.019374 9.770317 34 H 6.958684 8.237747 8.685528 7.971905 6.641772 35 H 8.126894 8.982997 8.853402 7.840528 6.847912 36 H 6.263560 7.328276 7.311895 6.226940 4.936416 37 H 2.911910 4.245796 5.282119 5.310823 4.312798 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603079 9.718245 9.743305 8.659596 7.392034 43 H 8.494875 9.710506 9.964010 9.061166 7.747539 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082519 5.538386 6.120262 0.000000 35 H 9.980199 7.909681 7.018549 4.186002 0.000000 36 H 8.631220 6.871824 4.861301 3.973705 5.112436 37 H 6.624398 9.746576 9.767507 4.957659 7.475115 38 H 4.586959 11.773167 11.262478 6.851223 8.501530 39 H 2.673584 14.054978 13.153425 9.021914 9.904626 40 H 2.673909 13.227825 11.204136 8.587578 8.001083 41 H 4.600792 10.747723 8.889126 6.239878 6.156495 42 H 11.051667 5.193965 2.567905 4.797551 6.237046 43 H 11.325491 4.806535 3.519910 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612559 2.250482 0.000000 39 H 8.327228 4.698245 2.460648 0.000000 40 H 6.549900 6.332839 4.958746 4.300927 0.000000 41 H 4.134316 4.786147 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830611 10.684827 8.928096 43 H 3.236235 6.968633 8.521836 10.577395 9.502974 41 42 43 41 H 0.000000 42 H 6.577460 0.000000 43 H 7.124325 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327957072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000044 -0.000028 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1225 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1225 350. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000166 -0.000000182 -0.000000899 2 9 -0.000000250 0.000001124 0.000000384 3 9 -0.000000305 0.000001418 0.000000753 4 8 0.000000004 0.000000911 -0.000000888 5 1 -0.000000094 0.000001354 -0.000001015 6 7 -0.000000383 0.000002737 -0.000000290 7 7 -0.000000277 0.000002068 -0.000000835 8 7 -0.000000153 0.000001825 -0.000000422 9 7 0.000000169 -0.000000690 -0.000000069 10 7 0.000000487 -0.000003802 0.000000969 11 6 -0.000000301 0.000002602 -0.000000758 12 6 -0.000000398 0.000002153 -0.000000121 13 6 -0.000000141 0.000001170 -0.000000343 14 6 -0.000000178 0.000000799 -0.000000367 15 6 -0.000000096 0.000000869 0.000000210 16 6 -0.000000203 0.000000930 0.000000043 17 6 -0.000000174 0.000001038 0.000000460 18 6 -0.000000257 0.000001115 0.000001073 19 6 -0.000000419 0.000001027 0.000001173 20 6 -0.000000323 0.000001156 0.000000695 21 6 -0.000000046 0.000000355 -0.000000058 22 6 0.000000062 -0.000000156 -0.000000301 23 6 0.000000224 -0.000000921 -0.000000828 24 6 0.000000225 -0.000001117 -0.000000293 25 6 0.000000286 -0.000001679 -0.000000035 26 6 0.000000358 -0.000002141 -0.000000244 27 6 0.000000493 -0.000002485 -0.000000016 28 6 0.000000370 -0.000002778 0.000000524 29 6 0.000000174 -0.000002423 0.000000903 30 6 0.000000207 -0.000001703 0.000000579 31 6 0.000000512 -0.000003439 0.000000496 32 1 -0.000000326 0.000002894 -0.000000976 33 1 -0.000000385 0.000002117 0.000000256 34 1 -0.000000083 0.000000884 -0.000000394 35 1 -0.000000320 0.000000835 0.000001407 36 1 -0.000000073 0.000000170 0.000000235 37 1 0.000000315 -0.000001148 -0.000001077 38 1 0.000000462 -0.000002089 -0.000000768 39 1 0.000000577 -0.000003030 -0.000000334 40 1 0.000000209 -0.000002438 0.000001175 41 1 0.000000117 -0.000001427 0.000000721 42 1 -0.000000190 0.000001072 0.000000018 43 1 -0.000000042 0.000001024 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003802 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 0.000000250 RMS 0.000000041 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 119 121 209 DE= 4.68D-11 DEPred=-5.86D-12 R=-7.99D+00 Trust test=-7.99D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00077 0.00272 0.00417 0.00664 0.00868 Eigenvalues --- 0.01172 0.01573 0.01632 0.01716 0.01805 Eigenvalues --- 0.01828 0.01926 0.01974 0.02038 0.02095 Eigenvalues --- 0.02115 0.02144 0.02155 0.02187 0.02197 Eigenvalues --- 0.02206 0.02238 0.02257 0.02274 0.02369 Eigenvalues --- 0.02506 0.02576 0.02589 0.02628 0.03046 Eigenvalues --- 0.03275 0.03655 0.04920 0.05387 0.05716 Eigenvalues --- 0.06006 0.06155 0.06801 0.07107 0.07504 Eigenvalues --- 0.07882 0.08177 0.09173 0.10601 0.12436 Eigenvalues --- 0.13019 0.14399 0.15514 0.15874 0.15945 Eigenvalues --- 0.15987 0.16003 0.16008 0.16050 0.16114 Eigenvalues --- 0.16493 0.17113 0.18406 0.19472 0.21189 Eigenvalues --- 0.22007 0.22236 0.22932 0.23240 0.23894 Eigenvalues --- 0.24043 0.24352 0.24467 0.24830 0.24991 Eigenvalues --- 0.25404 0.25695 0.26081 0.27745 0.28885 Eigenvalues --- 0.29735 0.30708 0.31494 0.32149 0.32604 Eigenvalues --- 0.33330 0.34379 0.34484 0.34738 0.34930 Eigenvalues --- 0.35123 0.35295 0.35337 0.35368 0.35424 Eigenvalues --- 0.35454 0.35564 0.35651 0.35828 0.35986 Eigenvalues --- 0.36142 0.38517 0.39676 0.40317 0.42447 Eigenvalues --- 0.42551 0.45055 0.45663 0.46192 0.46398 Eigenvalues --- 0.47034 0.47989 0.48670 0.49504 0.50477 Eigenvalues --- 0.50801 0.51823 0.52184 0.52240 0.54666 Eigenvalues --- 0.55559 0.55688 0.57036 0.59359 0.61269 Eigenvalues --- 0.64314 0.71231 1.30229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.80468658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19308 0.80692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 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0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07924 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 -0.00000 0.00000 -0.00000 2.10659 A62 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 0.00000 2.07611 A64 2.08733 0.00000 -0.00000 0.00000 -0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 0.00000 0.00000 2.10277 A66 2.09308 0.00000 0.00000 -0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 0.00000 2.09951 A68 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A70 2.08782 0.00000 -0.00000 0.00000 -0.00000 2.08782 A71 2.09260 0.00000 0.00000 -0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 -0.00000 0.00000 -0.00000 2.10586 A74 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 A77 3.14160 0.00000 -0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 -0.00000 0.00000 -0.00000 -0.01047 D4 3.12688 0.00000 -0.00000 -0.00000 -0.00000 3.12688 D5 -0.89312 -0.00000 -0.00000 -0.00000 -0.00000 -0.89312 D6 1.65301 -0.00000 -0.00000 -0.00000 -0.00000 1.65300 D7 2.87284 -0.00000 -0.00000 -0.00000 -0.00000 2.87283 D8 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D9 3.13433 0.00000 0.00000 -0.00000 0.00000 3.13433 D10 0.00593 0.00000 0.00000 -0.00000 -0.00000 0.00593 D11 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12955 D12 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D13 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D14 0.00511 -0.00000 -0.00000 0.00000 0.00000 0.00511 D15 -3.13625 -0.00000 -0.00000 0.00000 -0.00000 -3.13625 D16 -0.00327 -0.00000 -0.00000 0.00000 0.00000 -0.00327 D17 3.13253 0.00000 0.00000 -0.00000 0.00000 3.13253 D18 -3.13745 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0.00000 0.00000 -0.86949 D37 2.90952 -0.00000 -0.00000 0.00000 0.00000 2.90952 D38 1.60589 0.00000 -0.00000 0.00000 0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 -0.00000 0.00000 -0.00000 -2.56116 D41 2.45296 -0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 -0.00000 0.00000 0.07398 D44 2.66665 0.00000 -0.00000 0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 0.00000 -2.39358 D46 0.19909 0.00000 -0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 0.00000 -0.00001 0.00001 0.00000 -2.87810 D48 0.27820 0.00000 -0.00001 0.00001 0.00000 0.27820 D49 -0.28932 0.00000 -0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 -0.00000 0.00000 -0.00000 2.86698 D51 2.28819 -0.00000 -0.00001 0.00001 0.00000 2.28819 D52 -0.83869 -0.00000 -0.00001 0.00001 0.00000 -0.83869 D53 0.07752 -0.00000 0.00001 -0.00001 -0.00000 0.07752 D54 3.07447 -0.00000 0.00001 -0.00001 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2.64564 D73 2.73691 0.00000 -0.00000 0.00000 -0.00000 2.73690 D74 -0.25400 -0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 -0.00001 0.00000 -0.00000 -0.12655 D76 3.00203 -0.00000 -0.00001 0.00000 -0.00000 3.00202 D77 1.19189 0.00000 -0.00001 0.00000 -0.00000 1.19189 D78 -1.96272 0.00000 -0.00001 0.00000 -0.00000 -1.96273 D79 -2.74184 0.00000 -0.00000 0.00000 -0.00000 -2.74184 D80 0.38673 0.00000 -0.00001 0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00698 0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01777 0.00000 0.00004 0.00000 0.00004 -3.01774 D86 0.12472 0.00000 0.00003 0.00000 0.00004 0.12476 D87 0.13193 0.00000 0.00004 0.00000 0.00004 0.13196 D88 -3.00877 0.00000 0.00004 0.00000 0.00004 -3.00873 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12912 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13593 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000021 0.000004 NO Predicted change in Energy=-1.771387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315363 7.281426 2 9 0 -1.115674 7.945787 3.831369 3 9 0 3.888848 9.618387 3.864476 4 8 0 3.105099 5.629128 4.901137 5 1 0 3.257153 5.388173 3.965633 6 7 0 5.277062 7.434518 0.956564 7 7 0 4.369517 6.034438 2.467813 8 7 0 4.958080 7.079230 3.088885 9 7 0 2.047208 7.544767 8.477737 10 7 0 -0.367742 9.397639 15.460564 11 6 0 4.583851 6.293988 1.190475 12 6 0 5.490526 7.902976 2.173893 13 6 0 4.934247 7.174477 4.540275 14 6 0 3.530662 6.931666 5.060429 15 6 0 2.415899 8.011405 4.920371 16 6 0 1.057798 7.521380 4.582102 17 6 0 0.114233 8.377772 4.147384 18 6 0 0.348396 9.808772 4.259101 19 6 0 1.637490 10.186835 4.203007 20 6 0 2.661768 9.350703 4.358437 21 6 0 3.062552 7.583975 6.292785 22 6 0 2.279400 6.924845 7.358515 23 6 0 0.980513 5.534064 8.859934 24 6 0 1.311180 6.769198 9.346578 25 6 0 0.950137 7.317848 10.667414 26 6 0 0.332428 6.522220 11.641483 27 6 0 -0.010162 7.052486 12.875006 28 6 0 0.268346 8.396467 13.151356 29 6 0 0.890090 9.200406 12.190022 30 6 0 1.226997 8.659682 10.958158 31 6 0 -0.084002 8.951156 14.430558 32 1 0 4.227311 5.638179 0.409542 33 1 0 6.007553 8.813875 2.438668 34 1 0 0.825966 6.470177 4.700502 35 1 0 -0.477049 10.446097 4.570780 36 1 0 3.689885 8.376078 6.689433 37 1 0 0.405198 4.750901 9.331424 38 1 0 0.122498 5.476874 11.442764 39 1 0 -0.487386 6.433532 13.626256 40 1 0 1.104028 10.240024 12.411352 41 1 0 1.708253 9.272553 10.205418 42 1 0 5.317378 8.152130 4.821919 43 1 0 5.576970 6.395830 4.960056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827029 4.932164 4.195608 0.000000 5 H 3.701985 5.067646 4.278316 0.977931 0.000000 6 N 7.610766 7.028014 3.892605 4.851445 4.161977 7 N 5.593668 5.966561 3.876391 2.772021 1.974456 8 N 5.646378 6.180023 2.862187 2.969949 2.553726 9 N 2.567174 5.635013 5.382723 4.192954 5.145284 10 N 9.353320 11.743315 12.354616 11.737281 12.702327 11 C 6.847362 6.495179 4.322608 4.049416 3.206576 12 C 6.915329 6.811090 2.892417 4.277676 3.810843 13 C 4.690871 6.139952 2.742674 2.421592 2.516692 14 C 3.350319 4.911972 2.962613 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915576 16 C 3.529949 2.338313 3.595452 2.806036 3.125343 17 C 4.630912 1.341323 3.983326 4.131400 4.341507 18 C 5.560856 2.407732 3.567461 5.047876 5.299877 19 C 5.762684 3.569359 2.346561 4.838797 5.070189 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273879 2.399984 3.205473 22 C 1.743887 5.000961 4.696148 2.898166 3.850846 23 C 1.714327 5.957926 7.077762 4.493881 5.399867 24 C 2.543478 6.139341 6.694452 4.927458 5.886307 25 C 3.989183 7.168919 7.759411 6.383226 7.345736 26 C 4.701613 8.069785 9.094845 7.342858 8.292090 27 C 6.077725 9.154645 10.147698 8.678328 9.634429 28 C 6.764319 9.432963 10.042274 9.152674 10.117328 29 C 6.301566 8.687016 8.859005 8.413568 9.368921 30 C 4.985122 7.535840 7.637074 7.028444 7.982463 31 C 8.197998 10.696631 11.307998 10.583765 11.548715 32 H 7.359638 6.751403 5.281400 4.629673 3.694522 33 H 7.416768 7.309827 2.677514 4.962924 4.650996 34 H 2.934858 2.588973 4.471175 2.437635 2.760695 35 H 6.167513 2.684422 4.499447 6.011997 6.316096 36 H 3.746197 5.607770 3.092459 3.329521 4.066193 37 H 2.445132 6.539950 8.106525 5.261956 6.109949 38 H 4.422997 8.097032 9.421675 7.191103 8.108108 39 H 6.776183 9.930834 11.161858 9.469989 10.413548 40 H 7.129303 9.154600 9.010590 9.037033 9.975298 41 H 4.921205 7.096716 6.714323 6.584916 7.511486 42 H 5.274713 6.512137 2.259935 3.356486 3.552071 43 H 4.719454 6.961881 3.799333 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617658 6.142444 0.000000 10 N 15.687054 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896500 12.341241 14 C 4.488260 2.868859 2.438500 3.775516 11.377230 15 C 4.922481 3.706759 3.268941 3.606734 10.989356 16 C 5.563655 4.201035 4.199689 4.019384 11.130743 17 C 6.142138 5.140001 5.125376 4.814794 11.369277 18 C 6.390272 5.798596 5.483520 5.080214 11.231859 19 C 5.600100 5.264719 4.682392 5.041994 11.461953 20 C 4.699390 4.181923 3.470504 4.539573 11.508143 21 C 5.779416 4.328930 3.756697 2.409663 9.955122 22 C 7.087364 5.392623 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177296 2.307995 7.766165 24 C 9.303934 7.563775 7.249463 1.377726 6.863549 25 C 10.631862 8.976233 8.576400 2.459623 5.388564 26 C 11.808860 10.034552 9.739294 3.741037 4.831527 27 C 13.044153 11.337004 10.975077 4.879661 3.508947 28 C 13.218379 11.684900 11.179537 5.072718 2.596034 29 C 12.188291 10.800514 10.192086 4.226242 3.509628 30 C 10.859831 9.426203 8.851230 2.840471 4.833159 31 C 14.580456 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895700 4.210881 4.476898 4.112624 11.214896 35 H 7.432493 6.882906 6.562959 5.482143 10.940685 36 H 6.022578 4.875167 4.031635 2.566612 9.718058 37 H 10.053613 8.029473 8.069643 3.351218 7.730198 38 H 11.847459 9.944737 9.784564 4.095372 5.635197 39 H 13.955354 12.176191 11.878814 5.845191 3.487826 40 H 12.509885 11.279376 10.571316 4.860795 3.489042 41 H 10.082463 8.799900 8.125089 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126526 43 H 4.146898 2.792816 2.085987 5.114035 12.434272 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643454 4.124104 2.680858 1.558252 0.000000 16 C 5.044073 5.059067 3.892165 2.586815 1.482898 17 C 5.750040 5.746706 4.983455 3.820584 2.455484 18 C 6.301528 5.866996 5.296093 4.364250 2.818222 19 C 5.736780 4.917235 4.478466 3.862046 2.419303 20 C 4.803529 3.856166 3.151696 2.664491 1.473072 21 C 5.478320 4.791877 2.596579 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081317 4.784641 4.870082 24 C 8.801035 8.378531 6.032529 4.829447 4.728084 25 C 10.201203 9.648699 7.309960 6.184377 5.971430 26 C 11.284957 10.869577 8.487009 7.328479 7.192486 27 C 12.578098 12.062119 9.691739 8.580189 8.371470 28 C 12.888238 12.166322 9.869884 8.845985 8.515243 29 C 11.961654 11.098205 8.886969 7.934160 7.522608 30 C 10.595878 9.793549 7.559019 6.563240 6.187780 31 C 14.288078 13.505549 11.231968 10.244191 9.878070 32 H 1.080307 3.136551 4.463510 4.877415 5.409344 33 H 3.151943 1.080351 2.873389 4.068333 4.438783 34 H 5.145195 5.494978 4.171292 2.767290 2.225221 35 H 7.367440 6.915524 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982425 8.583655 7.380122 7.363772 39 H 13.430769 13.001973 10.606515 9.474504 9.311883 40 H 12.393080 11.380189 9.274805 8.418423 7.924805 41 H 9.920187 8.982578 6.848562 5.939009 5.479322 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899538 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056136 3.629443 2.650218 22 C 3.091381 4.136461 4.653191 4.583652 3.877043 23 C 4.717546 5.571826 6.311923 6.615653 6.136516 24 C 4.830135 5.572415 6.004031 6.184096 5.776660 25 C 6.089666 6.658301 6.901687 7.105780 6.845829 26 C 7.166543 7.723484 8.080919 8.394255 8.152846 27 C 8.374524 8.828547 9.053149 9.367095 9.216993 28 C 8.649920 9.005310 9.004067 9.227835 9.162667 29 C 7.792798 8.121743 7.972644 8.082330 8.030888 30 C 6.479078 6.906835 6.853446 6.937779 6.789139 31 C 10.016987 10.301055 10.216702 10.444771 10.447321 32 H 5.567990 6.196309 6.874513 6.464350 5.641589 33 H 5.546614 6.151514 6.027425 4.908703 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387175 4.373177 3.697768 2.727721 37 H 5.536921 6.333492 7.163361 7.574205 7.140090 38 H 7.219658 7.850977 8.391745 8.768866 8.464168 39 H 9.239465 9.694897 9.991715 10.363397 10.213693 40 H 8.287962 8.528824 8.198546 8.225834 8.250266 41 H 5.925485 6.327820 6.123351 6.072055 5.924735 42 H 4.312700 5.251536 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330628 9.053268 9.468560 10.898858 33 H 5.003989 6.455421 8.789821 8.599758 9.773833 34 H 2.962807 3.063369 4.266271 4.680905 6.028101 35 H 4.866807 5.269601 6.682021 6.286938 6.999411 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039336 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199569 7.344292 43 H 3.083854 4.111743 6.089261 6.130085 7.404839 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920912 13.241761 13.624808 12.751714 11.375618 33 H 11.052173 12.175079 12.160363 11.019380 9.770323 34 H 6.958700 8.237761 8.685532 7.971899 6.641764 35 H 8.126924 8.983025 8.853411 7.840514 6.847894 36 H 6.263553 7.328271 7.311894 6.226945 4.936422 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603068 9.718236 9.743303 8.659602 7.392041 43 H 8.494861 9.710493 9.964007 9.061175 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082524 5.538385 6.120266 0.000000 35 H 9.980208 7.909676 7.018555 4.186002 0.000000 36 H 8.631219 6.871823 4.861302 3.973706 5.112437 37 H 6.624396 9.746578 9.767509 4.957660 7.475115 38 H 4.586959 11.773168 11.262469 6.851249 8.501576 39 H 2.673584 14.054981 13.153418 9.021936 9.904667 40 H 2.673909 13.227823 11.204146 8.587565 8.001052 41 H 4.600792 10.747721 8.889138 6.239859 6.156451 42 H 11.051664 5.193964 2.567905 4.797550 6.237046 43 H 11.325489 4.806536 3.519907 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612548 2.250492 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549909 6.332834 4.958746 4.300927 0.000000 41 H 4.134329 4.786142 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830592 10.684812 8.928108 43 H 3.236235 6.968635 8.521810 10.577375 9.502992 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124347 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326874582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000029 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2463 1739. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3248 240. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 -0.000000174 -0.000000875 2 9 -0.000000197 0.000001144 0.000000391 3 9 -0.000000305 0.000001425 0.000000756 4 8 -0.000000072 0.000000935 -0.000000854 5 1 -0.000000065 0.000001307 -0.000001102 6 7 -0.000000463 0.000002665 -0.000000306 7 7 -0.000000195 0.000002172 -0.000000866 8 7 -0.000000216 0.000001711 -0.000000363 9 7 0.000000139 -0.000000697 -0.000000087 10 7 0.000000501 -0.000003830 0.000000912 11 6 -0.000000349 0.000002501 -0.000000764 12 6 -0.000000357 0.000002256 0.000000002 13 6 -0.000000091 0.000001167 -0.000000406 14 6 -0.000000063 0.000000903 -0.000000365 15 6 -0.000000179 0.000000803 0.000000180 16 6 -0.000000181 0.000000938 0.000000041 17 6 -0.000000262 0.000001082 0.000000453 18 6 -0.000000317 0.000000981 0.000001097 19 6 -0.000000367 0.000001104 0.000001159 20 6 -0.000000268 0.000001157 0.000000678 21 6 -0.000000049 0.000000339 -0.000000021 22 6 0.000000064 -0.000000137 -0.000000291 23 6 0.000000218 -0.000000924 -0.000000786 24 6 0.000000212 -0.000001125 -0.000000304 25 6 0.000000267 -0.000001698 0.000000004 26 6 0.000000377 -0.000002114 -0.000000307 27 6 0.000000455 -0.000002716 -0.000000137 28 6 0.000000383 -0.000002777 0.000000504 29 6 0.000000285 -0.000002338 0.000000764 30 6 0.000000236 -0.000001763 0.000000526 31 6 0.000000433 -0.000003298 0.000000772 32 1 -0.000000337 0.000002894 -0.000001006 33 1 -0.000000360 0.000002169 0.000000251 34 1 -0.000000088 0.000000854 -0.000000376 35 1 -0.000000324 0.000000862 0.000001398 36 1 -0.000000060 0.000000185 0.000000227 37 1 0.000000330 -0.000001141 -0.000001087 38 1 0.000000425 -0.000002057 -0.000000764 39 1 0.000000523 -0.000003028 -0.000000305 40 1 0.000000240 -0.000002405 0.000001214 41 1 0.000000140 -0.000001434 0.000000758 42 1 -0.000000172 0.000001065 0.000000029 43 1 -0.000000075 0.000001035 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000024 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 119 121 210 DE= -3.64D-11 DEPred=-1.77D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00067 0.00271 0.00409 0.00661 0.00868 Eigenvalues --- 0.01147 0.01573 0.01631 0.01715 0.01784 Eigenvalues --- 0.01827 0.01925 0.01974 0.02038 0.02095 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02223 0.02257 0.02273 0.02368 Eigenvalues --- 0.02506 0.02575 0.02581 0.02627 0.03005 Eigenvalues --- 0.03242 0.03651 0.04898 0.05357 0.05706 Eigenvalues --- 0.05998 0.06160 0.06801 0.07088 0.07504 Eigenvalues --- 0.07882 0.08172 0.09170 0.10588 0.12393 Eigenvalues --- 0.13016 0.14403 0.15510 0.15871 0.15938 Eigenvalues --- 0.15984 0.16001 0.16007 0.16048 0.16105 Eigenvalues --- 0.16493 0.17055 0.18405 0.19402 0.21187 Eigenvalues --- 0.22008 0.22222 0.22916 0.23241 0.23883 Eigenvalues --- 0.24043 0.24352 0.24448 0.24830 0.24991 Eigenvalues --- 0.25400 0.25654 0.26054 0.27683 0.28820 Eigenvalues --- 0.29640 0.30685 0.31413 0.32016 0.32604 Eigenvalues --- 0.33300 0.34308 0.34384 0.34737 0.34901 Eigenvalues --- 0.35122 0.35257 0.35331 0.35364 0.35421 Eigenvalues --- 0.35454 0.35556 0.35631 0.35827 0.35986 Eigenvalues --- 0.36131 0.38149 0.39708 0.40317 0.42443 Eigenvalues --- 0.42545 0.44832 0.45657 0.46165 0.46381 Eigenvalues --- 0.47053 0.47819 0.48622 0.49178 0.50358 Eigenvalues --- 0.50773 0.51781 0.52105 0.52206 0.54657 Eigenvalues --- 0.55221 0.55742 0.57046 0.59146 0.61311 Eigenvalues --- 0.64314 0.71290 1.30257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.40669788D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72826 0.27174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R43 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 0.00000 -0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 0.00000 1.88765 A17 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 -0.00000 -0.00000 1.97916 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A59 2.08727 -0.00000 0.00000 -0.00000 0.00000 2.08727 A60 2.07925 0.00000 -0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 -0.00000 0.00000 2.10045 A63 2.07611 -0.00000 -0.00000 0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 -0.00000 -0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 -0.00000 0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 -0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 -0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 -0.00000 0.00000 2.10586 A74 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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 0.000006 0.000004 NO Predicted change in Energy=-2.135491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612500 5.315360 7.281429 2 9 0 -1.115673 7.945782 3.831371 3 9 0 3.888848 9.618388 3.864479 4 8 0 3.105101 5.629127 4.901138 5 1 0 3.257154 5.388173 3.965632 6 7 0 5.277057 7.434522 0.956562 7 7 0 4.369514 6.034441 2.467811 8 7 0 4.958078 7.079232 3.088883 9 7 0 2.047210 7.544766 8.477737 10 7 0 -0.367747 9.397643 15.460560 11 6 0 4.583847 6.293992 1.190473 12 6 0 5.490523 7.902979 2.173891 13 6 0 4.934248 7.174477 4.540274 14 6 0 3.530664 6.931666 5.060429 15 6 0 2.415900 8.011404 4.920373 16 6 0 1.057800 7.521377 4.582105 17 6 0 0.114233 8.377768 4.147386 18 6 0 0.348395 9.808769 4.259102 19 6 0 1.637488 10.186833 4.203008 20 6 0 2.661767 9.350702 4.358439 21 6 0 3.062555 7.583974 6.292786 22 6 0 2.279404 6.924843 7.358517 23 6 0 0.980519 5.534061 8.859937 24 6 0 1.311183 6.769197 9.346579 25 6 0 0.950138 7.317848 10.667414 26 6 0 0.332419 6.522223 11.641479 27 6 0 -0.010172 7.052491 12.875002 28 6 0 0.268343 8.396469 13.151354 29 6 0 0.890098 9.200404 12.190024 30 6 0 1.227006 8.659680 10.958161 31 6 0 -0.084006 8.951159 14.430555 32 1 0 4.227306 5.638184 0.409540 33 1 0 6.007550 8.813878 2.438666 34 1 0 0.825969 6.470175 4.700505 35 1 0 -0.477050 10.446093 4.570781 36 1 0 3.689888 8.376077 6.689434 37 1 0 0.405206 4.750898 9.331427 38 1 0 0.122481 5.476879 11.442758 39 1 0 -0.487405 6.433539 13.626248 40 1 0 1.104042 10.240021 12.411356 41 1 0 1.708269 9.272548 10.205423 42 1 0 5.317380 8.152130 4.821918 43 1 0 5.576972 6.395830 4.960052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067643 4.278316 0.977931 0.000000 6 N 7.610766 7.028009 3.892606 4.851445 4.161977 7 N 5.593668 5.966557 3.876390 2.772020 1.974456 8 N 5.646378 6.180021 2.862188 2.969949 2.553725 9 N 2.567173 5.635012 5.382721 4.192955 5.145284 10 N 9.353321 11.743310 12.354611 11.737282 12.702328 11 C 6.847362 6.495174 4.322608 4.049416 3.206576 12 C 6.915329 6.811086 2.892417 4.277676 3.810843 13 C 4.690870 6.139952 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915575 16 C 3.529951 2.338313 3.595452 2.806036 3.125341 17 C 4.630915 1.341323 3.983326 4.131399 4.341505 18 C 5.560858 2.407732 3.567461 5.047875 5.299875 19 C 5.762686 3.569359 2.346562 4.838797 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000962 4.696147 2.898167 3.850846 23 C 1.714327 5.957927 7.077761 4.493882 5.399867 24 C 2.543478 6.139340 6.694450 4.927459 5.886307 25 C 3.989183 7.168917 7.759409 6.383227 7.345737 26 C 4.701613 8.069776 9.094842 7.342860 8.292091 27 C 6.077725 9.154636 10.147694 8.678329 9.634430 28 C 6.764320 9.432959 10.042270 9.152675 10.117328 29 C 6.301567 8.687017 8.859001 8.413568 9.368921 30 C 4.985122 7.535843 7.637071 7.028444 7.982463 31 C 8.197998 10.696627 11.307993 10.583766 11.548715 32 H 7.359639 6.751397 5.281400 4.629673 3.694522 33 H 7.416769 7.309825 2.677514 4.962924 4.650996 34 H 2.934859 2.588973 4.471176 2.437634 2.760694 35 H 6.167516 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092457 3.329521 4.066193 37 H 2.445132 6.539952 8.106525 5.261956 6.109949 38 H 4.422997 8.097019 9.421673 7.191106 8.108110 39 H 6.776183 9.930822 11.161854 9.469991 10.413550 40 H 7.129303 9.154606 9.010586 9.037032 9.975298 41 H 4.921205 7.096725 6.714320 6.584915 7.511485 42 H 5.274713 6.512137 2.259935 3.356486 3.552071 43 H 4.719454 6.961880 3.799332 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617657 6.142445 0.000000 10 N 15.687052 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609450 2.431812 1.454707 4.896501 12.341243 14 C 4.488260 2.868859 2.438500 3.775516 11.377230 15 C 4.922480 3.706758 3.268941 3.606733 10.989354 16 C 5.563653 4.201032 4.199688 4.019382 11.130739 17 C 6.142134 5.139997 5.125374 4.814793 11.369273 18 C 6.390268 5.798592 5.483517 5.080213 11.231854 19 C 5.600097 5.264716 4.682390 5.041994 11.461949 20 C 4.699388 4.181921 3.470503 4.539571 11.508139 21 C 5.779415 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766165 24 C 9.303934 7.563775 7.249464 1.377726 6.863549 25 C 10.631862 8.976233 8.576401 2.459623 5.388564 26 C 11.808860 10.034553 9.739296 3.741038 4.831527 27 C 13.044153 11.337006 10.975079 4.879661 3.508947 28 C 13.218378 11.684900 11.179538 5.072718 2.596034 29 C 12.188290 10.800513 10.192085 4.226242 3.509628 30 C 10.859830 9.426202 8.851229 2.840470 4.833159 31 C 14.580455 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895698 4.210879 4.476897 4.112622 11.214893 35 H 7.432489 6.882902 6.562956 5.482143 10.940680 36 H 6.022578 4.875167 4.031635 2.566612 9.718058 37 H 10.053613 8.029474 8.069644 3.351218 7.730199 38 H 11.847460 9.944739 9.784568 4.095374 5.635197 39 H 13.955355 12.176193 11.878816 5.845192 3.487826 40 H 12.509883 11.279375 10.571314 4.860794 3.489042 41 H 10.082460 8.799898 8.125087 2.466781 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126528 43 H 4.146898 2.792816 2.085987 5.114038 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643453 4.124103 2.680858 1.558252 0.000000 16 C 5.044071 5.059066 3.892164 2.586815 1.482898 17 C 5.750035 5.746703 4.983454 3.820583 2.455484 18 C 6.301523 5.866994 5.296093 4.364250 2.818222 19 C 5.736776 4.917233 4.478466 3.862046 2.419303 20 C 4.803527 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801035 8.378531 6.032530 4.829448 4.728083 25 C 10.201203 9.648699 7.309962 6.184378 5.971428 26 C 11.284957 10.869579 8.487013 7.328481 7.192483 27 C 12.578098 12.062120 9.691742 8.580190 8.371467 28 C 12.888238 12.166322 9.869886 8.845985 8.515241 29 C 11.961653 11.098204 8.886969 7.934159 7.522607 30 C 10.595876 9.793547 7.559018 6.563240 6.187779 31 C 14.288077 13.505549 11.231970 10.244191 9.878068 32 H 1.080307 3.136551 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068333 4.438783 34 H 5.145193 5.494977 4.171292 2.767290 2.225221 35 H 7.367435 6.915521 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210745 10.982428 8.583661 7.380124 7.363768 39 H 13.430770 13.001975 10.606519 9.474506 9.311879 40 H 12.393078 11.380187 9.274803 8.418422 7.924804 41 H 9.920185 8.982575 6.848559 5.939008 5.479323 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650219 22 C 3.091380 4.136462 4.653192 4.583652 3.877043 23 C 4.717546 5.571827 6.311924 6.615654 6.136516 24 C 4.830133 5.572414 6.004030 6.184095 5.776659 25 C 6.089664 6.658298 6.901684 7.105778 6.845827 26 C 7.166537 7.723476 8.080911 8.394249 8.152842 27 C 8.374518 8.828540 9.053141 9.367089 9.216989 28 C 8.649917 9.005307 9.004063 9.227831 9.162664 29 C 7.792797 8.121744 7.972645 8.082330 8.030886 30 C 6.479079 6.906837 6.853448 6.937780 6.789138 31 C 10.016984 10.301050 10.216698 10.444767 10.447317 32 H 5.567987 6.196304 6.874508 6.464345 5.641587 33 H 5.546614 6.151512 6.027424 4.908702 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387176 4.373178 3.697769 2.727721 37 H 5.536921 6.333493 7.163363 7.574205 7.140090 38 H 7.219650 7.850967 8.391735 8.768859 8.464163 39 H 9.239458 9.694887 9.991705 10.363390 10.213688 40 H 8.287963 8.528828 8.198549 8.225835 8.250265 41 H 5.925489 6.327827 6.123359 6.072060 5.924736 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053268 9.468560 10.898857 33 H 5.003989 6.455421 8.789821 8.599759 9.773834 34 H 2.962807 3.063368 4.266271 4.680903 6.028099 35 H 4.866809 5.269602 6.682022 6.286937 6.999408 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067701 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751452 4.143654 6.478290 6.199570 7.344294 43 H 3.083855 4.111745 6.089263 6.130087 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455806 3.723067 32 H 11.920911 13.241760 13.624807 12.751713 11.375616 33 H 11.052175 12.175080 12.160363 11.019379 9.770322 34 H 6.958694 8.237756 8.685529 7.971898 6.641764 35 H 8.126916 8.983016 8.853406 7.840516 6.847897 36 H 6.263555 7.328272 7.311895 6.226944 4.936421 37 H 2.911912 4.245797 5.282118 5.310820 4.312795 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718239 9.743305 8.659601 7.392040 43 H 8.494868 9.710500 9.964012 9.061176 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082520 5.538383 6.120266 0.000000 35 H 9.980203 7.909670 7.018553 4.186002 0.000000 36 H 8.631220 6.871823 4.861302 3.973705 5.112438 37 H 6.624397 9.746578 9.767509 4.957660 7.475116 38 H 4.586959 11.773169 11.262472 6.851241 8.501563 39 H 2.673584 14.054980 13.153420 9.021928 9.904654 40 H 2.673909 13.227822 11.204143 8.587566 8.001057 41 H 4.600791 10.747720 8.889135 6.239862 6.156461 42 H 11.051666 5.193964 2.567905 4.797550 6.237047 43 H 11.325493 4.806536 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612551 2.250489 0.000000 39 H 8.327222 4.698247 2.460648 0.000000 40 H 6.549907 6.332836 4.958746 4.300927 0.000000 41 H 4.134326 4.786143 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830598 10.684817 8.928106 43 H 3.236236 6.968636 8.521820 10.577384 9.502991 41 42 43 41 H 0.000000 42 H 6.577473 0.000000 43 H 7.124344 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327969463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2630 645. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2775 1244. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000146 -0.000000183 -0.000000914 2 9 -0.000000174 0.000001146 0.000000406 3 9 -0.000000310 0.000001406 0.000000733 4 8 -0.000000071 0.000000923 -0.000000862 5 1 -0.000000062 0.000001305 -0.000001076 6 7 -0.000000394 0.000002698 -0.000000372 7 7 -0.000000161 0.000002180 -0.000000823 8 7 -0.000000307 0.000001660 -0.000000438 9 7 0.000000154 -0.000000684 -0.000000027 10 7 0.000000505 -0.000003816 0.000000938 11 6 -0.000000351 0.000002482 -0.000000655 12 6 -0.000000365 0.000002272 0.000000040 13 6 -0.000000105 0.000001175 -0.000000444 14 6 -0.000000034 0.000000905 -0.000000365 15 6 -0.000000151 0.000000807 0.000000181 16 6 -0.000000207 0.000000943 0.000000022 17 6 -0.000000295 0.000001098 0.000000449 18 6 -0.000000332 0.000000986 0.000001071 19 6 -0.000000374 0.000001129 0.000001173 20 6 -0.000000252 0.000001158 0.000000716 21 6 -0.000000039 0.000000315 -0.000000043 22 6 0.000000037 -0.000000157 -0.000000277 23 6 0.000000226 -0.000000910 -0.000000798 24 6 0.000000225 -0.000001128 -0.000000327 25 6 0.000000255 -0.000001693 0.000000005 26 6 0.000000413 -0.000002142 -0.000000305 27 6 0.000000489 -0.000002708 -0.000000098 28 6 0.000000382 -0.000002772 0.000000518 29 6 0.000000250 -0.000002328 0.000000757 30 6 0.000000202 -0.000001752 0.000000500 31 6 0.000000433 -0.000003331 0.000000742 32 1 -0.000000344 0.000002899 -0.000001009 33 1 -0.000000355 0.000002167 0.000000246 34 1 -0.000000085 0.000000837 -0.000000375 35 1 -0.000000310 0.000000846 0.000001401 36 1 -0.000000055 0.000000192 0.000000226 37 1 0.000000338 -0.000001125 -0.000001097 38 1 0.000000465 -0.000002056 -0.000000753 39 1 0.000000563 -0.000003037 -0.000000294 40 1 0.000000205 -0.000002397 0.000001196 41 1 0.000000103 -0.000001429 0.000000739 42 1 -0.000000174 0.000001074 0.000000036 43 1 -0.000000087 0.000001045 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001121 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 0.000000040 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 119 121 211 DE= 4.87D-11 DEPred=-2.14D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00086 0.00272 0.00413 0.00660 0.00868 Eigenvalues --- 0.01196 0.01574 0.01633 0.01716 0.01818 Eigenvalues --- 0.01829 0.01928 0.01974 0.02037 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02246 0.02260 0.02274 0.02371 Eigenvalues --- 0.02506 0.02576 0.02596 0.02628 0.03065 Eigenvalues --- 0.03327 0.03666 0.04923 0.05394 0.05714 Eigenvalues --- 0.05992 0.06152 0.06802 0.07085 0.07501 Eigenvalues --- 0.07882 0.08156 0.09175 0.10603 0.12433 Eigenvalues --- 0.13021 0.14402 0.15505 0.15877 0.15951 Eigenvalues --- 0.15991 0.16005 0.16010 0.16058 0.16130 Eigenvalues --- 0.16494 0.17180 0.18406 0.19518 0.21196 Eigenvalues --- 0.22007 0.22240 0.22950 0.23230 0.23907 Eigenvalues --- 0.24040 0.24350 0.24497 0.24829 0.24991 Eigenvalues --- 0.25404 0.25717 0.26081 0.27769 0.28914 Eigenvalues --- 0.29808 0.30676 0.31510 0.32240 0.32605 Eigenvalues --- 0.33341 0.34361 0.34459 0.34742 0.34923 Eigenvalues --- 0.35125 0.35289 0.35331 0.35363 0.35422 Eigenvalues --- 0.35454 0.35573 0.35626 0.35824 0.35991 Eigenvalues --- 0.36140 0.38204 0.39821 0.40337 0.42446 Eigenvalues --- 0.42544 0.44919 0.45649 0.46125 0.46381 Eigenvalues --- 0.46999 0.48039 0.48597 0.49547 0.50419 Eigenvalues --- 0.50893 0.51874 0.52146 0.52556 0.54738 Eigenvalues --- 0.55600 0.56272 0.57094 0.59708 0.61149 Eigenvalues --- 0.64316 0.69943 1.30175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.66883665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21339 0.78661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 -0.00000 2.79243 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 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0.00000 0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 0.00000 -0.00000 -0.12655 D76 3.00202 -0.00000 -0.00000 0.00000 -0.00000 3.00202 D77 1.19189 0.00000 -0.00000 0.00000 -0.00000 1.19189 D78 -1.96272 -0.00000 -0.00000 0.00000 -0.00000 -1.96273 D79 -2.74184 0.00000 -0.00000 0.00000 -0.00000 -2.74184 D80 0.38673 0.00000 -0.00000 0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 -0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01775 0.00000 0.00001 0.00000 0.00001 -3.01774 D86 0.12475 0.00000 0.00001 0.00000 0.00001 0.12475 D87 0.13195 0.00000 0.00001 0.00000 0.00001 0.13196 D88 -3.00874 0.00000 0.00001 0.00000 0.00001 -3.00873 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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=-5.942175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612496 5.315361 7.281428 2 9 0 -1.115673 7.945786 3.831369 3 9 0 3.888850 9.618388 3.864480 4 8 0 3.105099 5.629127 4.901137 5 1 0 3.257153 5.388173 3.965632 6 7 0 5.277058 7.434520 0.956563 7 7 0 4.369514 6.034440 2.467812 8 7 0 4.958079 7.079231 3.088884 9 7 0 2.047209 7.544766 8.477737 10 7 0 -0.367746 9.397641 15.460562 11 6 0 4.583847 6.293991 1.190474 12 6 0 5.490524 7.902978 2.173892 13 6 0 4.934248 7.174476 4.540274 14 6 0 3.530663 6.931665 5.060430 15 6 0 2.415900 8.011404 4.920373 16 6 0 1.057800 7.521379 4.582104 17 6 0 0.114234 8.377771 4.147384 18 6 0 0.348397 9.808771 4.259101 19 6 0 1.637491 10.186834 4.203007 20 6 0 2.661769 9.350703 4.358439 21 6 0 3.062554 7.583974 6.292786 22 6 0 2.279402 6.924844 7.358516 23 6 0 0.980516 5.534062 8.859936 24 6 0 1.311182 6.769197 9.346578 25 6 0 0.950138 7.317848 10.667414 26 6 0 0.332427 6.522221 11.641482 27 6 0 -0.010164 7.052488 12.875005 28 6 0 0.268344 8.396468 13.151355 29 6 0 0.890090 9.200406 12.190021 30 6 0 1.226998 8.659682 10.958159 31 6 0 -0.084005 8.951158 14.430556 32 1 0 4.227305 5.638183 0.409540 33 1 0 6.007552 8.813876 2.438667 34 1 0 0.825968 6.470177 4.700504 35 1 0 -0.477048 10.446096 4.570780 36 1 0 3.689888 8.376077 6.689434 37 1 0 0.405201 4.750900 9.331425 38 1 0 0.122495 5.476875 11.442763 39 1 0 -0.487391 6.433534 13.626254 40 1 0 1.104029 10.240024 12.411351 41 1 0 1.708256 9.272552 10.205418 42 1 0 5.317380 8.152128 4.821919 43 1 0 5.576971 6.395828 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067644 4.278316 0.977931 0.000000 6 N 7.610766 7.028009 3.892606 4.851445 4.161977 7 N 5.593668 5.966557 3.876391 2.772020 1.974455 8 N 5.646378 6.180021 2.862188 2.969949 2.553725 9 N 2.567174 5.635013 5.382721 4.192955 5.145284 10 N 9.353320 11.743313 12.354612 11.737282 12.702327 11 C 6.847362 6.495173 4.322609 4.049415 3.206576 12 C 6.915329 6.811086 2.892418 4.277676 3.810843 13 C 4.690870 6.139952 2.742674 2.421592 2.516692 14 C 3.350319 4.911972 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915575 16 C 3.529951 2.338312 3.595452 2.806036 3.125342 17 C 4.630915 1.341323 3.983326 4.131399 4.341505 18 C 5.560858 2.407732 3.567461 5.047875 5.299875 19 C 5.762686 3.569359 2.346562 4.838797 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000962 4.696147 2.898166 3.850846 23 C 1.714327 5.957927 7.077761 4.493882 5.399867 24 C 2.543478 6.139342 6.694450 4.927458 5.886307 25 C 3.989183 7.168919 7.759409 6.383227 7.345736 26 C 4.701613 8.069783 9.094843 7.342859 8.292090 27 C 6.077725 9.154643 10.147695 8.678329 9.634429 28 C 6.764319 9.432961 10.042271 9.152675 10.117328 29 C 6.301566 8.687015 8.859002 8.413568 9.368921 30 C 4.985122 7.535840 7.637071 7.028444 7.982464 31 C 8.197998 10.696629 11.307994 10.583765 11.548715 32 H 7.359638 6.751397 5.281401 4.629673 3.694522 33 H 7.416769 7.309824 2.677514 4.962924 4.650996 34 H 2.934859 2.588973 4.471176 2.437634 2.760694 35 H 6.167516 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092457 3.329521 4.066193 37 H 2.445132 6.539952 8.106525 5.261956 6.109949 38 H 4.422997 8.097030 9.421674 7.191104 8.108109 39 H 6.776183 9.930832 11.161855 9.469990 10.413549 40 H 7.129303 9.154600 9.010587 9.037033 9.975298 41 H 4.921205 7.096717 6.714320 6.584915 7.511485 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719454 6.961880 3.799332 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186094 6.617657 6.142445 0.000000 10 N 15.687053 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609450 2.431812 1.454707 4.896501 12.341243 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922480 3.706758 3.268941 3.606733 10.989355 16 C 5.563653 4.201032 4.199688 4.019383 11.130740 17 C 6.142134 5.139997 5.125374 4.814794 11.369275 18 C 6.390268 5.798592 5.483517 5.080214 11.231857 19 C 5.600097 5.264716 4.682390 5.041994 11.461951 20 C 4.699388 4.181921 3.470503 4.539572 11.508141 21 C 5.779415 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766165 24 C 9.303934 7.563775 7.249463 1.377726 6.863549 25 C 10.631862 8.976233 8.576401 2.459623 5.388564 26 C 11.808860 10.034552 9.739295 3.741038 4.831527 27 C 13.044153 11.337005 10.975077 4.879661 3.508947 28 C 13.218378 11.684899 11.179538 5.072718 2.596034 29 C 12.188290 10.800514 10.192086 4.226242 3.509628 30 C 10.859831 9.426203 8.851230 2.840471 4.833159 31 C 14.580455 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895698 4.210879 4.476897 4.112623 11.214894 35 H 7.432488 6.882902 6.562956 5.482144 10.940683 36 H 6.022578 4.875167 4.031635 2.566612 9.718059 37 H 10.053613 8.029473 8.069643 3.351218 7.730198 38 H 11.847459 9.944737 9.784565 4.095373 5.635197 39 H 13.955354 12.176191 11.878815 5.845191 3.487826 40 H 12.509884 11.279376 10.571316 4.860795 3.489042 41 H 10.082462 8.799899 8.125089 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126528 43 H 4.146898 2.792816 2.085987 5.114037 12.434276 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643453 4.124103 2.680859 1.558252 0.000000 16 C 5.044070 5.059066 3.892164 2.586815 1.482898 17 C 5.750035 5.746703 4.983454 3.820583 2.455484 18 C 6.301523 5.866993 5.296093 4.364250 2.818222 19 C 5.736776 4.917232 4.478466 3.862046 2.419303 20 C 4.803527 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032530 4.829448 4.728084 25 C 10.201202 9.648699 7.309961 6.184377 5.971429 26 C 11.284957 10.869578 8.487011 7.328480 7.192485 27 C 12.578097 12.062119 9.691740 8.580189 8.371468 28 C 12.888238 12.166322 9.869886 8.845985 8.515242 29 C 11.961653 11.098205 8.886970 7.934160 7.522607 30 C 10.595877 9.793548 7.559020 6.563240 6.187779 31 C 14.288078 13.505549 11.231969 10.244191 9.878069 32 H 1.080307 3.136551 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068333 4.438783 34 H 5.145193 5.494977 4.171292 2.767290 2.225221 35 H 7.367435 6.915521 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982426 8.583657 7.380122 7.363771 39 H 13.430769 13.001974 10.606517 9.474505 9.311882 40 H 12.393079 11.380189 9.274806 8.418423 7.924804 41 H 9.920185 8.982577 6.848562 5.939009 5.479321 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650219 22 C 3.091381 4.136462 4.653192 4.583652 3.877043 23 C 4.717547 5.571827 6.311924 6.615654 6.136516 24 C 4.830134 5.572415 6.004031 6.184096 5.776660 25 C 6.089665 6.658300 6.901686 7.105779 6.845828 26 C 7.166541 7.723482 8.080917 8.394254 8.152845 27 C 8.374522 8.828545 9.053147 9.367093 9.216991 28 C 8.649919 9.005309 9.004065 9.227833 9.162665 29 C 7.792796 8.121742 7.972643 8.082329 8.030886 30 C 6.479077 6.906834 6.853446 6.937778 6.789137 31 C 10.016985 10.301053 10.216700 10.444769 10.447318 32 H 5.567987 6.196303 6.874508 6.464345 5.641587 33 H 5.546613 6.151512 6.027423 4.908702 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373178 3.697769 2.727721 37 H 5.536921 6.333493 7.163363 7.574206 7.140090 38 H 7.219656 7.850975 8.391744 8.768865 8.464166 39 H 9.239463 9.694895 9.991713 10.363395 10.213691 40 H 8.287960 8.528823 8.198545 8.225833 8.250264 41 H 5.925484 6.327820 6.123352 6.072055 5.924733 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053268 9.468560 10.898857 33 H 5.003989 6.455421 8.789821 8.599759 9.773834 34 H 2.962807 3.063368 4.266271 4.680903 6.028100 35 H 4.866809 5.269602 6.682022 6.286939 6.999411 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344294 43 H 3.083855 4.111744 6.089262 6.130087 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624807 12.751713 11.375616 33 H 11.052174 12.175079 12.160363 11.019380 9.770323 34 H 6.958698 8.237759 8.685530 7.971897 6.641762 35 H 8.126923 8.983024 8.853409 7.840514 6.847894 36 H 6.263554 7.328271 7.311895 6.226945 4.936423 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718238 9.743305 8.659603 7.392042 43 H 8.494864 9.710496 9.964011 9.061178 7.747552 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082521 5.538382 6.120265 0.000000 35 H 9.980206 7.909670 7.018553 4.186002 0.000000 36 H 8.631220 6.871823 4.861302 3.973705 5.112438 37 H 6.624396 9.746578 9.767509 4.957660 7.475117 38 H 4.586959 11.773168 11.262470 6.851247 8.501574 39 H 2.673584 14.054980 13.153419 9.021933 9.904665 40 H 2.673909 13.227822 11.204146 8.587563 8.001052 41 H 4.600792 10.747720 8.889137 6.239858 6.156453 42 H 11.051666 5.193964 2.567905 4.797550 6.237047 43 H 11.325492 4.806536 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612549 2.250491 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549909 6.332834 4.958746 4.300927 0.000000 41 H 4.134329 4.786142 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830594 10.684814 8.928109 43 H 3.236236 6.968636 8.521813 10.577379 9.502994 41 42 43 41 H 0.000000 42 H 6.577477 0.000000 43 H 7.124349 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327629460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000007 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2699 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2906 933. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000152 -0.000000220 -0.000000887 2 9 -0.000000119 0.000001149 0.000000422 3 9 -0.000000298 0.000001408 0.000000733 4 8 -0.000000062 0.000000935 -0.000000873 5 1 -0.000000069 0.000001303 -0.000001077 6 7 -0.000000373 0.000002781 -0.000000518 7 7 -0.000000067 0.000002314 -0.000000812 8 7 -0.000000361 0.000001531 -0.000000534 9 7 0.000000110 -0.000000657 -0.000000028 10 7 0.000000482 -0.000003794 0.000000963 11 6 -0.000000461 0.000002359 -0.000000521 12 6 -0.000000355 0.000002276 0.000000235 13 6 -0.000000087 0.000001188 -0.000000505 14 6 -0.000000012 0.000000891 -0.000000373 15 6 -0.000000098 0.000000781 0.000000203 16 6 -0.000000252 0.000000941 0.000000000 17 6 -0.000000351 0.000001163 0.000000429 18 6 -0.000000299 0.000000951 0.000001093 19 6 -0.000000442 0.000001108 0.000001171 20 6 -0.000000254 0.000001204 0.000000701 21 6 -0.000000028 0.000000318 -0.000000059 22 6 0.000000033 -0.000000163 -0.000000247 23 6 0.000000256 -0.000000905 -0.000000799 24 6 0.000000216 -0.000001151 -0.000000370 25 6 0.000000264 -0.000001695 0.000000001 26 6 0.000000304 -0.000002115 -0.000000278 27 6 0.000000423 -0.000002548 -0.000000115 28 6 0.000000359 -0.000002748 0.000000583 29 6 0.000000273 -0.000002428 0.000000898 30 6 0.000000293 -0.000001738 0.000000567 31 6 0.000000505 -0.000003430 0.000000524 32 1 -0.000000345 0.000002900 -0.000001049 33 1 -0.000000345 0.000002187 0.000000227 34 1 -0.000000083 0.000000817 -0.000000371 35 1 -0.000000293 0.000000834 0.000001399 36 1 -0.000000048 0.000000201 0.000000235 37 1 0.000000349 -0.000001123 -0.000001097 38 1 0.000000399 -0.000002049 -0.000000788 39 1 0.000000502 -0.000003012 -0.000000349 40 1 0.000000273 -0.000002436 0.000001203 41 1 0.000000178 -0.000001450 0.000000754 42 1 -0.000000178 0.000001070 0.000000045 43 1 -0.000000090 0.000001053 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003794 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000075 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 119 121 212 DE= -4.55D-13 DEPred=-5.94D-12 R= 7.65D-02 Trust test= 7.65D-02 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00053 0.00270 0.00394 0.00656 0.00868 Eigenvalues --- 0.01114 0.01573 0.01630 0.01710 0.01762 Eigenvalues --- 0.01826 0.01924 0.01974 0.02037 0.02095 Eigenvalues --- 0.02114 0.02144 0.02153 0.02182 0.02192 Eigenvalues --- 0.02206 0.02211 0.02257 0.02272 0.02366 Eigenvalues --- 0.02507 0.02567 0.02577 0.02625 0.02965 Eigenvalues --- 0.03228 0.03651 0.04871 0.05320 0.05690 Eigenvalues --- 0.05979 0.06164 0.06802 0.07048 0.07503 Eigenvalues --- 0.07882 0.08160 0.09168 0.10552 0.12311 Eigenvalues --- 0.13015 0.14410 0.15498 0.15869 0.15935 Eigenvalues --- 0.15984 0.16000 0.16007 0.16051 0.16097 Eigenvalues --- 0.16494 0.17010 0.18404 0.19311 0.21185 Eigenvalues --- 0.22008 0.22199 0.22901 0.23235 0.23874 Eigenvalues --- 0.24042 0.24349 0.24425 0.24829 0.24991 Eigenvalues --- 0.25392 0.25588 0.26013 0.27595 0.28726 Eigenvalues --- 0.29523 0.30607 0.31298 0.31909 0.32604 Eigenvalues --- 0.33245 0.34048 0.34387 0.34742 0.34856 Eigenvalues --- 0.35119 0.35212 0.35327 0.35362 0.35420 Eigenvalues --- 0.35454 0.35549 0.35624 0.35826 0.35989 Eigenvalues --- 0.36119 0.37668 0.39771 0.40334 0.42454 Eigenvalues --- 0.42545 0.44565 0.45650 0.46108 0.46369 Eigenvalues --- 0.47049 0.47596 0.48512 0.48991 0.50302 Eigenvalues --- 0.50781 0.51784 0.52080 0.52214 0.54725 Eigenvalues --- 0.55078 0.55836 0.57117 0.59013 0.61354 Eigenvalues --- 0.64315 0.71078 1.30291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.38171677D-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: 0.37646 0.62354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49767 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.210085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315361 7.281427 2 9 0 -1.115674 7.945783 3.831372 3 9 0 3.888847 9.618389 3.864477 4 8 0 3.105101 5.629128 4.901138 5 1 0 3.257155 5.388173 3.965633 6 7 0 5.277058 7.434519 0.956562 7 7 0 4.369515 6.034439 2.467812 8 7 0 4.958079 7.079231 3.088883 9 7 0 2.047210 7.544766 8.477737 10 7 0 -0.367746 9.397641 15.460561 11 6 0 4.583848 6.293989 1.190474 12 6 0 5.490524 7.902978 2.173891 13 6 0 4.934248 7.174478 4.540274 14 6 0 3.530664 6.931666 5.060429 15 6 0 2.415900 8.011404 4.920372 16 6 0 1.057800 7.521378 4.582104 17 6 0 0.114233 8.377769 4.147387 18 6 0 0.348395 9.808770 4.259105 19 6 0 1.637488 10.186833 4.203009 20 6 0 2.661768 9.350703 4.358438 21 6 0 3.062554 7.583975 6.292786 22 6 0 2.279403 6.924844 7.358516 23 6 0 0.980517 5.534062 8.859935 24 6 0 1.311182 6.769197 9.346578 25 6 0 0.950138 7.317848 10.667414 26 6 0 0.332421 6.522222 11.641480 27 6 0 -0.010170 7.052489 12.875002 28 6 0 0.268344 8.396468 13.151355 29 6 0 0.890095 9.200405 12.190023 30 6 0 1.227003 8.659681 10.958160 31 6 0 -0.084005 8.951158 14.430555 32 1 0 4.227308 5.638180 0.409541 33 1 0 6.007551 8.813877 2.438665 34 1 0 0.825969 6.470175 4.700503 35 1 0 -0.477050 10.446094 4.570786 36 1 0 3.689887 8.376078 6.689434 37 1 0 0.405203 4.750899 9.331425 38 1 0 0.122485 5.476878 11.442759 39 1 0 -0.487400 6.433537 13.626250 40 1 0 1.104038 10.240022 12.411355 41 1 0 1.708265 9.272550 10.205422 42 1 0 5.317380 8.152131 4.821917 43 1 0 5.576972 6.395831 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827029 4.932163 4.195608 0.000000 5 H 3.701985 5.067646 4.278317 0.977931 0.000000 6 N 7.610766 7.028012 3.892606 4.851444 4.161976 7 N 5.593667 5.966560 3.876391 2.772020 1.974455 8 N 5.646378 6.180022 2.862188 2.969948 2.553725 9 N 2.567174 5.635011 5.382723 4.192955 5.145284 10 N 9.353320 11.743309 12.354614 11.737282 12.702327 11 C 6.847361 6.495177 4.322609 4.049415 3.206575 12 C 6.915329 6.811088 2.892418 4.277676 3.810842 13 C 4.690871 6.139952 2.742675 2.421592 2.516692 14 C 3.350319 4.911972 2.962613 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529950 2.338312 3.595452 2.806036 3.125342 17 C 4.630913 1.341323 3.983326 4.131400 4.341507 18 C 5.560855 2.407732 3.567461 5.047875 5.299876 19 C 5.762684 3.569358 2.346562 4.838796 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273879 2.399984 3.205473 22 C 1.743887 5.000961 4.696148 2.898166 3.850846 23 C 1.714327 5.957924 7.077762 4.493882 5.399867 24 C 2.543478 6.139339 6.694452 4.927458 5.886307 25 C 3.989183 7.168915 7.759411 6.383227 7.345736 26 C 4.701613 8.069776 9.094844 7.342859 8.292090 27 C 6.077725 9.154636 10.147697 8.678329 9.634429 28 C 6.764320 9.432958 10.042273 9.152674 10.117328 29 C 6.301567 8.687015 8.859004 8.413568 9.368921 30 C 4.985122 7.535841 7.637073 7.028444 7.982463 31 C 8.197998 10.696626 11.307996 10.583765 11.548715 32 H 7.359637 6.751401 5.281401 4.629672 3.694521 33 H 7.416769 7.309826 2.677515 4.962924 4.650995 34 H 2.934859 2.588974 4.471176 2.437634 2.760694 35 H 6.167512 2.684422 4.499447 6.011996 6.316095 36 H 3.746197 5.607770 3.092459 3.329522 4.066193 37 H 2.445131 6.539949 8.106526 5.261956 6.109949 38 H 4.422997 8.097020 9.421675 7.191105 8.108110 39 H 6.776183 9.930823 11.161856 9.469991 10.413549 40 H 7.129303 9.154602 9.010589 9.037032 9.975298 41 H 4.921205 7.096721 6.714322 6.584915 7.511485 42 H 5.274714 6.512137 2.259936 3.356486 3.552071 43 H 4.719454 6.961881 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617657 6.142445 0.000000 10 N 15.687053 14.232508 13.667401 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420322 12 C 1.321707 2.198746 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896501 12.341243 14 C 4.488260 2.868859 2.438500 3.775516 11.377230 15 C 4.922481 3.706758 3.268941 3.606733 10.989354 16 C 5.563654 4.201033 4.199688 4.019382 11.130740 17 C 6.142137 5.140000 5.125376 4.814792 11.369272 18 C 6.390272 5.798596 5.483519 5.080211 11.231852 19 C 5.600101 5.264718 4.682392 5.041992 11.461948 20 C 4.699390 4.181922 3.470504 4.539572 11.508140 21 C 5.779416 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766165 24 C 9.303934 7.563775 7.249464 1.377726 6.863549 25 C 10.631862 8.976232 8.576401 2.459623 5.388564 26 C 11.808860 10.034552 9.739295 3.741038 4.831527 27 C 13.044153 11.337005 10.975078 4.879661 3.508947 28 C 13.218378 11.684899 11.179538 5.072718 2.596034 29 C 12.188291 10.800513 10.192086 4.226242 3.509627 30 C 10.859831 9.426202 8.851230 2.840470 4.833159 31 C 14.580455 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179656 33 H 2.152412 3.226342 2.129125 7.332485 14.510513 34 H 5.895697 4.210878 4.476897 4.112623 11.214894 35 H 7.432493 6.882906 6.562958 5.482140 10.940677 36 H 6.022579 4.875167 4.031635 2.566612 9.718058 37 H 10.053612 8.029473 8.069643 3.351218 7.730198 38 H 11.847460 9.944738 9.784567 4.095373 5.635197 39 H 13.955355 12.176191 11.878816 5.845192 3.487826 40 H 12.509884 11.279375 10.571315 4.860794 3.489042 41 H 10.082462 8.799898 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126529 43 H 4.146898 2.792816 2.085987 5.114037 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643453 4.124103 2.680858 1.558252 0.000000 16 C 5.044072 5.059066 3.892165 2.586815 1.482898 17 C 5.750038 5.746705 4.983455 3.820584 2.455484 18 C 6.301527 5.866996 5.296093 4.364250 2.818222 19 C 5.736780 4.917235 4.478467 3.862046 2.419303 20 C 4.803529 3.856166 3.151696 2.664491 1.473073 21 C 5.478320 4.791878 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507768 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032530 4.829448 4.728084 25 C 10.201202 9.648700 7.309962 6.184378 5.971429 26 C 11.284957 10.869579 8.487012 7.328480 7.192484 27 C 12.578097 12.062120 9.691742 8.580190 8.371468 28 C 12.888238 12.166322 9.869886 8.845985 8.515242 29 C 11.961653 11.098205 8.886969 7.934159 7.522607 30 C 10.595877 9.793548 7.559019 6.563240 6.187780 31 C 14.288078 13.505550 11.231969 10.244191 9.878069 32 H 1.080307 3.136552 4.463511 4.877415 5.409343 33 H 3.151943 1.080352 2.873390 4.068333 4.438783 34 H 5.145192 5.494976 4.171292 2.767290 2.225221 35 H 7.367440 6.915524 6.323492 5.352823 3.797247 36 H 5.947505 4.884285 2.758834 2.182964 2.210341 37 H 9.279940 9.328793 7.024324 5.724129 5.842190 38 H 11.210744 10.982427 8.583660 7.380123 7.363769 39 H 13.430769 13.001975 10.606518 9.474505 9.311880 40 H 12.393079 11.380188 9.274804 8.418422 7.924805 41 H 9.920186 8.982577 6.848560 5.939008 5.479323 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056135 3.629442 2.650218 22 C 3.091380 4.136461 4.653189 4.583651 3.877043 23 C 4.717546 5.571825 6.311921 6.615652 6.136516 24 C 4.830134 5.572412 6.004027 6.184093 5.776659 25 C 6.089664 6.658297 6.901682 7.105776 6.845827 26 C 7.166538 7.723477 8.080910 8.394249 8.152843 27 C 8.374520 8.828540 9.053140 9.367089 9.216990 28 C 8.649918 9.005306 9.004061 9.227830 9.162665 29 C 7.792797 8.121742 7.972642 8.082328 8.030886 30 C 6.479078 6.906835 6.853445 6.937778 6.789138 31 C 10.016985 10.301050 10.216696 10.444766 10.447318 32 H 5.567989 6.196307 6.874513 6.464350 5.641590 33 H 5.546614 6.151513 6.027426 4.908704 3.894609 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387175 4.373177 3.697767 2.727721 37 H 5.536920 6.333491 7.163359 7.574203 7.140089 38 H 7.219652 7.850968 8.391735 8.768859 8.464164 39 H 9.239460 9.694888 9.991705 10.363390 10.213689 40 H 8.287963 8.528825 8.198546 8.225833 8.250265 41 H 5.925488 6.327824 6.123354 6.072057 5.924735 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485601 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053267 9.468559 10.898857 33 H 5.003990 6.455422 8.789822 8.599759 9.773835 34 H 2.962808 3.063369 4.266271 4.680904 6.028100 35 H 4.866806 5.269599 6.682017 6.286933 6.999405 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199571 7.344295 43 H 3.083854 4.111744 6.089263 6.130087 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920911 13.241760 13.624807 12.751713 11.375617 33 H 11.052176 12.175081 12.160364 11.019381 9.770323 34 H 6.958697 8.237758 8.685531 7.971899 6.641765 35 H 8.126914 8.983014 8.853403 7.840511 6.847892 36 H 6.263555 7.328272 7.311895 6.226944 4.936421 37 H 2.911913 4.245797 5.282118 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718239 9.743305 8.659602 7.392041 43 H 8.494866 9.710498 9.964010 9.061176 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451072 4.167933 0.000000 34 H 10.082522 5.538382 6.120265 0.000000 35 H 9.980199 7.909676 7.018555 4.186002 0.000000 36 H 8.631219 6.871823 4.861303 3.973706 5.112436 37 H 6.624396 9.746577 9.767509 4.957660 7.475112 38 H 4.586959 11.773168 11.262472 6.851244 8.501562 39 H 2.673584 14.054979 13.153421 9.021931 9.904653 40 H 2.673909 13.227822 11.204145 8.587566 8.001051 41 H 4.600791 10.747720 8.889137 6.239862 6.156454 42 H 11.051667 5.193964 2.567905 4.797550 6.237046 43 H 11.325492 4.806536 3.519907 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612550 2.250490 0.000000 39 H 8.327222 4.698247 2.460648 0.000000 40 H 6.549907 6.332835 4.958746 4.300927 0.000000 41 H 4.134327 4.786143 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830598 10.684817 8.928107 43 H 3.236236 6.968636 8.521817 10.577381 9.502991 41 42 43 41 H 0.000000 42 H 6.577474 0.000000 43 H 7.124345 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327865820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 331. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000175 -0.000000182 -0.000000962 2 9 -0.000000287 0.000001117 0.000000363 3 9 -0.000000340 0.000001409 0.000000766 4 8 -0.000000015 0.000000923 -0.000000888 5 1 -0.000000084 0.000001325 -0.000001026 6 7 -0.000000438 0.000002711 -0.000000150 7 7 -0.000000278 0.000001923 -0.000000818 8 7 -0.000000168 0.000001875 -0.000000358 9 7 0.000000080 -0.000000708 -0.000000004 10 7 0.000000492 -0.000003811 0.000000930 11 6 -0.000000285 0.000002689 -0.000000834 12 6 -0.000000328 0.000002204 -0.000000256 13 6 -0.000000170 0.000001174 -0.000000311 14 6 -0.000000125 0.000000840 -0.000000356 15 6 -0.000000211 0.000000929 0.000000139 16 6 -0.000000101 0.000000906 0.000000081 17 6 -0.000000203 0.000001032 0.000000505 18 6 -0.000000308 0.000001044 0.000001043 19 6 -0.000000251 0.000001134 0.000001155 20 6 -0.000000335 0.000001073 0.000000718 21 6 -0.000000031 0.000000316 -0.000000084 22 6 0.000000089 -0.000000200 -0.000000319 23 6 0.000000271 -0.000000867 -0.000000787 24 6 0.000000207 -0.000001056 -0.000000232 25 6 0.000000285 -0.000001669 -0.000000047 26 6 0.000000438 -0.000002110 -0.000000367 27 6 0.000000440 -0.000002783 -0.000000105 28 6 0.000000408 -0.000002815 0.000000393 29 6 0.000000312 -0.000002283 0.000000672 30 6 0.000000193 -0.000001831 0.000000501 31 6 0.000000394 -0.000003256 0.000000949 32 1 -0.000000338 0.000002912 -0.000000946 33 1 -0.000000402 0.000002088 0.000000256 34 1 -0.000000088 0.000000899 -0.000000386 35 1 -0.000000354 0.000000864 0.000001404 36 1 -0.000000069 0.000000176 0.000000230 37 1 0.000000323 -0.000001150 -0.000001080 38 1 0.000000445 -0.000002064 -0.000000754 39 1 0.000000533 -0.000003028 -0.000000281 40 1 0.000000219 -0.000002396 0.000001224 41 1 0.000000123 -0.000001436 0.000000759 42 1 -0.000000179 0.000001077 0.000000013 43 1 -0.000000041 0.000001006 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 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 0.000000213 RMS 0.000000031 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 119 121 213 DE= -3.59D-11 DEPred=-7.21D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00270 0.00418 0.00661 0.00868 Eigenvalues --- 0.01164 0.01573 0.01631 0.01715 0.01786 Eigenvalues --- 0.01827 0.01925 0.01974 0.02037 0.02095 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02224 0.02258 0.02273 0.02367 Eigenvalues --- 0.02507 0.02575 0.02585 0.02627 0.03023 Eigenvalues --- 0.03245 0.03656 0.04897 0.05354 0.05706 Eigenvalues --- 0.06000 0.06161 0.06801 0.07091 0.07503 Eigenvalues --- 0.07882 0.08176 0.09175 0.10586 0.12401 Eigenvalues --- 0.13015 0.14405 0.15506 0.15872 0.15940 Eigenvalues --- 0.15987 0.16001 0.16007 0.16051 0.16108 Eigenvalues --- 0.16494 0.17073 0.18405 0.19421 0.21193 Eigenvalues --- 0.22008 0.22221 0.22918 0.23235 0.23885 Eigenvalues --- 0.24042 0.24351 0.24462 0.24829 0.24991 Eigenvalues --- 0.25397 0.25657 0.26055 0.27694 0.28808 Eigenvalues --- 0.29651 0.30679 0.31445 0.32032 0.32604 Eigenvalues --- 0.33298 0.34308 0.34383 0.34743 0.34897 Eigenvalues --- 0.35122 0.35259 0.35331 0.35363 0.35420 Eigenvalues --- 0.35454 0.35556 0.35630 0.35827 0.35990 Eigenvalues --- 0.36128 0.38172 0.39690 0.40330 0.42457 Eigenvalues --- 0.42544 0.44841 0.45650 0.46137 0.46375 Eigenvalues --- 0.47047 0.47825 0.48596 0.49201 0.50344 Eigenvalues --- 0.50787 0.51805 0.52142 0.52194 0.54681 Eigenvalues --- 0.55257 0.55759 0.57119 0.59161 0.61325 Eigenvalues --- 0.64315 0.71241 1.30251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.39273579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81086 0.18914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49767 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 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2.73690 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 0.00000 0.00000 0.00000 3.00203 D77 1.19189 0.00000 0.00000 0.00000 0.00000 1.19189 D78 -1.96273 0.00000 0.00000 0.00000 0.00000 -1.96272 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01774 0.00000 0.00000 -0.00000 0.00000 -3.01774 D86 0.12475 0.00000 0.00000 -0.00000 0.00000 0.12475 D87 0.13196 0.00000 0.00000 -0.00000 0.00000 0.13196 D88 -3.00874 0.00000 0.00000 -0.00000 0.00000 -3.00874 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14091 0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-1.750873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612502 5.315358 7.281430 2 9 0 -1.115671 7.945783 3.831370 3 9 0 3.888852 9.618388 3.864485 4 8 0 3.105101 5.629126 4.901138 5 1 0 3.257152 5.388173 3.965632 6 7 0 5.277052 7.434524 0.956562 7 7 0 4.369509 6.034443 2.467810 8 7 0 4.958077 7.079232 3.088882 9 7 0 2.047211 7.544765 8.477738 10 7 0 -0.367752 9.397644 15.460558 11 6 0 4.583839 6.293996 1.190472 12 6 0 5.490522 7.902979 2.173891 13 6 0 4.934249 7.174475 4.540273 14 6 0 3.530665 6.931664 5.060430 15 6 0 2.415901 8.011403 4.920375 16 6 0 1.057801 7.521378 4.582106 17 6 0 0.114236 8.377769 4.147385 18 6 0 0.348399 9.808769 4.259101 19 6 0 1.637492 10.186833 4.203008 20 6 0 2.661770 9.350702 4.358441 21 6 0 3.062557 7.583973 6.292787 22 6 0 2.279406 6.924842 7.358518 23 6 0 0.980521 5.534060 8.859938 24 6 0 1.311184 6.769196 9.346579 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332423 6.522222 11.641481 27 6 0 -0.010169 7.052490 12.875003 28 6 0 0.268341 8.396470 13.151354 29 6 0 0.890092 9.200406 12.190021 30 6 0 1.227001 8.659681 10.958159 31 6 0 -0.084010 8.951161 14.430554 32 1 0 4.227295 5.638190 0.409538 33 1 0 6.007553 8.813876 2.438666 34 1 0 0.825970 6.470176 4.700507 35 1 0 -0.477047 10.446094 4.570778 36 1 0 3.689891 8.376075 6.689435 37 1 0 0.405207 4.750897 9.331428 38 1 0 0.122490 5.476877 11.442762 39 1 0 -0.487399 6.433537 13.626251 40 1 0 1.104032 10.240024 12.411351 41 1 0 1.708262 9.272550 10.205420 42 1 0 5.317383 8.152126 4.821918 43 1 0 5.576972 6.395826 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124937 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701985 5.067640 4.278317 0.977931 0.000000 6 N 7.610766 7.028002 3.892605 4.851445 4.161977 7 N 5.593667 5.966549 3.876389 2.772020 1.974455 8 N 5.646378 6.180017 2.862187 2.969949 2.553726 9 N 2.567174 5.635013 5.382718 4.192955 5.145284 10 N 9.353321 11.743309 12.354608 11.737282 12.702327 11 C 6.847361 6.495164 4.322607 4.049415 3.206576 12 C 6.915329 6.811083 2.892418 4.277676 3.810843 13 C 4.690870 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915574 16 C 3.529953 2.338312 3.595453 2.806035 3.125340 17 C 4.630917 1.341323 3.983327 4.131398 4.341502 18 C 5.560861 2.407731 3.567461 5.047874 5.299872 19 C 5.762688 3.569359 2.346562 4.838797 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000963 4.696145 2.898167 3.850846 23 C 1.714327 5.957929 7.077759 4.493882 5.399867 24 C 2.543478 6.139342 6.694448 4.927459 5.886307 25 C 3.989183 7.168917 7.759406 6.383227 7.345736 26 C 4.701613 8.069779 9.094839 7.342860 8.292090 27 C 6.077725 9.154639 10.147692 8.678329 9.634430 28 C 6.764320 9.432958 10.042267 9.152675 10.117328 29 C 6.301567 8.687014 8.858997 8.413568 9.368921 30 C 4.985122 7.535840 7.637067 7.028444 7.982463 31 C 8.197998 10.696626 11.307990 10.583766 11.548715 32 H 7.359638 6.751385 5.281399 4.629673 3.694522 33 H 7.416769 7.309823 2.677516 4.962925 4.650996 34 H 2.934859 2.588973 4.471177 2.437633 2.760692 35 H 6.167520 2.684422 4.499447 6.011996 6.316091 36 H 3.746197 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539954 8.106523 5.261956 6.109949 38 H 4.422997 8.097025 9.421671 7.191105 8.108110 39 H 6.776183 9.930826 11.161852 9.469991 10.413549 40 H 7.129303 9.154600 9.010582 9.037033 9.975297 41 H 4.921205 7.096719 6.714316 6.584915 7.511485 42 H 5.274713 6.512138 2.259934 3.356485 3.552071 43 H 4.719453 6.961878 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350454 0.000000 9 N 8.186093 6.617656 6.142445 0.000000 10 N 15.687051 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896502 12.341245 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922478 3.706755 3.268940 3.606732 10.989352 16 C 5.563649 4.201027 4.199686 4.019381 11.130737 17 C 6.142128 5.139990 5.125370 4.814794 11.369272 18 C 6.390261 5.798585 5.483514 5.080214 11.231854 19 C 5.600091 5.264710 4.682387 5.041994 11.461948 20 C 4.699385 4.181917 3.470501 4.539570 11.508137 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766165 24 C 9.303933 7.563774 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576401 2.459623 5.388564 26 C 11.808859 10.034552 9.739296 3.741038 4.831527 27 C 13.044152 11.337005 10.975078 4.879661 3.508947 28 C 13.218377 11.684899 11.179538 5.072718 2.596034 29 C 12.188288 10.800512 10.192086 4.226242 3.509628 30 C 10.859829 9.426201 8.851230 2.840470 4.833159 31 C 14.580454 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572260 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895696 4.210875 4.476896 4.112620 11.214890 35 H 7.432481 6.882895 6.562953 5.482146 10.940682 36 H 6.022577 4.875166 4.031635 2.566613 9.718059 37 H 10.053612 8.029473 8.069643 3.351218 7.730198 38 H 11.847459 9.944738 9.784567 4.095373 5.635197 39 H 13.955354 12.176192 11.878816 5.845192 3.487826 40 H 12.509881 11.279374 10.571315 4.860794 3.489042 41 H 10.082459 8.799897 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126530 43 H 4.146898 2.792817 2.085987 5.114040 12.434281 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643449 4.124102 2.680859 1.558252 0.000000 16 C 5.044065 5.059064 3.892164 2.586815 1.482898 17 C 5.750026 5.746699 4.983453 3.820583 2.455484 18 C 6.301514 5.866990 5.296092 4.364250 2.818222 19 C 5.736769 4.917229 4.478466 3.862046 2.419304 20 C 4.803523 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672787 23 C 8.507768 8.405659 6.081318 4.784641 4.870082 24 C 8.801033 8.378531 6.032531 4.829448 4.728083 25 C 10.201201 9.648699 7.309963 6.184378 5.971427 26 C 11.284956 10.869578 8.487013 7.328480 7.192483 27 C 12.578096 12.062120 9.691743 8.580190 8.371466 28 C 12.888236 12.166322 9.869888 8.845985 8.515239 29 C 11.961651 11.098204 8.886971 7.934159 7.522605 30 C 10.595874 9.793548 7.559021 6.563240 6.187777 31 C 14.288076 13.505549 11.231972 10.244191 9.878066 32 H 1.080307 3.136552 4.463511 4.877414 5.409338 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145189 5.494976 4.171292 2.767290 2.225221 35 H 7.367426 6.915517 6.323492 5.352825 3.797247 36 H 5.947503 4.884284 2.758835 2.182964 2.210341 37 H 9.279940 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982427 8.583660 7.380123 7.363769 39 H 13.430768 13.001975 10.606520 9.474506 9.311879 40 H 12.393076 11.380187 9.274807 8.418422 7.924802 41 H 9.920183 8.982576 6.848562 5.939008 5.479320 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650219 22 C 3.091381 4.136463 4.653194 4.583654 3.877043 23 C 4.717547 5.571829 6.311927 6.615656 6.136516 24 C 4.830133 5.572415 6.004032 6.184096 5.776658 25 C 6.089663 6.658299 6.901686 7.105778 6.845826 26 C 7.166538 7.723479 8.080915 8.394252 8.152842 27 C 8.374518 8.828542 9.053144 9.367091 9.216988 28 C 8.649915 9.005306 9.004064 9.227831 9.162662 29 C 7.792794 8.121741 7.972643 8.082328 8.030883 30 C 6.479075 6.906834 6.853447 6.937778 6.789135 31 C 10.016982 10.301050 10.216698 10.444766 10.447315 32 H 5.567981 6.196293 6.874496 6.464337 5.641582 33 H 5.546614 6.151511 6.027422 4.908701 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333495 7.163365 7.574207 7.140090 38 H 7.219653 7.850972 8.391741 8.768863 8.464164 39 H 9.239459 9.694890 9.991709 10.363392 10.213688 40 H 8.287958 8.528823 8.198546 8.225832 8.250261 41 H 5.925484 6.327822 6.123355 6.072056 5.924732 42 H 4.312701 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305181 7.330625 9.053267 9.468558 10.898855 33 H 5.003990 6.455422 8.789822 8.599759 9.773834 34 H 2.962807 3.063367 4.266270 4.680901 6.028097 35 H 4.866811 5.269606 6.682026 6.286941 6.999412 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471477 3.734004 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920909 13.241758 13.624804 12.751709 11.375613 33 H 11.052175 12.175081 12.160364 11.019380 9.770323 34 H 6.958694 8.237755 8.685526 7.971894 6.641760 35 H 8.126922 8.983022 8.853409 7.840515 6.847897 36 H 6.263555 7.328272 7.311895 6.226945 4.936422 37 H 2.911913 4.245797 5.282118 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603072 9.718240 9.743306 8.659604 7.392042 43 H 8.494869 9.710502 9.964015 9.061181 7.747555 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082517 5.538378 6.120266 0.000000 35 H 9.980205 7.909658 7.018552 4.186001 0.000000 36 H 8.631221 6.871821 4.861302 3.973705 5.112441 37 H 6.624396 9.746577 9.767509 4.957659 7.475121 38 H 4.586959 11.773167 11.262472 6.851242 8.501572 39 H 2.673584 14.054978 13.153420 9.021928 9.904661 40 H 2.673909 13.227818 11.204145 8.587560 8.001054 41 H 4.600792 10.747716 8.889136 6.239856 6.156458 42 H 11.051668 5.193964 2.567905 4.797550 6.237049 43 H 11.325498 4.806537 3.519907 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612550 2.250490 0.000000 39 H 8.327222 4.698247 2.460648 0.000000 40 H 6.549909 6.332835 4.958746 4.300927 0.000000 41 H 4.134328 4.786143 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830597 10.684817 8.928110 43 H 3.236238 6.968636 8.521819 10.577385 9.502997 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124351 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329461253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2007 765. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000160 -0.000000178 -0.000000923 2 9 -0.000000225 0.000001141 0.000000394 3 9 -0.000000351 0.000001401 0.000000713 4 8 -0.000000042 0.000000909 -0.000000876 5 1 -0.000000066 0.000001323 -0.000001037 6 7 -0.000000398 0.000002689 -0.000000217 7 7 -0.000000221 0.000002029 -0.000000843 8 7 -0.000000236 0.000001815 -0.000000398 9 7 0.000000141 -0.000000717 -0.000000022 10 7 0.000000521 -0.000003836 0.000000917 11 6 -0.000000263 0.000002536 -0.000000751 12 6 -0.000000404 0.000002272 -0.000000143 13 6 -0.000000128 0.000001166 -0.000000375 14 6 -0.000000110 0.000000874 -0.000000392 15 6 -0.000000164 0.000000834 0.000000184 16 6 -0.000000164 0.000000954 0.000000007 17 6 -0.000000247 0.000000999 0.000000472 18 6 -0.000000328 0.000001078 0.000001102 19 6 -0.000000321 0.000001071 0.000001164 20 6 -0.000000241 0.000001172 0.000000710 21 6 -0.000000074 0.000000339 -0.000000046 22 6 0.000000063 -0.000000150 -0.000000296 23 6 0.000000224 -0.000000888 -0.000000788 24 6 0.000000215 -0.000001096 -0.000000275 25 6 0.000000269 -0.000001681 -0.000000013 26 6 0.000000405 -0.000002091 -0.000000375 27 6 0.000000421 -0.000002860 -0.000000143 28 6 0.000000424 -0.000002836 0.000000375 29 6 0.000000370 -0.000002249 0.000000639 30 6 0.000000219 -0.000001839 0.000000502 31 6 0.000000352 -0.000003203 0.000001014 32 1 -0.000000326 0.000002882 -0.000000982 33 1 -0.000000392 0.000002143 0.000000259 34 1 -0.000000086 0.000000857 -0.000000395 35 1 -0.000000330 0.000000853 0.000001435 36 1 -0.000000055 0.000000185 0.000000231 37 1 0.000000330 -0.000001136 -0.000001094 38 1 0.000000421 -0.000002044 -0.000000753 39 1 0.000000517 -0.000003019 -0.000000279 40 1 0.000000236 -0.000002390 0.000001243 41 1 0.000000131 -0.000001435 0.000000772 42 1 -0.000000172 0.000001089 0.000000025 43 1 -0.000000073 0.000001034 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003836 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 0.000000274 RMS 0.000000042 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 119 121 214 DE= 5.00D-12 DEPred=-1.75D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00063 0.00274 0.00400 0.00660 0.00868 Eigenvalues --- 0.01137 0.01574 0.01631 0.01714 0.01777 Eigenvalues --- 0.01827 0.01925 0.01974 0.02038 0.02095 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02220 0.02257 0.02273 0.02368 Eigenvalues --- 0.02507 0.02573 0.02578 0.02626 0.02997 Eigenvalues --- 0.03239 0.03653 0.04902 0.05353 0.05700 Eigenvalues --- 0.05992 0.06161 0.06801 0.07080 0.07503 Eigenvalues --- 0.07882 0.08177 0.09174 0.10575 0.12388 Eigenvalues --- 0.13016 0.14406 0.15507 0.15871 0.15936 Eigenvalues --- 0.15985 0.16000 0.16007 0.16050 0.16104 Eigenvalues --- 0.16494 0.17039 0.18407 0.19364 0.21187 Eigenvalues --- 0.22008 0.22211 0.22907 0.23242 0.23877 Eigenvalues --- 0.24044 0.24352 0.24440 0.24831 0.24991 Eigenvalues --- 0.25397 0.25636 0.26044 0.27646 0.28773 Eigenvalues --- 0.29588 0.30663 0.31399 0.31976 0.32604 Eigenvalues --- 0.33283 0.34253 0.34395 0.34741 0.34889 Eigenvalues --- 0.35121 0.35246 0.35330 0.35362 0.35420 Eigenvalues --- 0.35454 0.35551 0.35627 0.35827 0.35989 Eigenvalues --- 0.36124 0.38076 0.39751 0.40332 0.42457 Eigenvalues --- 0.42540 0.44751 0.45649 0.46132 0.46368 Eigenvalues --- 0.47086 0.47720 0.48579 0.49068 0.50336 Eigenvalues --- 0.50778 0.51789 0.52106 0.52197 0.54692 Eigenvalues --- 0.55153 0.55806 0.57158 0.59094 0.61373 Eigenvalues --- 0.64315 0.71572 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.13735515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53630 0.46370 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 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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3.07447 0.00000 0.00000 0.00000 0.00001 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00001 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00001 0.00001 1.24708 D58 -2.03916 0.00000 0.00000 0.00000 0.00001 -2.03915 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 -0.00000 0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.924765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612493 5.315363 7.281425 2 9 0 -1.115676 7.945786 3.831371 3 9 0 3.888845 9.618389 3.864473 4 8 0 3.105099 5.629129 4.901137 5 1 0 3.257156 5.388173 3.965633 6 7 0 5.277063 7.434515 0.956564 7 7 0 4.369521 6.034435 2.467814 8 7 0 4.958081 7.079230 3.088885 9 7 0 2.047208 7.544768 8.477736 10 7 0 -0.367741 9.397638 15.460564 11 6 0 4.583856 6.293984 1.190476 12 6 0 5.490524 7.902977 2.173892 13 6 0 4.934247 7.174479 4.540275 14 6 0 3.530662 6.931667 5.060429 15 6 0 2.415898 8.011405 4.920371 16 6 0 1.057798 7.521379 4.582102 17 6 0 0.114231 8.377772 4.147386 18 6 0 0.348394 9.808772 4.259105 19 6 0 1.637487 10.186834 4.203009 20 6 0 2.661766 9.350704 4.358436 21 6 0 3.062552 7.583977 6.292785 22 6 0 2.279400 6.924846 7.358515 23 6 0 0.980513 5.534064 8.859934 24 6 0 1.311180 6.769199 9.346577 25 6 0 0.950137 7.317848 10.667414 26 6 0 0.332424 6.522221 11.641480 27 6 0 -0.010166 7.052487 12.875004 28 6 0 0.268346 8.396467 13.151356 29 6 0 0.890095 9.200404 12.190024 30 6 0 1.227001 8.659681 10.958160 31 6 0 -0.084001 8.951156 14.430558 32 1 0 4.227318 5.638172 0.409544 33 1 0 6.007549 8.813878 2.438665 34 1 0 0.825967 6.470177 4.700500 35 1 0 -0.477050 10.446096 4.570787 36 1 0 3.689884 8.376080 6.689433 37 1 0 0.405198 4.750902 9.331423 38 1 0 0.122490 5.476876 11.442760 39 1 0 -0.487394 6.433533 13.626252 40 1 0 1.104036 10.240022 12.411355 41 1 0 1.708260 9.272551 10.205420 42 1 0 5.317378 8.152132 4.821917 43 1 0 5.576971 6.395833 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947552 5.276735 0.000000 4 O 2.827029 4.932164 4.195608 0.000000 5 H 3.701985 5.067649 4.278316 0.977931 0.000000 6 N 7.610765 7.028017 3.892607 4.851444 4.161975 7 N 5.593668 5.966568 3.876393 2.772020 1.974455 8 N 5.646378 6.180026 2.862189 2.969948 2.553724 9 N 2.567173 5.635012 5.382725 4.192954 5.145284 10 N 9.353321 11.743313 12.354619 11.737282 12.702328 11 C 6.847362 6.495186 4.322611 4.049415 3.206575 12 C 6.915329 6.811090 2.892417 4.277675 3.810841 13 C 4.690871 6.139954 2.742676 2.421593 2.516692 14 C 3.350319 4.911972 2.962613 1.379523 1.912004 15 C 3.672694 3.696247 2.422167 2.480042 2.915576 16 C 3.529949 2.338313 3.595451 2.806036 3.125345 17 C 4.630911 1.341323 3.983326 4.131400 4.341510 18 C 5.560853 2.407732 3.567461 5.047876 5.299879 19 C 5.762682 3.569358 2.346562 4.838796 5.070190 20 C 5.092034 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862823 3.273880 2.399984 3.205473 22 C 1.743887 5.000960 4.696149 2.898166 3.850846 23 C 1.714327 5.957923 7.077763 4.493882 5.399867 24 C 2.543478 6.139339 6.694454 4.927458 5.886307 25 C 3.989182 7.168917 7.759414 6.383226 7.345736 26 C 4.701613 8.069779 9.094847 7.342858 8.292090 27 C 6.077725 9.154640 10.147700 8.678328 9.634429 28 C 6.764319 9.432961 10.042276 9.152674 10.117328 29 C 6.301566 8.687016 8.859008 8.413568 9.368921 30 C 4.985122 7.535841 7.637076 7.028444 7.982464 31 C 8.197998 10.696629 11.308000 10.583765 11.548716 32 H 7.359638 6.751413 5.281404 4.629673 3.694521 33 H 7.416768 7.309825 2.677512 4.962923 4.650994 34 H 2.934858 2.588974 4.471175 2.437634 2.760696 35 H 6.167509 2.684423 4.499447 6.011996 6.316098 36 H 3.746197 5.607769 3.092461 3.329522 4.066193 37 H 2.445132 6.539947 8.106527 5.261956 6.109949 38 H 4.422997 8.097024 9.421677 7.191103 8.108109 39 H 6.776183 9.930828 11.161860 9.469990 10.413549 40 H 7.129303 9.154603 9.010593 9.037033 9.975299 41 H 4.921205 7.096719 6.714326 6.584915 7.511486 42 H 5.274714 6.512138 2.259936 3.356486 3.552071 43 H 4.719454 6.961882 3.799334 2.588717 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617659 6.142445 0.000000 10 N 15.687055 14.232510 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896500 12.341241 14 C 4.488260 2.868860 2.438501 3.775516 11.377231 15 C 4.922482 3.706762 3.268942 3.606734 10.989357 16 C 5.563656 4.201039 4.199691 4.019384 11.130744 17 C 6.142142 5.140008 5.125379 4.814793 11.369276 18 C 6.390278 5.798604 5.483523 5.080210 11.231855 19 C 5.600105 5.264725 4.682395 5.041992 11.461951 20 C 4.699392 4.181927 3.470506 4.539573 11.508144 21 C 5.779416 4.328931 3.756697 2.409663 9.955122 22 C 7.087364 5.392624 5.042709 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766165 24 C 9.303934 7.563776 7.249463 1.377726 6.863549 25 C 10.631863 8.976233 8.576401 2.459623 5.388564 26 C 11.808860 10.034552 9.739294 3.741038 4.831527 27 C 13.044154 11.337005 10.975077 4.879661 3.508948 28 C 13.218379 11.684901 11.179538 5.072718 2.596034 29 C 12.188292 10.800515 10.192086 4.226242 3.509628 30 C 10.859832 9.426204 8.851230 2.840471 4.833159 31 C 14.580457 13.093829 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572265 16.179659 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895698 4.210883 4.476898 4.112625 11.214899 35 H 7.432499 6.882914 6.562962 5.482138 10.940679 36 H 6.022580 4.875168 4.031636 2.566612 9.718058 37 H 10.053612 8.029473 8.069643 3.351218 7.730198 38 H 11.847459 9.944737 9.784565 4.095373 5.635197 39 H 13.955355 12.176192 11.878814 5.845191 3.487826 40 H 12.509887 11.279378 10.571316 4.860795 3.489042 41 H 10.082464 8.799901 8.125089 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126527 43 H 4.146898 2.792815 2.085987 5.114034 12.434271 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621684 1.516433 0.000000 15 C 4.643457 4.124103 2.680858 1.558251 0.000000 16 C 5.044077 5.059067 3.892165 2.586815 1.482898 17 C 5.750046 5.746707 4.983456 3.820584 2.455484 18 C 6.301536 5.866999 5.296094 4.364250 2.818222 19 C 5.736788 4.917237 4.478467 3.862045 2.419303 20 C 4.803534 3.856166 3.151696 2.664491 1.473073 21 C 5.478321 4.791877 2.596579 1.470828 1.576190 22 C 6.614621 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801036 8.378531 6.032529 4.829448 4.728085 25 C 10.201204 9.648699 7.309960 6.184377 5.971430 26 C 11.284957 10.869578 8.487010 7.328480 7.192486 27 C 12.578098 12.062119 9.691739 8.580189 8.371470 28 C 12.888240 12.166322 9.869884 8.845985 8.515244 29 C 11.961656 11.098205 8.886968 7.934160 7.522609 30 C 10.595879 9.793549 7.559018 6.563240 6.187781 31 C 14.288080 13.505550 11.231968 10.244191 9.878071 32 H 1.080307 3.136552 4.463511 4.877417 5.409347 33 H 3.151943 1.080351 2.873390 4.068332 4.438781 34 H 5.145196 5.494976 4.171293 2.767291 2.225221 35 H 7.367450 6.915527 6.323492 5.352823 3.797246 36 H 5.947507 4.884285 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982426 8.583657 7.380122 7.363771 39 H 13.430770 13.001974 10.606516 9.474505 9.311883 40 H 12.393083 11.380189 9.274803 8.418423 7.924807 41 H 9.920189 8.982578 6.848560 5.939009 5.479324 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899537 3.168859 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056134 3.629441 2.650218 22 C 3.091380 4.136460 4.653188 4.583649 3.877043 23 C 4.717546 5.571824 6.311919 6.615651 6.136516 24 C 4.830135 5.572413 6.004027 6.184093 5.776660 25 C 6.089666 6.658299 6.901683 7.105777 6.845829 26 C 7.166541 7.723479 8.080912 8.394251 8.152845 27 C 8.374523 8.828543 9.053143 9.367091 9.216992 28 C 8.649921 9.005308 9.004063 9.227832 9.162667 29 C 7.792799 8.121743 7.972642 8.082329 8.030889 30 C 6.479080 6.906835 6.853444 6.937778 6.789140 31 C 10.016988 10.301053 10.216699 10.444769 10.447321 32 H 5.567996 6.196318 6.874524 6.464359 5.641595 33 H 5.546612 6.151513 6.027425 4.908702 3.894607 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387174 4.373175 3.697766 2.727721 37 H 5.536920 6.333489 7.163358 7.574202 7.140090 38 H 7.219655 7.850971 8.391737 8.768861 8.464166 39 H 9.239463 9.694891 9.991708 10.363393 10.213692 40 H 8.287965 8.528826 8.198546 8.225834 8.250268 41 H 5.925489 6.327823 6.123352 6.072056 5.924737 42 H 4.312700 5.251537 5.268018 4.250253 2.950196 43 H 4.672540 5.867711 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305185 7.330629 9.053269 9.468561 10.898859 33 H 5.003989 6.455421 8.789821 8.599758 9.773834 34 H 2.962808 3.063370 4.266272 4.680906 6.028103 35 H 4.866804 5.269596 6.682015 6.286932 6.999404 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751452 4.143654 6.478290 6.199570 7.344293 43 H 3.083854 4.111743 6.089261 6.130084 7.404838 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920912 13.241762 13.624810 12.751716 11.375620 33 H 11.052174 12.175079 12.160363 11.019380 9.770323 34 H 6.958700 8.237762 8.685534 7.971902 6.641767 35 H 8.126915 8.983016 8.853404 7.840510 6.847890 36 H 6.263554 7.328271 7.311894 6.226944 4.936422 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718237 9.743304 8.659601 7.392040 43 H 8.494861 9.710493 9.964006 9.061173 7.747547 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082526 5.538387 6.120263 0.000000 35 H 9.980201 7.909688 7.018554 4.186002 0.000000 36 H 8.631219 6.871825 4.861302 3.973706 5.112433 37 H 6.624396 9.746578 9.767508 4.957661 7.475109 38 H 4.586959 11.773168 11.262470 6.851248 8.501564 39 H 2.673585 14.054981 13.153419 9.021935 9.904656 40 H 2.673909 13.227826 11.204145 8.587569 8.001050 41 H 4.600792 10.747724 8.889137 6.239863 6.156450 42 H 11.051665 5.193965 2.567905 4.797550 6.237045 43 H 11.325488 4.806535 3.519908 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612549 2.250490 0.000000 39 H 8.327221 4.698247 2.460648 0.000000 40 H 6.549907 6.332835 4.958746 4.300927 0.000000 41 H 4.134328 4.786142 4.295675 4.958126 2.483391 42 H 2.487267 7.485554 8.830595 10.684814 8.928107 43 H 3.236235 6.968635 8.521812 10.577376 9.502988 41 42 43 41 H 0.000000 42 H 6.577474 0.000000 43 H 7.124343 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325834638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000011 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3014 2938. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 -0.000000200 -0.000000970 2 9 -0.000000301 0.000001105 0.000000363 3 9 -0.000000336 0.000001398 0.000000758 4 8 0.000000019 0.000000932 -0.000000919 5 1 -0.000000091 0.000001329 -0.000000990 6 7 -0.000000414 0.000002749 -0.000000187 7 7 -0.000000270 0.000001906 -0.000000785 8 7 -0.000000169 0.000001925 -0.000000417 9 7 0.000000063 -0.000000670 0.000000050 10 7 0.000000476 -0.000003789 0.000000958 11 6 -0.000000319 0.000002679 -0.000000806 12 6 -0.000000318 0.000002150 -0.000000169 13 6 -0.000000181 0.000001179 -0.000000325 14 6 -0.000000143 0.000000791 -0.000000386 15 6 -0.000000182 0.000000952 0.000000116 16 6 -0.000000109 0.000000901 0.000000093 17 6 -0.000000180 0.000001067 0.000000507 18 6 -0.000000295 0.000001025 0.000001049 19 6 -0.000000301 0.000001165 0.000001136 20 6 -0.000000316 0.000001073 0.000000745 21 6 -0.000000014 0.000000308 -0.000000094 22 6 0.000000073 -0.000000240 -0.000000311 23 6 0.000000292 -0.000000884 -0.000000796 24 6 0.000000218 -0.000001049 -0.000000274 25 6 0.000000304 -0.000001654 -0.000000083 26 6 0.000000395 -0.000002121 -0.000000322 27 6 0.000000453 -0.000002527 -0.000000006 28 6 0.000000385 -0.000002769 0.000000479 29 6 0.000000212 -0.000002400 0.000000887 30 6 0.000000206 -0.000001807 0.000000547 31 6 0.000000498 -0.000003424 0.000000595 32 1 -0.000000352 0.000002909 -0.000000958 33 1 -0.000000405 0.000002094 0.000000254 34 1 -0.000000096 0.000000886 -0.000000388 35 1 -0.000000346 0.000000856 0.000001401 36 1 -0.000000057 0.000000184 0.000000239 37 1 0.000000326 -0.000001152 -0.000001089 38 1 0.000000436 -0.000002081 -0.000000767 39 1 0.000000539 -0.000003019 -0.000000328 40 1 0.000000228 -0.000002437 0.000001199 41 1 0.000000143 -0.000001433 0.000000739 42 1 -0.000000178 0.000001077 0.000000009 43 1 -0.000000053 0.000001015 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003789 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 0.000000154 RMS 0.000000028 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 119 121 215 DE= -1.82D-12 DEPred=-5.92D-12 R= 3.07D-01 Trust test= 3.07D-01 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00066 0.00273 0.00413 0.00661 0.00868 Eigenvalues --- 0.01150 0.01575 0.01631 0.01714 0.01780 Eigenvalues --- 0.01827 0.01925 0.01974 0.02038 0.02096 Eigenvalues --- 0.02115 0.02144 0.02155 0.02186 0.02195 Eigenvalues --- 0.02206 0.02221 0.02257 0.02274 0.02368 Eigenvalues --- 0.02507 0.02575 0.02582 0.02627 0.03006 Eigenvalues --- 0.03238 0.03654 0.04904 0.05356 0.05706 Eigenvalues --- 0.06001 0.06164 0.06801 0.07096 0.07504 Eigenvalues --- 0.07882 0.08182 0.09175 0.10585 0.12406 Eigenvalues --- 0.13016 0.14406 0.15510 0.15872 0.15936 Eigenvalues --- 0.15985 0.16000 0.16007 0.16050 0.16106 Eigenvalues --- 0.16494 0.17048 0.18406 0.19392 0.21190 Eigenvalues --- 0.22008 0.22216 0.22909 0.23241 0.23879 Eigenvalues --- 0.24044 0.24352 0.24449 0.24831 0.24991 Eigenvalues --- 0.25397 0.25649 0.26053 0.27662 0.28782 Eigenvalues --- 0.29610 0.30688 0.31416 0.31993 0.32604 Eigenvalues --- 0.33294 0.34298 0.34396 0.34740 0.34902 Eigenvalues --- 0.35122 0.35259 0.35331 0.35363 0.35420 Eigenvalues --- 0.35454 0.35553 0.35631 0.35827 0.35987 Eigenvalues --- 0.36127 0.38174 0.39750 0.40334 0.42461 Eigenvalues --- 0.42544 0.44832 0.45651 0.46148 0.46373 Eigenvalues --- 0.47079 0.47775 0.48600 0.49121 0.50342 Eigenvalues --- 0.50779 0.51790 0.52109 0.52206 0.54681 Eigenvalues --- 0.55185 0.55795 0.57137 0.59128 0.61364 Eigenvalues --- 0.64315 0.71739 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.71843493D-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= 6.57653537D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 -0.00000 -0.00000 2.13117 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 -0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 -0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D4 3.12688 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0.00000 0.00000 1.21800 D23 2.29768 0.00000 0.00000 0.00000 0.00000 2.29768 D24 0.14553 0.00000 0.00000 0.00000 0.00000 0.14554 D25 -1.93167 0.00000 0.00000 0.00000 0.00000 -1.93167 D26 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 0.00000 0.00000 0.00000 0.00000 1.20271 D31 -1.30147 0.00000 0.00000 0.00000 0.00000 -1.30146 D32 -2.60510 0.00000 0.00000 0.00000 0.00000 -2.60509 D33 -2.97225 0.00000 0.00000 0.00000 0.00000 -2.97224 D34 0.80676 0.00000 0.00000 0.00000 0.00000 0.80677 D35 -0.49687 0.00000 0.00000 0.00000 0.00000 -0.49686 D36 -0.86949 0.00000 0.00000 0.00000 0.00000 -0.86949 D37 2.90951 0.00000 0.00000 0.00000 0.00000 2.90952 D38 1.60588 0.00000 0.00000 0.00000 0.00000 1.60589 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 0.00000 0.00000 -2.56116 D41 2.45296 -0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00001 0.00001 -2.87810 D48 0.27820 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00001 0.00001 2.28819 D52 -0.83869 0.00000 0.00000 0.00001 0.00001 -0.83869 D53 0.07752 -0.00000 0.00000 -0.00001 -0.00001 0.07751 D54 3.07447 -0.00000 0.00000 -0.00001 -0.00001 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00001 -0.00001 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24708 -0.00000 0.00000 -0.00001 -0.00001 1.24707 D58 -2.03915 -0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64563 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12655 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19188 0.00000 0.00000 0.00001 0.00001 1.19189 D78 -1.96273 0.00000 0.00000 0.00001 0.00001 -1.96272 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 -0.00000 -0.00000 -3.12683 D84 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01774 -0.00000 0.00000 -0.00001 -0.00001 -3.01775 D86 0.12475 -0.00000 0.00000 -0.00001 -0.00001 0.12475 D87 0.13196 -0.00000 0.00000 -0.00001 -0.00001 0.13195 D88 -3.00873 0.00000 0.00000 -0.00001 -0.00001 -3.00874 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.177906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612504 5.315357 7.281431 2 9 0 -1.115672 7.945781 3.831373 3 9 0 3.888850 9.618388 3.864483 4 8 0 3.105102 5.629126 4.901138 5 1 0 3.257153 5.388173 3.965632 6 7 0 5.277052 7.434525 0.956561 7 7 0 4.369510 6.034443 2.467809 8 7 0 4.958077 7.079232 3.088882 9 7 0 2.047211 7.544765 8.477738 10 7 0 -0.367753 9.397645 15.460557 11 6 0 4.583840 6.293996 1.190471 12 6 0 5.490522 7.902980 2.173891 13 6 0 4.934249 7.174476 4.540273 14 6 0 3.530665 6.931664 5.060430 15 6 0 2.415901 8.011403 4.920375 16 6 0 1.057801 7.521377 4.582107 17 6 0 0.114235 8.377768 4.147387 18 6 0 0.348397 9.808768 4.259102 19 6 0 1.637490 10.186832 4.203009 20 6 0 2.661769 9.350702 4.358440 21 6 0 3.062557 7.583973 6.292787 22 6 0 2.279406 6.924842 7.358518 23 6 0 0.980523 5.534060 8.859938 24 6 0 1.311185 6.769196 9.346579 25 6 0 0.950139 7.317847 10.667414 26 6 0 0.332420 6.522223 11.641479 27 6 0 -0.010174 7.052491 12.875001 28 6 0 0.268341 8.396470 13.151353 29 6 0 0.890095 9.200405 12.190022 30 6 0 1.227005 8.659680 10.958160 31 6 0 -0.084011 8.951161 14.430553 32 1 0 4.227296 5.638190 0.409538 33 1 0 6.007552 8.813877 2.438666 34 1 0 0.825970 6.470175 4.700508 35 1 0 -0.477049 10.446093 4.570780 36 1 0 3.689891 8.376075 6.689434 37 1 0 0.405210 4.750896 9.331429 38 1 0 0.122482 5.476879 11.442759 39 1 0 -0.487407 6.433540 13.626248 40 1 0 1.104038 10.240022 12.411353 41 1 0 1.708269 9.272548 10.205422 42 1 0 5.317382 8.152127 4.821918 43 1 0 5.576973 6.395827 4.960050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124936 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610766 7.028005 3.892604 4.851445 4.161977 7 N 5.593667 5.966551 3.876389 2.772020 1.974456 8 N 5.646378 6.180018 2.862187 2.969949 2.553726 9 N 2.567174 5.635011 5.382719 4.192955 5.145284 10 N 9.353321 11.743305 12.354608 11.737283 12.702328 11 C 6.847362 6.495167 4.322607 4.049416 3.206576 12 C 6.915329 6.811084 2.892417 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672696 3.696246 2.422166 2.480042 2.915575 16 C 3.529952 2.338313 3.595453 2.806035 3.125340 17 C 4.630917 1.341323 3.983327 4.131399 4.341503 18 C 5.560861 2.407732 3.567461 5.047875 5.299873 19 C 5.762688 3.569359 2.346561 4.838797 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000962 4.696146 2.898167 3.850846 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139339 6.694448 4.927459 5.886307 25 C 3.989183 7.168914 7.759406 6.383227 7.345736 26 C 4.701613 8.069774 9.094840 7.342860 8.292091 27 C 6.077725 9.154633 10.147692 8.678330 9.634430 28 C 6.764320 9.432955 10.042267 9.152675 10.117328 29 C 6.301567 8.687013 8.858998 8.413568 9.368921 30 C 4.985122 7.535840 7.637068 7.028444 7.982463 31 C 8.197998 10.696622 11.307991 10.583766 11.548715 32 H 7.359638 6.751388 5.281398 4.629673 3.694522 33 H 7.416769 7.309825 2.677515 4.962925 4.650996 34 H 2.934859 2.588973 4.471177 2.437634 2.760693 35 H 6.167520 2.684422 4.499447 6.011997 6.316092 36 H 3.746197 5.607771 3.092455 3.329522 4.066193 37 H 2.445131 6.539953 8.106524 5.261956 6.109949 38 H 4.422997 8.097018 9.421671 7.191106 8.108110 39 H 6.776183 9.930819 11.161852 9.469992 10.413550 40 H 7.129303 9.154601 9.010583 9.037033 9.975297 41 H 4.921205 7.096721 6.714317 6.584915 7.511484 42 H 5.274712 6.512138 2.259935 3.356485 3.552072 43 H 4.719453 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142445 0.000000 10 N 15.687051 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816851 15.420320 12 C 1.321707 2.198747 1.341367 7.191884 14.597565 13 C 3.609449 2.431812 1.454707 4.896502 12.341245 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922478 3.706755 3.268940 3.606732 10.989352 16 C 5.563651 4.201029 4.199687 4.019380 11.130735 17 C 6.142130 5.139992 5.125372 4.814792 11.369269 18 C 6.390262 5.798587 5.483515 5.080213 11.231851 19 C 5.600092 5.264711 4.682388 5.041994 11.461947 20 C 4.699385 4.181917 3.470502 4.539570 11.508137 21 C 5.779414 4.328928 3.756696 2.409663 9.955122 22 C 7.087362 5.392622 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307994 7.766165 24 C 9.303933 7.563775 7.249464 1.377726 6.863549 25 C 10.631860 8.976232 8.576401 2.459623 5.388564 26 C 11.808859 10.034553 9.739296 3.741038 4.831527 27 C 13.044152 11.337005 10.975079 4.879661 3.508947 28 C 13.218376 11.684899 11.179538 5.072718 2.596034 29 C 12.188288 10.800512 10.192085 4.226242 3.509628 30 C 10.859828 9.426201 8.851229 2.840470 4.833159 31 C 14.580453 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572260 16.179653 33 H 2.152411 3.226342 2.129124 7.332485 14.510512 34 H 5.895697 4.210877 4.476897 4.112619 11.214888 35 H 7.432482 6.882897 6.562954 5.482144 10.940678 36 H 6.022577 4.875166 4.031634 2.566613 9.718059 37 H 10.053612 8.029473 8.069643 3.351218 7.730199 38 H 11.847460 9.944739 9.784568 4.095374 5.635197 39 H 13.955354 12.176192 11.878817 5.845192 3.487826 40 H 12.509881 11.279374 10.571314 4.860794 3.489042 41 H 10.082459 8.799897 8.125087 2.466781 5.651722 42 H 3.931610 3.305280 2.069690 4.942462 12.126530 43 H 4.146898 2.792817 2.085987 5.114040 12.434281 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124103 2.680859 1.558252 0.000000 16 C 5.044067 5.059065 3.892164 2.586815 1.482898 17 C 5.750029 5.746701 4.983453 3.820583 2.455483 18 C 6.301516 5.866991 5.296092 4.364250 2.818222 19 C 5.736770 4.917230 4.478466 3.862046 2.419304 20 C 4.803523 3.856163 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879822 2.616659 2.672787 23 C 8.507768 8.405659 6.081318 4.784641 4.870082 24 C 8.801033 8.378531 6.032531 4.829448 4.728082 25 C 10.201201 9.648699 7.309963 6.184378 5.971427 26 C 11.284956 10.869579 8.487014 7.328481 7.192482 27 C 12.578097 12.062120 9.691744 8.580190 8.371465 28 C 12.888236 12.166322 9.869888 8.845985 8.515239 29 C 11.961651 11.098204 8.886970 7.934159 7.522605 30 C 10.595874 9.793547 7.559020 6.563240 6.187778 31 C 14.288076 13.505549 11.231972 10.244191 9.878066 32 H 1.080307 3.136551 4.463511 4.877414 5.409339 33 H 3.151943 1.080351 2.873390 4.068334 4.438783 34 H 5.145191 5.494977 4.171292 2.767290 2.225221 35 H 7.367428 6.915518 6.323492 5.352825 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210745 10.982428 8.583662 7.380124 7.363768 39 H 13.430769 13.001975 10.606521 9.474506 9.311878 40 H 12.393076 11.380187 9.274805 8.418422 7.924802 41 H 9.920183 8.982575 6.848560 5.939008 5.479321 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056138 3.629445 2.650219 22 C 3.091380 4.136462 4.653193 4.583653 3.877043 23 C 4.717546 5.571828 6.311926 6.615655 6.136516 24 C 4.830132 5.572413 6.004031 6.184095 5.776658 25 C 6.089661 6.658297 6.901684 7.105777 6.845825 26 C 7.166535 7.723475 8.080911 8.394249 8.152841 27 C 8.374516 8.828537 9.053140 9.367088 9.216987 28 C 8.649914 9.005304 9.004061 9.227829 9.162662 29 C 7.792794 8.121740 7.972643 8.082328 8.030884 30 C 6.479075 6.906834 6.853447 6.937778 6.789136 31 C 10.016980 10.301047 10.216695 10.444764 10.447315 32 H 5.567982 6.196296 6.874498 6.464338 5.641582 33 H 5.546614 6.151512 6.027423 4.908701 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727721 37 H 5.536921 6.333494 7.163365 7.574207 7.140090 38 H 7.219649 7.850966 8.391735 8.768859 8.464162 39 H 9.239455 9.694885 9.991704 10.363389 10.213687 40 H 8.287959 8.528824 8.198547 8.225833 8.250262 41 H 5.925486 6.327824 6.123357 6.072058 5.924733 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305181 7.330626 9.053267 9.468558 10.898855 33 H 5.003989 6.455422 8.789822 8.599759 9.773834 34 H 2.962806 3.063367 4.266269 4.680900 6.028095 35 H 4.866811 5.269605 6.682025 6.286939 6.999409 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293337 4.840448 2.722217 2.734422 2.162253 39 H 8.228328 6.868848 5.067701 4.654370 3.406352 40 H 6.951780 6.156546 5.896939 4.634909 3.406481 41 H 4.471476 3.734004 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199571 7.344295 43 H 3.083856 4.111746 6.089263 6.130089 7.404845 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624804 12.751710 11.375614 33 H 11.052176 12.175081 12.160364 11.019379 9.770322 34 H 6.958691 8.237752 8.685525 7.971894 6.641760 35 H 8.126917 8.983017 8.853405 7.840515 6.847897 36 H 6.263556 7.328273 7.311895 6.226945 4.936422 37 H 2.911912 4.245797 5.282118 5.310820 4.312795 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603073 9.718241 9.743306 8.659603 7.392041 43 H 8.494870 9.710503 9.964015 9.061180 7.747553 31 32 33 34 35 31 C 0.000000 32 H 15.038351 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082516 5.538380 6.120267 0.000000 35 H 9.980201 7.909660 7.018552 4.186002 0.000000 36 H 8.631221 6.871821 4.861302 3.973705 5.112441 37 H 6.624397 9.746578 9.767509 4.957659 7.475120 38 H 4.586959 11.773168 11.262473 6.851238 8.501565 39 H 2.673584 14.054979 13.153421 9.021925 9.904655 40 H 2.673909 13.227818 11.204144 8.587561 8.001056 41 H 4.600792 10.747717 8.889135 6.239858 6.156461 42 H 11.051668 5.193964 2.567905 4.797550 6.237048 43 H 11.325498 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612551 2.250489 0.000000 39 H 8.327223 4.698247 2.460648 0.000000 40 H 6.549908 6.332836 4.958746 4.300927 0.000000 41 H 4.134327 4.786143 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830599 10.684819 8.928108 43 H 3.236238 6.968636 8.521822 10.577387 9.502995 41 42 43 41 H 0.000000 42 H 6.577474 0.000000 43 H 7.124348 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270207 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329662475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2111 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000157 -0.000000170 -0.000000923 2 9 -0.000000251 0.000001141 0.000000375 3 9 -0.000000325 0.000001401 0.000000723 4 8 -0.000000040 0.000000885 -0.000000915 5 1 -0.000000073 0.000001341 -0.000000981 6 7 -0.000000391 0.000002702 -0.000000144 7 7 -0.000000260 0.000001946 -0.000000828 8 7 -0.000000151 0.000001972 -0.000000409 9 7 0.000000156 -0.000000689 0.000000007 10 7 0.000000518 -0.000003823 0.000000964 11 6 -0.000000231 0.000002561 -0.000000852 12 6 -0.000000453 0.000002234 -0.000000165 13 6 -0.000000111 0.000001152 -0.000000368 14 6 -0.000000150 0.000000843 -0.000000404 15 6 -0.000000170 0.000000846 0.000000201 16 6 -0.000000150 0.000000956 0.000000027 17 6 -0.000000220 0.000000936 0.000000480 18 6 -0.000000304 0.000001167 0.000001096 19 6 -0.000000285 0.000000982 0.000001164 20 6 -0.000000311 0.000001217 0.000000685 21 6 -0.000000078 0.000000364 -0.000000045 22 6 0.000000063 -0.000000176 -0.000000324 23 6 0.000000206 -0.000000909 -0.000000800 24 6 0.000000233 -0.000001100 -0.000000288 25 6 0.000000290 -0.000001681 -0.000000072 26 6 0.000000377 -0.000002161 -0.000000301 27 6 0.000000472 -0.000002643 -0.000000032 28 6 0.000000398 -0.000002784 0.000000486 29 6 0.000000249 -0.000002348 0.000000789 30 6 0.000000209 -0.000001737 0.000000531 31 6 0.000000431 -0.000003341 0.000000692 32 1 -0.000000318 0.000002872 -0.000000962 33 1 -0.000000413 0.000002110 0.000000261 34 1 -0.000000086 0.000000868 -0.000000400 35 1 -0.000000346 0.000000855 0.000001441 36 1 -0.000000054 0.000000184 0.000000234 37 1 0.000000322 -0.000001141 -0.000001089 38 1 0.000000444 -0.000002070 -0.000000760 39 1 0.000000557 -0.000003044 -0.000000317 40 1 0.000000225 -0.000002408 0.000001192 41 1 0.000000111 -0.000001431 0.000000747 42 1 -0.000000169 0.000001086 0.000000026 43 1 -0.000000079 0.000001034 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 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 0.000000310 RMS 0.000000048 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 119 121 216 DE= 9.09D-13 DEPred=-2.18D-12 R=-4.18D-01 Trust test=-4.18D-01 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00076 0.00277 0.00398 0.00661 0.00869 Eigenvalues --- 0.01158 0.01576 0.01633 0.01716 0.01802 Eigenvalues --- 0.01828 0.01928 0.01974 0.02038 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02187 0.02197 Eigenvalues --- 0.02206 0.02242 0.02257 0.02274 0.02372 Eigenvalues --- 0.02507 0.02577 0.02585 0.02627 0.03027 Eigenvalues --- 0.03292 0.03653 0.04934 0.05397 0.05714 Eigenvalues --- 0.05998 0.06154 0.06801 0.07106 0.07502 Eigenvalues --- 0.07883 0.08173 0.09175 0.10597 0.12449 Eigenvalues --- 0.13024 0.14403 0.15516 0.15875 0.15943 Eigenvalues --- 0.15988 0.16002 0.16007 0.16052 0.16114 Eigenvalues --- 0.16494 0.17102 0.18407 0.19439 0.21186 Eigenvalues --- 0.22008 0.22226 0.22930 0.23247 0.23894 Eigenvalues --- 0.24044 0.24352 0.24457 0.24832 0.24992 Eigenvalues --- 0.25405 0.25697 0.26076 0.27713 0.28861 Eigenvalues --- 0.29699 0.30688 0.31467 0.32112 0.32605 Eigenvalues --- 0.33323 0.34372 0.34466 0.34734 0.34935 Eigenvalues --- 0.35123 0.35290 0.35331 0.35364 0.35422 Eigenvalues --- 0.35454 0.35564 0.35633 0.35825 0.35983 Eigenvalues --- 0.36137 0.38350 0.39694 0.40339 0.42461 Eigenvalues --- 0.42547 0.44974 0.45657 0.46179 0.46383 Eigenvalues --- 0.47056 0.47949 0.48650 0.49357 0.50431 Eigenvalues --- 0.50808 0.51826 0.52184 0.52206 0.54687 Eigenvalues --- 0.55487 0.55717 0.57057 0.59344 0.61236 Eigenvalues --- 0.64314 0.70970 1.30223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.64861816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.60167241D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51583 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12490 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 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2.07960 A44 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11666 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 -0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 0.00001 0.00001 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00001 -0.00001 -2.87811 D48 0.27821 -0.00000 0.00000 -0.00001 -0.00001 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00001 -0.00001 -0.28933 D50 2.86698 -0.00000 0.00000 -0.00001 -0.00001 2.86698 D51 2.28819 -0.00000 0.00000 -0.00001 -0.00001 2.28818 D52 -0.83869 -0.00000 0.00000 -0.00001 -0.00001 -0.83870 D53 0.07751 0.00000 0.00000 0.00001 0.00001 0.07752 D54 3.07447 0.00000 0.00000 0.00001 0.00001 3.07448 D55 -2.46939 0.00000 0.00000 0.00001 0.00001 -2.46938 D56 0.52757 0.00000 0.00000 0.00001 0.00001 0.52757 D57 1.24707 -0.00000 0.00000 0.00001 0.00001 1.24708 D58 -2.03916 0.00000 0.00000 0.00001 0.00001 -2.03915 D59 -0.20141 0.00000 0.00000 0.00001 0.00001 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82938 D68 0.51823 0.00000 0.00000 0.00001 0.00001 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 0.00000 0.00000 -0.00001 -0.00001 2.73690 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 -0.00002 -0.00002 -0.12656 D76 3.00203 -0.00000 0.00000 -0.00002 -0.00002 3.00201 D77 1.19189 0.00000 0.00000 -0.00002 -0.00002 1.19187 D78 -1.96272 -0.00000 0.00000 -0.00002 -0.00002 -1.96274 D79 -2.74184 0.00000 0.00000 -0.00001 -0.00001 -2.74185 D80 0.38673 -0.00000 0.00000 -0.00002 -0.00002 0.38672 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 0.00001 0.00001 -3.12682 D84 0.00699 0.00000 0.00000 0.00001 0.00001 0.00700 D85 -3.01775 0.00000 0.00000 0.00010 0.00010 -3.01764 D86 0.12475 0.00000 0.00000 0.00010 0.00010 0.12485 D87 0.13195 0.00000 0.00000 0.00011 0.00011 0.13206 D88 -3.00874 0.00000 0.00000 0.00011 0.00011 -3.00864 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 0.00001 0.00001 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00001 0.00001 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00001 -0.00001 3.12910 D100 -0.00813 -0.00000 0.00000 -0.00001 -0.00001 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14048 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.807885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612441 5.315382 7.281407 2 9 0 -1.115674 7.945835 3.831346 3 9 0 3.888864 9.618381 3.864470 4 8 0 3.105073 5.629130 4.901133 5 1 0 3.257134 5.388172 3.965630 6 7 0 5.277096 7.434491 0.956577 7 7 0 4.369524 6.034422 2.467819 8 7 0 4.958086 7.079213 3.088895 9 7 0 2.047196 7.544770 8.477734 10 7 0 -0.367710 9.397615 15.460584 11 6 0 4.583876 6.293967 1.190483 12 6 0 5.490548 7.902953 2.173907 13 6 0 4.934240 7.174463 4.540285 14 6 0 3.530647 6.931665 5.060427 15 6 0 2.415896 8.011413 4.920363 16 6 0 1.057792 7.521403 4.582085 17 6 0 0.114236 8.377806 4.147368 18 6 0 0.348414 9.808805 4.259093 19 6 0 1.637511 10.186851 4.203002 20 6 0 2.661781 9.350710 4.358431 21 6 0 3.062536 7.583978 6.292781 22 6 0 2.279374 6.924853 7.358507 23 6 0 0.980470 5.534081 8.859919 24 6 0 1.311160 6.769205 9.346572 25 6 0 0.950131 7.317848 10.667414 26 6 0 0.332515 6.522190 11.641518 27 6 0 -0.010066 7.052451 12.875046 28 6 0 0.268358 8.396455 13.151366 29 6 0 0.890012 9.200424 12.189997 30 6 0 1.226910 8.659706 10.958129 31 6 0 -0.083979 8.951138 14.430573 32 1 0 4.227341 5.638157 0.409548 33 1 0 6.007578 8.813849 2.438685 34 1 0 0.825950 6.470202 4.700477 35 1 0 -0.477024 10.446136 4.570777 36 1 0 3.689874 8.376074 6.689433 37 1 0 0.405135 4.750928 9.331402 38 1 0 0.122658 5.476825 11.442823 39 1 0 -0.487216 6.433473 13.626323 40 1 0 1.103886 10.240060 12.411304 41 1 0 1.708097 9.272599 10.205362 42 1 0 5.317376 8.152113 4.821930 43 1 0 5.576952 6.395811 4.960073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124922 0.000000 3 F 5.947552 5.276733 0.000000 4 O 2.827030 4.932167 4.195607 0.000000 5 H 3.701985 5.067655 4.278315 0.977931 0.000000 6 N 7.610769 7.028035 3.892608 4.851446 4.161979 7 N 5.593671 5.966582 3.876393 2.772023 1.974458 8 N 5.646380 6.180035 2.862189 2.969950 2.553727 9 N 2.567174 5.635027 5.382733 4.192953 5.145284 10 N 9.353318 11.743351 12.354636 11.737278 12.702326 11 C 6.847365 6.495205 4.322612 4.049418 3.206579 12 C 6.915331 6.811102 2.892419 4.277677 3.810844 13 C 4.690872 6.139956 2.742676 2.421593 2.516693 14 C 3.350320 4.911974 2.962613 1.379523 1.912004 15 C 3.672690 3.696247 2.422167 2.480042 2.915577 16 C 3.529944 2.338313 3.595450 2.806038 3.125348 17 C 4.630903 1.341323 3.983325 4.131403 4.341515 18 C 5.560845 2.407732 3.567461 5.047877 5.299884 19 C 5.762675 3.569357 2.346562 4.838796 5.070192 20 C 5.092031 4.064561 1.349584 3.786976 4.026219 21 C 2.868220 4.862822 3.273883 2.399984 3.205473 22 C 1.743887 5.000963 4.696153 2.898166 3.850846 23 C 1.714327 5.957930 7.077767 4.493881 5.399866 24 C 2.543477 6.139357 6.694461 4.927456 5.886306 25 C 3.989182 7.168944 7.759424 6.383224 7.345735 26 C 4.701612 8.069870 9.094860 7.342848 8.292083 27 C 6.077724 9.154727 10.147716 8.678319 9.634423 28 C 6.764317 9.432994 10.042291 9.152671 10.117326 29 C 6.301564 8.686992 8.859019 8.413571 9.368924 30 C 4.985120 7.535805 7.637085 7.028449 7.982467 31 C 8.197996 10.696665 11.308016 10.583762 11.548714 32 H 7.359642 6.751436 5.281405 4.629676 3.694524 33 H 7.416769 7.309834 2.677514 4.962924 4.650996 34 H 2.934856 2.588974 4.471173 2.437636 2.760697 35 H 6.167497 2.684425 4.499448 6.011997 6.316102 36 H 3.746198 5.607768 3.092465 3.329521 4.066193 37 H 2.445133 6.539948 8.106529 5.261957 6.109950 38 H 4.422997 8.097164 9.421690 7.191085 8.108096 39 H 6.776183 9.930951 11.161877 9.469977 10.413540 40 H 7.129301 9.154540 9.010603 9.037041 9.975305 41 H 4.921202 7.096624 6.714330 6.584926 7.511494 42 H 5.274715 6.512138 2.259938 3.356486 3.552072 43 H 4.719456 6.961885 3.799335 2.588718 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186099 6.617660 6.142443 0.000000 10 N 15.687061 14.232511 13.667398 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816859 15.420331 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609450 2.431812 1.454707 4.896494 12.341232 14 C 4.488262 2.868862 2.438502 3.775515 11.377230 15 C 4.922490 3.706767 3.268945 3.606741 10.989371 16 C 5.563667 4.201048 4.199696 4.019396 11.130766 17 C 6.142159 5.140020 5.125387 4.814805 11.369306 18 C 6.390296 5.798616 5.483531 5.080221 11.231887 19 C 5.600119 5.264733 4.682400 5.042000 11.461978 20 C 4.699401 4.181933 3.470509 4.539581 11.508163 21 C 5.779420 4.328934 3.756698 2.409662 9.955123 22 C 7.087367 5.392626 5.042709 1.300336 8.874979 23 C 9.194312 7.252239 7.177297 2.307995 7.766161 24 C 9.303938 7.563777 7.249461 1.377726 6.863548 25 C 10.631867 8.976234 8.576398 2.459623 5.388563 26 C 11.808858 10.034545 9.739278 3.741033 4.831526 27 C 13.044153 11.336999 10.975063 4.879658 3.508947 28 C 13.218385 11.684901 11.179535 5.072718 2.596034 29 C 12.188304 10.800523 10.192096 4.226247 3.509627 30 C 10.859843 9.426213 8.851242 2.840477 4.833158 31 C 14.580463 13.093830 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572271 16.179669 33 H 2.152411 3.226342 2.129124 7.332482 14.510511 34 H 5.895706 4.210889 4.476901 4.112640 11.214921 35 H 7.432519 6.882926 6.562970 5.482147 10.940715 36 H 6.022581 4.875169 4.031635 2.566608 9.718056 37 H 10.053617 8.029477 8.069645 3.351219 7.730191 38 H 11.847449 9.944721 9.784535 4.095363 5.635198 39 H 13.955351 12.176181 11.878792 5.845186 3.487826 40 H 12.509903 11.279391 10.571335 4.860802 3.489042 41 H 10.082480 8.799917 8.125114 2.466796 5.651722 42 H 3.931610 3.305280 2.069690 4.942453 12.126517 43 H 4.146897 2.792815 2.085987 5.114022 12.434249 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061085 3.621686 1.516433 0.000000 15 C 4.643465 4.124108 2.680858 1.558251 0.000000 16 C 5.044089 5.059074 3.892167 2.586816 1.482899 17 C 5.750064 5.746718 4.983458 3.820585 2.455484 18 C 6.301555 5.867011 5.296095 4.364250 2.818222 19 C 5.736801 4.917246 4.478466 3.862044 2.419302 20 C 4.803542 3.856172 3.151696 2.664490 1.473073 21 C 5.478325 4.791879 2.596578 1.470829 1.576190 22 C 6.614625 6.176439 3.879818 2.616659 2.672788 23 C 8.507774 8.405660 6.081315 4.784641 4.870085 24 C 8.801040 8.378531 6.032523 4.829446 4.728091 25 C 10.201209 9.648699 7.309952 6.184376 5.971440 26 C 11.284958 10.869565 8.486980 7.328470 7.192508 27 C 12.578100 12.062109 9.691712 8.580181 8.371492 28 C 12.888245 12.166323 9.869875 8.845984 8.515256 29 C 11.961665 11.098217 8.886979 7.934166 7.522609 30 C 10.595888 9.793561 7.559032 6.563248 6.187778 31 C 14.288086 13.505551 11.231958 10.244190 9.878084 32 H 1.080307 3.136551 4.463510 4.877419 5.409356 33 H 3.151943 1.080351 2.873389 4.068333 4.438785 34 H 5.145204 5.494981 4.171294 2.767291 2.225221 35 H 7.367469 6.915539 6.323492 5.352822 3.797246 36 H 5.947509 4.884285 2.758832 2.182964 2.210341 37 H 9.279947 9.328795 7.024323 5.724131 5.842190 38 H 11.210739 10.982401 8.583608 7.380104 7.363801 39 H 13.430769 13.001957 10.606477 9.474493 9.311912 40 H 12.393095 11.380210 9.274829 8.418435 7.924799 41 H 9.920201 8.982602 6.848596 5.939025 5.479305 42 H 4.144652 2.665351 1.087160 2.176872 2.906557 43 H 3.899536 3.168859 1.093435 2.117681 3.550214 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454331 0.000000 19 C 2.753978 2.365609 1.344559 0.000000 20 C 2.443188 2.735155 2.360379 1.331322 0.000000 21 C 2.636170 3.731679 4.056131 3.629438 2.650218 22 C 3.091384 4.136461 4.653187 4.583649 3.877045 23 C 4.717551 5.571829 6.311922 6.615652 6.136519 24 C 4.830148 5.572427 6.004039 6.184102 5.776668 25 C 6.089684 6.658320 6.901703 7.105793 6.845841 26 C 7.166591 7.723550 8.080982 8.394300 8.152874 27 C 8.374570 8.828611 9.053211 9.367140 9.217022 28 C 8.649941 9.005336 9.004091 9.227855 9.162684 29 C 7.792790 8.121724 7.972621 8.082319 8.030889 30 C 6.479064 6.906806 6.853413 6.937760 6.789135 31 C 10.017010 10.301082 10.216729 10.444794 10.447339 32 H 5.568009 6.196339 6.874546 6.464374 5.641605 33 H 5.546617 6.151521 6.027434 4.908710 3.894612 34 H 1.082955 2.109839 3.401342 3.836612 3.432870 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387173 4.373171 3.697763 2.727721 37 H 5.536922 6.333489 7.163355 7.574200 7.140090 38 H 7.219730 7.851078 8.391841 8.768930 8.464204 39 H 9.239528 9.694987 9.991804 10.363460 10.213730 40 H 8.287936 8.528777 8.198492 8.225802 8.250258 41 H 5.925439 6.327743 6.123264 6.071998 5.924712 42 H 4.312700 5.251536 5.268016 4.250251 2.950195 43 H 4.672541 5.867713 6.283113 5.519450 4.194236 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098310 4.721925 3.022167 2.507098 1.401213 27 C 7.283517 5.974112 4.405434 3.778359 2.421993 28 C 7.450352 6.306109 5.207380 4.267533 2.792530 29 C 6.489216 5.518319 4.953753 3.764739 2.421975 30 C 5.127591 4.132151 3.772632 2.485600 1.400608 31 C 8.831384 7.726926 6.621292 5.705639 4.230648 32 H 6.305189 7.330634 9.053274 9.468567 10.898866 33 H 5.003989 6.455421 8.789821 8.599756 9.773831 34 H 2.962810 3.063376 4.266281 4.680921 6.028122 35 H 4.866799 5.269593 6.682015 6.286943 6.999425 36 H 1.085497 2.131482 4.486514 3.911610 4.944731 37 H 4.931650 3.482964 1.080108 2.212364 2.944661 38 H 6.293323 4.840439 2.722225 2.734420 2.162253 39 H 8.228320 6.868843 5.067704 4.654369 3.406352 40 H 6.951792 6.156552 5.896932 4.634909 3.406481 41 H 4.471492 3.734013 4.039329 2.676203 2.146871 42 H 2.751451 4.143651 6.478287 6.199563 7.344284 43 H 3.083851 4.111738 6.089255 6.130071 7.404820 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415768 2.790689 2.407989 1.386858 0.000000 31 C 3.721838 2.455634 1.438118 2.455805 3.723067 32 H 11.920919 13.241770 13.624818 12.751725 11.375628 33 H 11.052156 12.175064 12.160361 11.019393 9.770336 34 H 6.958751 8.237810 8.685555 7.971896 6.641754 35 H 8.126997 8.983097 8.853434 7.840479 6.847846 36 H 6.263536 7.328256 7.311892 6.226957 4.936437 37 H 2.911920 4.245799 5.282111 5.310808 4.312783 38 H 1.084577 2.133419 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874292 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874062 3.394026 2.147848 1.083438 42 H 8.603037 9.718208 9.743294 8.659614 7.392056 43 H 8.494809 9.710445 9.963986 9.061184 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038366 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082548 5.538397 6.120266 0.000000 35 H 9.980235 7.909712 7.018564 4.186002 0.000000 36 H 8.631217 6.871827 4.861302 3.973708 5.112427 37 H 6.624389 9.746585 9.767510 4.957666 7.475103 38 H 4.586959 11.773173 11.262438 6.851324 8.501688 39 H 2.673584 14.054990 13.153395 9.022000 9.904771 40 H 2.673909 13.227836 11.204169 8.587545 8.000976 41 H 4.600791 10.747731 8.889165 6.239821 6.156338 42 H 11.051655 5.193964 2.567904 4.797550 6.237042 43 H 11.325466 4.806534 3.519907 4.758671 7.294334 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612518 2.250515 0.000000 39 H 8.327198 4.698255 2.460650 0.000000 40 H 6.549931 6.332820 4.958746 4.300927 0.000000 41 H 4.134363 4.786128 4.295675 4.958126 2.483392 42 H 2.487265 7.485553 8.830542 10.684772 8.928136 43 H 3.236230 6.968633 8.521731 10.577308 9.503021 41 42 43 41 H 0.000000 42 H 6.577516 0.000000 43 H 7.124395 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270194 0.0637333 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7317643169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000107 0.000071 -0.000047 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2346 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2740 1274. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000170 -0.000000128 -0.000000934 2 9 -0.000000282 0.000001098 0.000000401 3 9 -0.000000364 0.000001427 0.000000755 4 8 -0.000000015 0.000001100 -0.000000694 5 1 -0.000000034 0.000001230 -0.000001330 6 7 -0.000000545 0.000002569 -0.000000256 7 7 -0.000000133 0.000002074 -0.000000792 8 7 -0.000000360 0.000001626 -0.000000325 9 7 0.000000034 -0.000000750 -0.000000076 10 7 0.000000507 -0.000003836 0.000000859 11 6 -0.000000325 0.000002724 -0.000000758 12 6 -0.000000237 0.000002198 -0.000000048 13 6 -0.000000249 0.000001239 -0.000000392 14 6 -0.000000075 0.000000784 -0.000000380 15 6 -0.000000224 0.000001006 0.000000037 16 6 -0.000000128 0.000000809 0.000000088 17 6 -0.000000166 0.000001308 0.000000485 18 6 -0.000000319 0.000000686 0.000001008 19 6 -0.000000340 0.000001354 0.000001198 20 6 -0.000000236 0.000001018 0.000000729 21 6 0.000000052 0.000000276 0.000000028 22 6 0.000000026 -0.000000235 -0.000000245 23 6 0.000000312 -0.000000856 -0.000000743 24 6 0.000000197 -0.000001070 -0.000000297 25 6 0.000000256 -0.000001644 0.000000031 26 6 0.000000450 -0.000002016 -0.000000343 27 6 0.000000472 -0.000002718 -0.000000235 28 6 0.000000395 -0.000002773 0.000000501 29 6 0.000000279 -0.000002411 0.000000777 30 6 0.000000211 -0.000001921 0.000000447 31 6 0.000000387 -0.000003236 0.000000958 32 1 -0.000000357 0.000002912 -0.000001026 33 1 -0.000000363 0.000002224 0.000000226 34 1 -0.000000109 0.000000838 -0.000000366 35 1 -0.000000333 0.000000894 0.000001379 36 1 -0.000000043 0.000000213 0.000000238 37 1 0.000000336 -0.000001156 -0.000001098 38 1 0.000000413 -0.000002073 -0.000000783 39 1 0.000000486 -0.000003015 -0.000000283 40 1 0.000000258 -0.000002388 0.000001241 41 1 0.000000180 -0.000001442 0.000000738 42 1 -0.000000167 0.000001083 0.000000017 43 1 -0.000000018 0.000000978 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003836 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000059 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 119 121 217 DE= 2.14D-11 DEPred=-2.81D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00277 0.00388 0.00658 0.00869 Eigenvalues --- 0.01145 0.01577 0.01633 0.01716 0.01794 Eigenvalues --- 0.01828 0.01929 0.01974 0.02038 0.02095 Eigenvalues --- 0.02114 0.02144 0.02155 0.02186 0.02196 Eigenvalues --- 0.02206 0.02237 0.02257 0.02274 0.02372 Eigenvalues --- 0.02508 0.02577 0.02580 0.02626 0.03002 Eigenvalues --- 0.03285 0.03650 0.04924 0.05383 0.05708 Eigenvalues --- 0.05997 0.06169 0.06802 0.07090 0.07503 Eigenvalues --- 0.07882 0.08168 0.09172 0.10597 0.12431 Eigenvalues --- 0.13025 0.14408 0.15515 0.15876 0.15942 Eigenvalues --- 0.15987 0.16002 0.16007 0.16052 0.16110 Eigenvalues --- 0.16494 0.17077 0.18406 0.19406 0.21183 Eigenvalues --- 0.22008 0.22220 0.22927 0.23246 0.23894 Eigenvalues --- 0.24044 0.24352 0.24445 0.24832 0.24992 Eigenvalues --- 0.25405 0.25681 0.26060 0.27678 0.28841 Eigenvalues --- 0.29657 0.30670 0.31408 0.32047 0.32605 Eigenvalues --- 0.33310 0.34324 0.34397 0.34736 0.34916 Eigenvalues --- 0.35122 0.35259 0.35328 0.35363 0.35421 Eigenvalues --- 0.35454 0.35562 0.35622 0.35825 0.35983 Eigenvalues --- 0.36132 0.38095 0.39770 0.40340 0.42461 Eigenvalues --- 0.42546 0.44791 0.45655 0.46162 0.46377 Eigenvalues --- 0.47055 0.47874 0.48617 0.49202 0.50376 Eigenvalues --- 0.50799 0.51814 0.52126 0.52216 0.54752 Eigenvalues --- 0.55364 0.55798 0.57027 0.59243 0.61259 Eigenvalues --- 0.64314 0.70987 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.16529172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37952 0.62048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 0.00000 -0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51583 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00001 -0.00000 -0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12910 0.00000 0.00001 0.00000 0.00001 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.361481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612472 5.315371 7.281418 2 9 0 -1.115676 7.945803 3.831359 3 9 0 3.888850 9.618387 3.864470 4 8 0 3.105089 5.629130 4.901135 5 1 0 3.257150 5.388172 3.965633 6 7 0 5.277075 7.434505 0.956570 7 7 0 4.369529 6.034427 2.467818 8 7 0 4.958084 7.079224 3.088890 9 7 0 2.047202 7.544769 8.477735 10 7 0 -0.367724 9.397627 15.460574 11 6 0 4.583869 6.293973 1.190480 12 6 0 5.490530 7.902970 2.173898 13 6 0 4.934244 7.174475 4.540280 14 6 0 3.530655 6.931668 5.060428 15 6 0 2.415896 8.011409 4.920367 16 6 0 1.057794 7.521388 4.582094 17 6 0 0.114232 8.377784 4.147377 18 6 0 0.348399 9.808784 4.259098 19 6 0 1.637494 10.186841 4.203004 20 6 0 2.661770 9.350707 4.358433 21 6 0 3.062544 7.583979 6.292782 22 6 0 2.279388 6.924850 7.358511 23 6 0 0.980496 5.534071 8.859928 24 6 0 1.311172 6.769202 9.346575 25 6 0 0.950135 7.317848 10.667414 26 6 0 0.332454 6.522211 11.641493 27 6 0 -0.010131 7.052475 12.875019 28 6 0 0.268353 8.396462 13.151361 29 6 0 0.890070 9.200410 12.190017 30 6 0 1.226972 8.659689 10.958151 31 6 0 -0.083989 8.951148 14.430565 32 1 0 4.227337 5.638159 0.409548 33 1 0 6.007552 8.813872 2.438672 34 1 0 0.825960 6.470186 4.700490 35 1 0 -0.477043 10.446110 4.570780 36 1 0 3.689878 8.376080 6.689432 37 1 0 0.405174 4.750912 9.331415 38 1 0 0.122543 5.476860 11.442780 39 1 0 -0.487334 6.433513 13.626276 40 1 0 1.103990 10.240033 12.411341 41 1 0 1.708208 9.272567 10.205402 42 1 0 5.317375 8.152127 4.821923 43 1 0 5.576963 6.395827 4.960065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124926 0.000000 3 F 5.947552 5.276734 0.000000 4 O 2.827029 4.932165 4.195607 0.000000 5 H 3.701986 5.067654 4.278316 0.977931 0.000000 6 N 7.610765 7.028024 3.892607 4.851443 4.161975 7 N 5.593670 5.966580 3.876398 2.772022 1.974456 8 N 5.646378 6.180031 2.862190 2.969949 2.553724 9 N 2.567173 5.635018 5.382729 4.192954 5.145284 10 N 9.353320 11.743332 12.354626 11.737280 12.702327 11 C 6.847363 6.495199 4.322615 4.049416 3.206576 12 C 6.915328 6.811093 2.892416 4.277675 3.810840 13 C 4.690871 6.139955 2.742676 2.421593 2.516691 14 C 3.350319 4.911973 2.962613 1.379523 1.912004 15 C 3.672692 3.696247 2.422167 2.480042 2.915578 16 C 3.529947 2.338313 3.595451 2.806037 3.125348 17 C 4.630907 1.341323 3.983325 4.131401 4.341514 18 C 5.560850 2.407732 3.567461 5.047876 5.299883 19 C 5.762679 3.569358 2.346562 4.838796 5.070192 20 C 5.092033 4.064562 1.349584 3.786976 4.026220 21 C 2.868220 4.862822 3.273881 2.399984 3.205474 22 C 1.743887 5.000961 4.696151 2.898166 3.850847 23 C 1.714327 5.957926 7.077765 4.493881 5.399867 24 C 2.543477 6.139347 6.694457 4.927457 5.886307 25 C 3.989182 7.168929 7.759418 6.383225 7.345736 26 C 4.701613 8.069813 9.094852 7.342855 8.292088 27 C 6.077725 9.154673 10.147706 8.678325 9.634427 28 C 6.764319 9.432977 10.042283 9.152673 10.117328 29 C 6.301566 8.687014 8.859013 8.413569 9.368923 30 C 4.985121 7.535834 7.637081 7.028445 7.982466 31 C 8.197997 10.696647 11.308007 10.583764 11.548715 32 H 7.359640 6.751430 5.281408 4.629674 3.694522 33 H 7.416766 7.309822 2.677507 4.962922 4.650993 34 H 2.934857 2.588974 4.471174 2.437635 2.760699 35 H 6.167504 2.684423 4.499447 6.011996 6.316102 36 H 3.746198 5.607769 3.092463 3.329521 4.066193 37 H 2.445132 6.539949 8.106528 5.261956 6.109950 38 H 4.422997 8.097073 9.421682 7.191097 8.108105 39 H 6.776183 9.930873 11.161867 9.469985 10.413546 40 H 7.129302 9.154588 9.010598 9.037035 9.975301 41 H 4.921204 7.096693 6.714329 6.584919 7.511489 42 H 5.274714 6.512138 2.259937 3.356486 3.552071 43 H 4.719455 6.961884 3.799334 2.588717 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186096 6.617661 6.142444 0.000000 10 N 15.687057 14.232511 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816857 15.420328 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896497 12.341236 14 C 4.488260 2.868863 2.438501 3.775515 11.377230 15 C 4.922484 3.706768 3.268944 3.606738 10.989364 16 C 5.563660 4.201048 4.199694 4.019389 11.130755 17 C 6.142148 5.140019 5.125384 4.814799 11.369291 18 C 6.390285 5.798615 5.483528 5.080216 11.231872 19 C 5.600111 5.264734 4.682398 5.041996 11.461965 20 C 4.699396 4.181934 3.470509 4.539577 11.508153 21 C 5.779417 4.328934 3.756698 2.409663 9.955122 22 C 7.087364 5.392626 5.042709 1.300336 8.874979 23 C 9.194309 7.252238 7.177296 2.307995 7.766163 24 C 9.303935 7.563778 7.249462 1.377726 6.863549 25 C 10.631863 8.976235 8.576399 2.459623 5.388563 26 C 11.808859 10.034551 9.739288 3.741036 4.831527 27 C 13.044153 11.337004 10.975072 4.879660 3.508947 28 C 13.218381 11.684902 11.179536 5.072718 2.596034 29 C 12.188296 10.800519 10.192089 4.226244 3.509628 30 C 10.859836 9.426209 8.851234 2.840473 4.833159 31 C 14.580459 13.093831 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572269 16.179665 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895700 4.210890 4.476900 4.112632 11.214909 35 H 7.432507 6.882925 6.562966 5.482143 10.940698 36 H 6.022580 4.875170 4.031636 2.566610 9.718057 37 H 10.053613 8.029475 8.069644 3.351218 7.730196 38 H 11.847455 9.944732 9.784554 4.095370 5.635197 39 H 13.955353 12.176189 11.878806 5.845190 3.487826 40 H 12.509892 11.279384 10.571322 4.860797 3.489042 41 H 10.082469 8.799908 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126522 43 H 4.146898 2.792813 2.085987 5.114028 12.434259 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621684 1.516433 0.000000 15 C 4.643463 4.124103 2.680858 1.558251 0.000000 16 C 5.044085 5.059067 3.892166 2.586815 1.482898 17 C 5.750058 5.746708 4.983457 3.820584 2.455484 18 C 6.301548 5.867001 5.296095 4.364250 2.818222 19 C 5.736797 4.917238 4.478467 3.862044 2.419302 20 C 4.803541 3.856166 3.151697 2.664490 1.473073 21 C 5.478324 4.791877 2.596579 1.470828 1.576190 22 C 6.614623 6.176436 3.879820 2.616659 2.672788 23 C 8.507771 8.405658 6.081316 4.784641 4.870084 24 C 8.801038 8.378530 6.032526 4.829447 4.728088 25 C 10.201207 9.648698 7.309956 6.184377 5.971435 26 C 11.284958 10.869572 8.486999 7.328476 7.192494 27 C 12.578100 12.062114 9.691729 8.580186 8.371478 28 C 12.888243 12.166321 9.869879 8.845984 8.515250 29 C 11.961661 11.098208 8.886970 7.934162 7.522611 30 C 10.595884 9.793552 7.559021 6.563242 6.187782 31 C 14.288083 13.505548 11.231962 10.244190 9.878077 32 H 1.080307 3.136552 4.463511 4.877419 5.409355 33 H 3.151943 1.080351 2.873390 4.068330 4.438778 34 H 5.145202 5.494976 4.171293 2.767291 2.225221 35 H 7.367462 6.915529 6.323492 5.352822 3.797246 36 H 5.947509 4.884284 2.758833 2.182964 2.210341 37 H 9.279943 9.328792 7.024323 5.724130 5.842190 38 H 11.210743 10.982416 8.583640 7.380116 7.363782 39 H 13.430770 13.001967 10.606501 9.474500 9.311894 40 H 12.393089 11.380195 9.274810 8.418426 7.924806 41 H 9.920195 8.982584 6.848570 5.939014 5.479320 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899536 3.168861 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731680 4.056132 3.629440 2.650218 22 C 3.091382 4.136460 4.653188 4.583649 3.877044 23 C 4.717548 5.571826 6.311921 6.615652 6.136517 24 C 4.830141 5.572419 6.004033 6.184098 5.776664 25 C 6.089675 6.658309 6.901693 7.105785 6.845835 26 C 7.166560 7.723506 8.080938 8.394269 8.152856 27 C 8.374541 8.828569 9.053169 9.367110 9.217004 28 C 8.649931 9.005322 9.004077 9.227844 9.162675 29 C 7.792800 8.121742 7.972641 8.082330 8.030892 30 C 6.479078 6.906830 6.853439 6.937776 6.789141 31 C 10.016999 10.301068 10.216714 10.444781 10.447330 32 H 5.568006 6.196333 6.874540 6.464372 5.641604 33 H 5.546609 6.151510 6.027422 4.908698 3.894603 34 H 1.082955 2.109839 3.401342 3.836613 3.432871 35 H 3.303007 2.192453 1.088433 2.161885 3.331238 36 H 3.478395 4.387174 4.373173 3.697764 2.727721 37 H 5.536921 6.333490 7.163357 7.574202 7.140090 38 H 7.219681 7.851008 8.391773 8.768885 8.464180 39 H 9.239487 9.694926 9.991743 10.363418 10.213707 40 H 8.287959 8.528815 8.198534 8.225828 8.250267 41 H 5.925475 6.327801 6.123328 6.072041 5.924731 42 H 4.312700 5.251537 5.268017 4.250253 2.950196 43 H 4.672540 5.867712 6.283113 5.519451 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305189 7.330632 9.053272 9.468565 10.898863 33 H 5.003986 6.455419 8.789819 8.599755 9.773830 34 H 2.962809 3.063372 4.266276 4.680912 6.028112 35 H 4.866802 5.269596 6.682016 6.286938 6.999415 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039334 2.676203 2.146871 42 H 2.751452 4.143653 6.478289 6.199567 7.344289 43 H 3.083852 4.111740 6.089258 6.130077 7.404829 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920916 13.241767 13.624815 12.751722 11.375625 33 H 11.052165 12.175072 12.160360 11.019381 9.770324 34 H 6.958719 8.237780 8.685544 7.971903 6.641766 35 H 8.126946 8.983048 8.853420 7.840506 6.847881 36 H 6.263548 7.328266 7.311893 6.226947 4.936426 37 H 2.911915 4.245798 5.282116 5.310816 4.312791 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603058 9.718226 9.743299 8.659604 7.392044 43 H 8.494841 9.710474 9.963995 9.061172 7.747549 31 32 33 34 35 31 C 0.000000 32 H 15.038363 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082536 5.538395 6.120260 0.000000 35 H 9.980219 7.909705 7.018551 4.186002 0.000000 36 H 8.631218 6.871828 4.861300 3.973707 5.112430 37 H 6.624394 9.746581 9.767507 4.957663 7.475108 38 H 4.586959 11.773171 11.262457 6.851274 8.501608 39 H 2.673584 14.054986 13.153408 9.021959 9.904699 40 H 2.673909 13.227833 11.204150 8.587564 8.001033 41 H 4.600791 10.747730 8.889143 6.239852 6.156419 42 H 11.051660 5.193965 2.567905 4.797550 6.237044 43 H 11.325476 4.806533 3.519911 4.758670 7.294335 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612539 2.250499 0.000000 39 H 8.327213 4.698250 2.460649 0.000000 40 H 6.549914 6.332830 4.958746 4.300927 0.000000 41 H 4.134338 4.786138 4.295675 4.958126 2.483391 42 H 2.487266 7.485553 8.830577 10.684799 8.928114 43 H 3.236232 6.968633 8.521783 10.577350 9.502994 41 42 43 41 H 0.000000 42 H 6.577486 0.000000 43 H 7.124357 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270197 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7321566856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000057 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2485 2427. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 -0.000000233 -0.000000983 2 9 -0.000000282 0.000001114 0.000000378 3 9 -0.000000536 0.000001344 0.000000828 4 8 0.000000045 0.000000955 -0.000000951 5 1 -0.000000100 0.000001334 -0.000000971 6 7 -0.000000261 0.000002913 -0.000000524 7 7 -0.000000123 0.000002199 -0.000000779 8 7 -0.000000319 0.000001691 -0.000000693 9 7 -0.000000002 -0.000000684 0.000000261 10 7 0.000000467 -0.000003767 0.000001018 11 6 -0.000000534 0.000002374 -0.000000458 12 6 -0.000000313 0.000002171 0.000000298 13 6 -0.000000154 0.000001244 -0.000000417 14 6 -0.000000157 0.000000724 -0.000000419 15 6 -0.000000088 0.000001084 0.000000102 16 6 -0.000000155 0.000000874 0.000000099 17 6 -0.000000224 0.000001013 0.000000499 18 6 -0.000000321 0.000001018 0.000000992 19 6 -0.000000181 0.000001111 0.000001182 20 6 -0.000000167 0.000001140 0.000000654 21 6 0.000000037 0.000000340 -0.000000084 22 6 0.000000063 -0.000000313 -0.000000414 23 6 0.000000335 -0.000000707 -0.000000750 24 6 0.000000173 -0.000001119 -0.000000232 25 6 0.000000321 -0.000001659 -0.000000123 26 6 0.000000468 -0.000002062 -0.000000403 27 6 0.000000468 -0.000002600 -0.000000031 28 6 0.000000384 -0.000002761 0.000000492 29 6 0.000000228 -0.000002373 0.000000794 30 6 0.000000156 -0.000001898 0.000000533 31 6 0.000000486 -0.000003418 0.000000613 32 1 -0.000000345 0.000002906 -0.000001052 33 1 -0.000000389 0.000002120 0.000000198 34 1 -0.000000098 0.000000871 -0.000000389 35 1 -0.000000378 0.000000881 0.000001421 36 1 -0.000000058 0.000000187 0.000000258 37 1 0.000000338 -0.000001135 -0.000001111 38 1 0.000000469 -0.000002086 -0.000000745 39 1 0.000000569 -0.000003033 -0.000000298 40 1 0.000000195 -0.000002422 0.000001194 41 1 0.000000105 -0.000001421 0.000000740 42 1 -0.000000196 0.000001048 0.000000019 43 1 -0.000000056 0.000001035 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003767 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000060 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 119 121 218 DE= 1.55D-11 DEPred=-3.36D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03058 Eigenvalues --- 0.03346 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07103 0.07503 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14395 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22951 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26113 0.27748 0.28927 Eigenvalues --- 0.29815 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34367 0.34451 0.34734 0.34979 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40372 0.42462 Eigenvalues --- 0.42548 0.45100 0.45652 0.46140 0.46387 Eigenvalues --- 0.46992 0.48132 0.48561 0.49717 0.50348 Eigenvalues --- 0.50946 0.51900 0.52163 0.52622 0.54733 Eigenvalues --- 0.55545 0.56471 0.57097 0.60213 0.61021 Eigenvalues --- 0.64319 0.69617 1.30157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.11077738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44479 0.55521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74829 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 -0.00000 0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 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3.07447 D55 -2.46938 0.00000 0.00000 -0.00001 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24708 0.00000 0.00000 -0.00001 -0.00001 1.24707 D58 -2.03915 0.00000 0.00000 -0.00001 -0.00001 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 -0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82938 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73690 -0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 -0.00000 0.00001 0.00000 -0.12656 D76 3.00201 0.00000 -0.00000 0.00001 0.00000 3.00202 D77 1.19188 0.00000 -0.00000 0.00001 0.00000 1.19188 D78 -1.96273 0.00000 -0.00000 0.00001 0.00000 -1.96273 D79 -2.74185 0.00000 -0.00000 0.00000 0.00000 -2.74185 D80 0.38672 0.00000 -0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01771 0.00000 0.00004 -0.00000 0.00004 -3.01767 D86 0.12478 0.00000 0.00004 0.00000 0.00004 0.12482 D87 0.13199 0.00000 0.00004 0.00000 0.00004 0.13203 D88 -3.00870 0.00000 0.00004 0.00000 0.00004 -3.00866 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.805053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612464 5.315372 7.281416 2 9 0 -1.115669 7.945818 3.831353 3 9 0 3.888865 9.618383 3.864482 4 8 0 3.105082 5.629128 4.901134 5 1 0 3.257138 5.388173 3.965630 6 7 0 5.277076 7.434506 0.956572 7 7 0 4.369512 6.034433 2.467815 8 7 0 4.958081 7.079219 3.088890 9 7 0 2.047202 7.544767 8.477736 10 7 0 -0.367729 9.397627 15.460573 11 6 0 4.583855 6.293982 1.190478 12 6 0 5.490539 7.902962 2.173902 13 6 0 4.934244 7.174464 4.540280 14 6 0 3.530655 6.931663 5.060429 15 6 0 2.415900 8.011410 4.920369 16 6 0 1.057797 7.521395 4.582095 17 6 0 0.114240 8.377794 4.147373 18 6 0 0.348413 9.808793 4.259092 19 6 0 1.637509 10.186846 4.203003 20 6 0 2.661781 9.350707 4.358437 21 6 0 3.062546 7.583974 6.292784 22 6 0 2.279387 6.924847 7.358512 23 6 0 0.980489 5.534072 8.859927 24 6 0 1.311170 6.769201 9.346575 25 6 0 0.950134 7.317847 10.667415 26 6 0 0.332489 6.522199 11.641508 27 6 0 -0.010097 7.052463 12.875033 28 6 0 0.268350 8.396461 13.151361 29 6 0 0.890032 9.200419 12.190002 30 6 0 1.226935 8.659699 10.958137 31 6 0 -0.083993 8.951147 14.430565 32 1 0 4.227312 5.638177 0.409542 33 1 0 6.007572 8.813856 2.438680 34 1 0 0.825957 6.470194 4.700492 35 1 0 -0.477029 10.446123 4.570769 36 1 0 3.689884 8.376071 6.689435 37 1 0 0.405161 4.750916 9.331412 38 1 0 0.122612 5.476839 11.442807 39 1 0 -0.487271 6.433493 13.626302 40 1 0 1.103924 10.240051 12.411315 41 1 0 1.708144 9.272585 10.205378 42 1 0 5.317381 8.152113 4.821927 43 1 0 5.576959 6.395811 4.960062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947550 5.276735 0.000000 4 O 2.827029 4.932163 4.195607 0.000000 5 H 3.701985 5.067645 4.278316 0.977931 0.000000 6 N 7.610767 7.028015 3.892606 4.851446 4.161978 7 N 5.593668 5.966561 3.876390 2.772021 1.974456 8 N 5.646378 6.180024 2.862187 2.969949 2.553726 9 N 2.567174 5.635023 5.382724 4.192954 5.145284 10 N 9.353319 11.743336 12.354621 11.737280 12.702327 11 C 6.847363 6.495179 4.322608 4.049416 3.206577 12 C 6.915330 6.811091 2.892419 4.277677 3.810844 13 C 4.690871 6.139952 2.742674 2.421592 2.516693 14 C 3.350319 4.911972 2.962612 1.379523 1.912003 15 C 3.672693 3.696247 2.422166 2.480042 2.915576 16 C 3.529948 2.338313 3.595452 2.806036 3.125343 17 C 4.630911 1.341323 3.983326 4.131400 4.341506 18 C 5.560855 2.407732 3.567461 5.047875 5.299876 19 C 5.762683 3.569359 2.346561 4.838796 5.070188 20 C 5.092033 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000964 4.696148 2.898166 3.850846 23 C 1.714327 5.957932 7.077762 4.493881 5.399867 24 C 2.543478 6.139353 6.694453 4.927457 5.886306 25 C 3.989182 7.168935 7.759414 6.383225 7.345735 26 C 4.701613 8.069844 9.094850 7.342852 8.292086 27 C 6.077725 9.154700 10.147704 8.678323 9.634425 28 C 6.764318 9.432982 10.042278 9.152673 10.117327 29 C 6.301565 8.686996 8.859006 8.413571 9.368923 30 C 4.985121 7.535813 7.637074 7.028448 7.982466 31 C 8.197997 10.696651 11.308003 10.583764 11.548714 32 H 7.359639 6.751403 5.281400 4.629674 3.694523 33 H 7.416769 7.309829 2.677516 4.962925 4.650997 34 H 2.934856 2.588973 4.471175 2.437634 2.760694 35 H 6.167512 2.684422 4.499447 6.011997 6.316095 36 H 3.746198 5.607771 3.092458 3.329521 4.066193 37 H 2.445132 6.539953 8.106525 5.261957 6.109950 38 H 4.422997 8.097125 9.421680 7.191092 8.108100 39 H 6.776183 9.930914 11.161865 9.469982 10.413543 40 H 7.129301 9.154554 9.010590 9.037038 9.975302 41 H 4.921203 7.096649 6.714319 6.584923 7.511490 42 H 5.274713 6.512138 2.259935 3.356486 3.552072 43 H 4.719455 6.961881 3.799332 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617657 6.142444 0.000000 10 N 15.687056 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896498 12.341238 14 C 4.488261 2.868859 2.438501 3.775515 11.377230 15 C 4.922483 3.706759 3.268942 3.606737 10.989362 16 C 5.563657 4.201035 4.199690 4.019390 11.130753 17 C 6.142140 5.140000 5.125377 4.814803 11.369294 18 C 6.390274 5.798595 5.483520 5.080222 11.231879 19 C 5.600101 5.264718 4.682391 5.042001 11.461969 20 C 4.699391 4.181922 3.470504 4.539576 11.508152 21 C 5.779416 4.328930 3.756697 2.409663 9.955123 22 C 7.087364 5.392623 5.042708 1.300336 8.874979 23 C 9.194310 7.252237 7.177296 2.307995 7.766162 24 C 9.303935 7.563775 7.249462 1.377726 6.863548 25 C 10.631863 8.976232 8.576399 2.459623 5.388563 26 C 11.808857 10.034546 9.739283 3.741034 4.831527 27 C 13.044151 11.337000 10.975068 4.879658 3.508947 28 C 13.218380 11.684899 11.179536 5.072718 2.596034 29 C 12.188297 10.800518 10.192093 4.226245 3.509628 30 C 10.859836 9.426207 8.851238 2.840475 4.833159 31 C 14.580458 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572264 16.179660 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895702 4.210881 4.476899 4.112629 11.214905 35 H 7.432495 6.882905 6.562959 5.482153 10.940710 36 H 6.022578 4.875166 4.031634 2.566610 9.718058 37 H 10.053615 8.029475 8.069644 3.351218 7.730194 38 H 11.847451 9.944725 9.784545 4.095365 5.635198 39 H 13.955350 12.176183 11.878800 5.845188 3.487826 40 H 12.509893 11.279384 10.571329 4.860800 3.489042 41 H 10.082471 8.799909 8.125106 2.466791 5.651722 42 H 3.931610 3.305280 2.069690 4.942457 12.126523 43 H 4.146897 2.792816 2.085987 5.114031 12.434265 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643455 4.124106 2.680859 1.558252 0.000000 16 C 5.044074 5.059069 3.892165 2.586815 1.482898 17 C 5.750040 5.746707 4.983455 3.820584 2.455484 18 C 6.301528 5.866998 5.296093 4.364250 2.818222 19 C 5.736780 4.917236 4.478466 3.862046 2.419303 20 C 4.803529 3.856167 3.151696 2.664490 1.473072 21 C 5.478320 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176438 3.879820 2.616659 2.672788 23 C 8.507770 8.405659 6.081316 4.784641 4.870084 24 C 8.801035 8.378531 6.032526 4.829447 4.728087 25 C 10.201204 9.648699 7.309956 6.184377 5.971434 26 C 11.284955 10.869569 8.486991 7.328473 7.192499 27 C 12.578097 12.062112 9.691723 8.580184 8.371482 28 C 12.888240 12.166322 9.869881 8.845985 8.515248 29 C 11.961657 11.098213 8.886979 7.934164 7.522605 30 C 10.595881 9.793556 7.559031 6.563245 6.187775 31 C 14.288080 13.505550 11.231965 10.244191 9.878076 32 H 1.080307 3.136551 4.463510 4.877416 5.409344 33 H 3.151943 1.080351 2.873389 4.068334 4.438785 34 H 5.145196 5.494979 4.171293 2.767290 2.225221 35 H 7.367440 6.915526 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758833 2.182964 2.210341 37 H 9.279943 9.328794 7.024323 5.724130 5.842190 38 H 11.210739 10.982409 8.583624 7.380109 7.363791 39 H 13.430767 13.001962 10.606491 9.474497 9.311901 40 H 12.393086 11.380202 9.274824 8.418431 7.924796 41 H 9.920192 8.982593 6.848588 5.939020 5.479306 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650218 22 C 3.091382 4.136464 4.653193 4.583653 3.877044 23 C 4.717550 5.571831 6.311928 6.615657 6.136518 24 C 4.830142 5.572425 6.004041 6.184103 5.776664 25 C 6.089675 6.658314 6.901701 7.105790 6.845835 26 C 7.166573 7.723530 8.080966 8.394287 8.152863 27 C 8.374552 8.828591 9.053194 9.367127 9.217010 28 C 8.649930 9.005326 9.004085 9.227848 9.162675 29 C 7.792787 8.121727 7.972629 8.082322 8.030884 30 C 6.479063 6.906813 6.853425 6.937765 6.789133 31 C 10.016998 10.301071 10.216721 10.444785 10.447329 32 H 5.567991 6.196309 6.874513 6.464349 5.641589 33 H 5.546617 6.151516 6.027428 4.908705 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373178 3.697768 2.727721 37 H 5.536922 6.333494 7.163363 7.574206 7.140090 38 H 7.219706 7.851049 8.391816 8.768913 8.464191 39 H 9.239505 9.694959 9.991779 10.363442 10.213716 40 H 8.287938 8.528788 8.198508 8.225809 8.250255 41 H 5.925448 6.327764 6.123292 6.072015 5.924715 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098312 4.721926 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489214 5.518318 4.953755 3.764739 2.421975 30 C 5.127589 4.132150 3.772633 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305184 7.330628 9.053270 9.468562 10.898859 33 H 5.003990 6.455422 8.789821 8.599758 9.773832 34 H 2.962808 3.063370 4.266275 4.680911 6.028109 35 H 4.866808 5.269604 6.682027 6.286950 6.999428 36 H 1.085497 2.131482 4.486514 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293327 4.840441 2.722223 2.734421 2.162253 39 H 8.228322 6.868844 5.067703 4.654369 3.406352 40 H 6.951789 6.156550 5.896934 4.634909 3.406481 41 H 4.471487 3.734010 4.039331 2.676202 2.146871 42 H 2.751452 4.143652 6.478288 6.199566 7.344288 43 H 3.083854 4.111742 6.089259 6.130079 7.404832 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241764 13.624810 12.751716 11.375619 33 H 11.052162 12.175070 12.160363 11.019389 9.770333 34 H 6.958729 8.237788 8.685540 7.971888 6.641749 35 H 8.126983 8.983082 8.853432 7.840495 6.847867 36 H 6.263542 7.328262 7.311894 6.226954 4.936433 37 H 2.911918 4.245799 5.282113 5.310811 4.312786 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603048 9.718219 9.743300 8.659613 7.392054 43 H 8.494830 9.710466 9.964000 9.061189 7.747567 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082532 5.538386 6.120268 0.000000 35 H 9.980231 7.909676 7.018558 4.186002 0.000000 36 H 8.631219 6.871823 4.861302 3.973706 5.112438 37 H 6.624392 9.746581 9.767510 4.957662 7.475117 38 H 4.586959 11.773170 11.262448 6.851296 8.501662 39 H 2.673584 14.054984 13.153403 9.021974 9.904746 40 H 2.673909 13.227825 11.204163 8.587542 8.001003 41 H 4.600792 10.747721 8.889157 6.239825 6.156378 42 H 11.051661 5.193964 2.567905 4.797550 6.237046 43 H 11.325482 4.806536 3.519906 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612527 2.250508 0.000000 39 H 8.327206 4.698253 2.460649 0.000000 40 H 6.549925 6.332825 4.958746 4.300927 0.000000 41 H 4.134354 4.786132 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830559 10.684787 8.928131 43 H 3.236235 6.968635 8.521760 10.577335 9.503020 41 42 43 41 H 0.000000 42 H 6.577506 0.000000 43 H 7.124387 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270200 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7323966483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000021 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000186 -0.000000159 -0.000000853 2 9 -0.000000219 0.000001132 0.000000395 3 9 -0.000000245 0.000001449 0.000000729 4 8 -0.000000072 0.000000965 -0.000000802 5 1 -0.000000056 0.000001290 -0.000001160 6 7 -0.000000501 0.000002611 -0.000000288 7 7 -0.000000192 0.000002166 -0.000000856 8 7 -0.000000218 0.000001701 -0.000000300 9 7 0.000000188 -0.000000698 -0.000000197 10 7 0.000000511 -0.000003842 0.000000889 11 6 -0.000000297 0.000002577 -0.000000828 12 6 -0.000000371 0.000002232 -0.000000067 13 6 -0.000000141 0.000001161 -0.000000381 14 6 -0.000000077 0.000000960 -0.000000354 15 6 -0.000000188 0.000000735 0.000000181 16 6 -0.000000168 0.000000930 0.000000038 17 6 -0.000000202 0.000001156 0.000000449 18 6 -0.000000298 0.000000961 0.000001107 19 6 -0.000000500 0.000001145 0.000001159 20 6 -0.000000275 0.000001104 0.000000724 21 6 -0.000000039 0.000000316 -0.000000023 22 6 0.000000040 -0.000000092 -0.000000231 23 6 0.000000199 -0.000000998 -0.000000816 24 6 0.000000235 -0.000001108 -0.000000341 25 6 0.000000252 -0.000001698 0.000000042 26 6 0.000000337 -0.000002130 -0.000000244 27 6 0.000000468 -0.000002653 -0.000000153 28 6 0.000000374 -0.000002766 0.000000545 29 6 0.000000260 -0.000002390 0.000000824 30 6 0.000000262 -0.000001704 0.000000533 31 6 0.000000443 -0.000003315 0.000000724 32 1 -0.000000334 0.000002901 -0.000000993 33 1 -0.000000359 0.000002179 0.000000253 34 1 -0.000000088 0.000000865 -0.000000376 35 1 -0.000000293 0.000000841 0.000001385 36 1 -0.000000065 0.000000177 0.000000224 37 1 0.000000325 -0.000001151 -0.000001077 38 1 0.000000418 -0.000002062 -0.000000780 39 1 0.000000517 -0.000003025 -0.000000319 40 1 0.000000255 -0.000002411 0.000001208 41 1 0.000000157 -0.000001441 0.000000745 42 1 -0.000000169 0.000001065 0.000000023 43 1 -0.000000060 0.000001024 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 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 0.000000151 RMS 0.000000041 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 121 219 DE= -4.09D-11 DEPred=-2.81D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00086 0.00277 0.00416 0.00657 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01834 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03349 0.03673 0.04943 0.05419 0.05723 Eigenvalues --- 0.06000 0.06158 0.06801 0.07103 0.07503 Eigenvalues --- 0.07882 0.08145 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14397 0.15509 0.15877 0.15954 Eigenvalues --- 0.15993 0.16005 0.16010 0.16061 0.16137 Eigenvalues --- 0.16496 0.17202 0.18401 0.19562 0.21201 Eigenvalues --- 0.22007 0.22237 0.22951 0.23235 0.23911 Eigenvalues --- 0.24041 0.24352 0.24524 0.24832 0.24991 Eigenvalues --- 0.25405 0.25744 0.26114 0.27748 0.28930 Eigenvalues --- 0.29818 0.30698 0.31486 0.32259 0.32609 Eigenvalues --- 0.33357 0.34367 0.34451 0.34734 0.34980 Eigenvalues --- 0.35125 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35583 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38011 0.39907 0.40376 0.42463 Eigenvalues --- 0.42548 0.45099 0.45652 0.46140 0.46387 Eigenvalues --- 0.46994 0.48135 0.48562 0.49719 0.50347 Eigenvalues --- 0.50949 0.51901 0.52164 0.52630 0.54749 Eigenvalues --- 0.55546 0.56528 0.57107 0.60266 0.61039 Eigenvalues --- 0.64319 0.69631 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.56113885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61106 0.38894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64576 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 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3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32337 D62 -0.03067 -0.00000 -0.00000 0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 -0.00000 -0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 -0.00000 0.00000 0.00000 3.00202 D77 1.19188 -0.00000 -0.00000 0.00000 0.00000 1.19188 D78 -1.96273 -0.00000 -0.00000 0.00000 0.00000 -1.96273 D79 -2.74185 -0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38673 -0.00000 -0.00000 0.00000 0.00000 0.38673 D81 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 -0.00000 -0.00000 0.00000 -0.00000 -3.12682 D84 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D85 -3.01767 -0.00000 -0.00001 -0.00000 -0.00001 -3.01769 D86 0.12482 -0.00000 -0.00001 -0.00000 -0.00001 0.12481 D87 0.13203 -0.00000 -0.00001 -0.00000 -0.00002 0.13202 D88 -3.00866 -0.00000 -0.00001 -0.00000 -0.00001 -3.00868 D89 -3.13357 0.00000 -0.00000 0.00000 -0.00000 -3.13357 D90 0.01696 -0.00000 -0.00000 0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.884761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612471 5.315369 7.281419 2 9 0 -1.115670 7.945811 3.831356 3 9 0 3.888862 9.618384 3.864483 4 8 0 3.105086 5.629127 4.901135 5 1 0 3.257141 5.388173 3.965630 6 7 0 5.277071 7.434511 0.956570 7 7 0 4.369512 6.034435 2.467813 8 7 0 4.958080 7.079222 3.088888 9 7 0 2.047204 7.544766 8.477737 10 7 0 -0.367734 9.397631 15.460570 11 6 0 4.583852 6.293985 1.190476 12 6 0 5.490535 7.902966 2.173900 13 6 0 4.934245 7.174466 4.540279 14 6 0 3.530657 6.931663 5.060429 15 6 0 2.415900 8.011408 4.920371 16 6 0 1.057798 7.521391 4.582097 17 6 0 0.114239 8.377789 4.147376 18 6 0 0.348410 9.808788 4.259094 19 6 0 1.637505 10.186843 4.203005 20 6 0 2.661779 9.350706 4.358438 21 6 0 3.062548 7.583973 6.292785 22 6 0 2.279391 6.924846 7.358513 23 6 0 0.980495 5.534070 8.859929 24 6 0 1.311173 6.769200 9.346576 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332476 6.522204 11.641502 27 6 0 -0.010112 7.052469 12.875027 28 6 0 0.268348 8.396463 13.151359 29 6 0 0.890044 9.200417 12.190006 30 6 0 1.226949 8.659695 10.958142 31 6 0 -0.083997 8.951150 14.430562 32 1 0 4.227310 5.638180 0.409541 33 1 0 6.007568 8.813861 2.438677 34 1 0 0.825960 6.470190 4.700495 35 1 0 -0.477033 10.446117 4.570771 36 1 0 3.689885 8.376072 6.689435 37 1 0 0.405170 4.750912 9.331415 38 1 0 0.122586 5.476847 11.442798 39 1 0 -0.487298 6.433503 13.626292 40 1 0 1.103946 10.240045 12.411323 41 1 0 1.708168 9.272577 10.205386 42 1 0 5.317382 8.152116 4.821925 43 1 0 5.576962 6.395814 4.960060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195607 0.000000 5 H 3.701986 5.067644 4.278316 0.977931 0.000000 6 N 7.610767 7.028013 3.892607 4.851445 4.161978 7 N 5.593669 5.966558 3.876390 2.772021 1.974456 8 N 5.646379 6.180022 2.862188 2.969949 2.553726 9 N 2.567174 5.635021 5.382723 4.192954 5.145284 10 N 9.353319 11.743330 12.354617 11.737281 12.702327 11 C 6.847363 6.495177 4.322609 4.049416 3.206577 12 C 6.915330 6.811089 2.892418 4.277677 3.810843 13 C 4.690871 6.139952 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529949 2.338313 3.595452 2.806035 3.125342 17 C 4.630912 1.341323 3.983326 4.131399 4.341505 18 C 5.560856 2.407732 3.567461 5.047875 5.299875 19 C 5.762684 3.569359 2.346561 4.838796 5.070187 20 C 5.092034 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000964 4.696147 2.898166 3.850846 23 C 1.714327 5.957931 7.077761 4.493882 5.399867 24 C 2.543478 6.139351 6.694452 4.927458 5.886307 25 C 3.989182 7.168932 7.759412 6.383226 7.345736 26 C 4.701613 8.069830 9.094847 7.342854 8.292087 27 C 6.077725 9.154687 10.147701 8.678325 9.634427 28 C 6.764318 9.432977 10.042275 9.152674 10.117327 29 C 6.301565 8.686999 8.859004 8.413570 9.368923 30 C 4.985121 7.535819 7.637072 7.028447 7.982465 31 C 8.197997 10.696646 11.307999 10.583764 11.548715 32 H 7.359640 6.751400 5.281401 4.629674 3.694523 33 H 7.416769 7.309827 2.677516 4.962925 4.650996 34 H 2.934857 2.588973 4.471176 2.437634 2.760694 35 H 6.167513 2.684422 4.499447 6.011996 6.316094 36 H 3.746198 5.607771 3.092457 3.329521 4.066193 37 H 2.445132 6.539953 8.106525 5.261957 6.109950 38 H 4.422997 8.097104 9.421678 7.191095 8.108103 39 H 6.776183 9.930896 11.161862 9.469984 10.413545 40 H 7.129302 9.154563 9.010588 9.037037 9.975301 41 H 4.921203 7.096663 6.714318 6.584921 7.511489 42 H 5.274714 6.512138 2.259935 3.356486 3.552072 43 H 4.719455 6.961880 3.799332 2.588716 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186095 6.617658 6.142444 0.000000 10 N 15.687055 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420324 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488261 2.868859 2.438501 3.775515 11.377230 15 C 4.922482 3.706759 3.268942 3.606736 10.989360 16 C 5.563656 4.201033 4.199689 4.019388 11.130749 17 C 6.142138 5.139999 5.125375 4.814801 11.369289 18 C 6.390271 5.798594 5.483519 5.080220 11.231873 19 C 5.600099 5.264717 4.682391 5.041999 11.461964 20 C 4.699390 4.181922 3.470504 4.539575 11.508148 21 C 5.779416 4.328930 3.756697 2.409663 9.955122 22 C 7.087364 5.392623 5.042708 1.300336 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303935 7.563775 7.249462 1.377726 6.863548 25 C 10.631863 8.976232 8.576400 2.459623 5.388563 26 C 11.808857 10.034548 9.739286 3.741035 4.831527 27 C 13.044152 11.337001 10.975070 4.879659 3.508947 28 C 13.218379 11.684899 11.179536 5.072718 2.596034 29 C 12.188295 10.800517 10.192092 4.226245 3.509627 30 C 10.859835 9.426206 8.851236 2.840474 4.833159 31 C 14.580457 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572264 16.179659 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895700 4.210880 4.476898 4.112628 11.214902 35 H 7.432492 6.882904 6.562958 5.482151 10.940703 36 H 6.022578 4.875167 4.031635 2.566611 9.718058 37 H 10.053615 8.029475 8.069644 3.351218 7.730195 38 H 11.847453 9.944729 9.784550 4.095367 5.635198 39 H 13.955351 12.176186 11.878803 5.845188 3.487826 40 H 12.509891 11.279382 10.571326 4.860799 3.489042 41 H 10.082468 8.799906 8.125102 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126525 43 H 4.146897 2.792816 2.085987 5.114033 12.434268 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643454 4.124105 2.680859 1.558252 0.000000 16 C 5.044073 5.059068 3.892165 2.586815 1.482898 17 C 5.750038 5.746705 4.983454 3.820583 2.455484 18 C 6.301526 5.866996 5.296093 4.364250 2.818222 19 C 5.736778 4.917235 4.478466 3.862046 2.419303 20 C 4.803529 3.856166 3.151696 2.664490 1.473072 21 C 5.478320 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176438 3.879820 2.616659 2.672788 23 C 8.507771 8.405660 6.081317 4.784641 4.870084 24 C 8.801036 8.378531 6.032527 4.829447 4.728086 25 C 10.201204 9.648699 7.309958 6.184377 5.971433 26 C 11.284956 10.869571 8.486996 7.328475 7.192496 27 C 12.578097 12.062114 9.691727 8.580185 8.371479 28 C 12.888239 12.166322 9.869882 8.845985 8.515246 29 C 11.961656 11.098210 8.886977 7.934163 7.522605 30 C 10.595880 9.793554 7.559028 6.563244 6.187775 31 C 14.288079 13.505549 11.231966 10.244191 9.878074 32 H 1.080307 3.136552 4.463511 4.877416 5.409344 33 H 3.151943 1.080351 2.873389 4.068334 4.438784 34 H 5.145195 5.494978 4.171292 2.767290 2.225221 35 H 7.367438 6.915524 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758833 2.182964 2.210341 37 H 9.279943 9.328794 7.024324 5.724130 5.842190 38 H 11.210741 10.982413 8.583632 7.380113 7.363786 39 H 13.430768 13.001965 10.606497 9.474499 9.311896 40 H 12.393084 11.380199 9.274820 8.418429 7.924797 41 H 9.920190 8.982589 6.848583 5.939017 5.479309 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629443 2.650218 22 C 3.091382 4.136463 4.653193 4.583653 3.877044 23 C 4.717549 5.571831 6.311927 6.615656 6.136518 24 C 4.830140 5.572422 6.004039 6.184101 5.776663 25 C 6.089672 6.658311 6.901697 7.105787 6.845833 26 C 7.166566 7.723519 8.080955 8.394279 8.152858 27 C 8.374545 8.828580 9.053183 9.367119 9.217005 28 C 8.649927 9.005321 9.004079 9.227844 9.162672 29 C 7.792788 8.121730 7.972631 8.082322 8.030883 30 C 6.479066 6.906817 6.853428 6.937767 6.789132 31 C 10.016994 10.301066 10.216716 10.444780 10.447326 32 H 5.567990 6.196307 6.874511 6.464348 5.641589 33 H 5.546615 6.151515 6.027426 4.908704 3.894610 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373179 3.697769 2.727721 37 H 5.536922 6.333494 7.163363 7.574206 7.140090 38 H 7.219695 7.851032 8.391800 8.768902 8.464185 39 H 9.239496 9.694944 9.991764 10.363430 10.213710 40 H 8.287942 8.528794 8.198515 8.225813 8.250255 41 H 5.925455 6.327776 6.123304 6.072023 5.924718 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305184 7.330629 9.053270 9.468562 10.898859 33 H 5.003989 6.455422 8.789821 8.599758 9.773832 34 H 2.962807 3.063370 4.266274 4.680909 6.028107 35 H 4.866809 5.269604 6.682026 6.286947 6.999424 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722222 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199567 7.344290 43 H 3.083854 4.111743 6.089260 6.130082 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455805 3.723067 32 H 11.920914 13.241763 13.624810 12.751715 11.375618 33 H 11.052165 12.175072 12.160362 11.019387 9.770330 34 H 6.958722 8.237781 8.685538 7.971890 6.641752 35 H 8.126969 8.983069 8.853426 7.840498 6.847872 36 H 6.263545 7.328264 7.311894 6.226952 4.936431 37 H 2.911917 4.245799 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603053 9.718223 9.743301 8.659611 7.392051 43 H 8.494839 9.710474 9.964003 9.061187 7.747564 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082529 5.538385 6.120267 0.000000 35 H 9.980224 7.909673 7.018556 4.186002 0.000000 36 H 8.631219 6.871823 4.861302 3.973706 5.112439 37 H 6.624393 9.746581 9.767510 4.957661 7.475117 38 H 4.586959 11.773170 11.262453 6.851285 8.501643 39 H 2.673584 14.054984 13.153406 9.021964 9.904728 40 H 2.673909 13.227824 11.204158 8.587546 8.001013 41 H 4.600791 10.747721 8.889152 6.239831 6.156394 42 H 11.051662 5.193964 2.567905 4.797550 6.237047 43 H 11.325485 4.806536 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612532 2.250505 0.000000 39 H 8.327209 4.698252 2.460649 0.000000 40 H 6.549921 6.332827 4.958746 4.300927 0.000000 41 H 4.134348 4.786135 4.295675 4.958126 2.483392 42 H 2.487266 7.485553 8.830567 10.684793 8.928126 43 H 3.236235 6.968636 8.521773 10.577346 9.503015 41 42 43 41 H 0.000000 42 H 6.577500 0.000000 43 H 7.124379 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7324982679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000014 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2346 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000174 -0.000000168 -0.000000919 2 9 -0.000000211 0.000001135 0.000000395 3 9 -0.000000273 0.000001424 0.000000729 4 8 -0.000000064 0.000000921 -0.000000843 5 1 -0.000000064 0.000001313 -0.000001088 6 7 -0.000000461 0.000002639 -0.000000186 7 7 -0.000000275 0.000002008 -0.000000862 8 7 -0.000000206 0.000001794 -0.000000321 9 7 0.000000138 -0.000000702 -0.000000065 10 7 0.000000505 -0.000003826 0.000000908 11 6 -0.000000265 0.000002638 -0.000000813 12 6 -0.000000340 0.000002257 -0.000000216 13 6 -0.000000137 0.000001163 -0.000000342 14 6 -0.000000081 0.000000891 -0.000000362 15 6 -0.000000180 0.000000813 0.000000181 16 6 -0.000000174 0.000000927 0.000000039 17 6 -0.000000249 0.000001107 0.000000458 18 6 -0.000000305 0.000000998 0.000001081 19 6 -0.000000386 0.000001126 0.000001167 20 6 -0.000000307 0.000001138 0.000000715 21 6 -0.000000039 0.000000313 -0.000000046 22 6 0.000000056 -0.000000153 -0.000000286 23 6 0.000000225 -0.000000917 -0.000000794 24 6 0.000000227 -0.000001093 -0.000000290 25 6 0.000000262 -0.000001690 -0.000000002 26 6 0.000000417 -0.000002127 -0.000000328 27 6 0.000000463 -0.000002795 -0.000000131 28 6 0.000000401 -0.000002800 0.000000445 29 6 0.000000302 -0.000002290 0.000000683 30 6 0.000000210 -0.000001779 0.000000497 31 6 0.000000392 -0.000003254 0.000000923 32 1 -0.000000345 0.000002908 -0.000000962 33 1 -0.000000371 0.000002136 0.000000264 34 1 -0.000000088 0.000000853 -0.000000376 35 1 -0.000000317 0.000000847 0.000001394 36 1 -0.000000059 0.000000189 0.000000226 37 1 0.000000330 -0.000001140 -0.000001087 38 1 0.000000456 -0.000002058 -0.000000751 39 1 0.000000547 -0.000003035 -0.000000279 40 1 0.000000211 -0.000002386 0.000001214 41 1 0.000000111 -0.000001432 0.000000751 42 1 -0.000000167 0.000001087 0.000000024 43 1 -0.000000063 0.000001019 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 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 0.000000163 RMS 0.000000034 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 121 220 DE= -1.14D-11 DEPred=-6.88D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.48768351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48318 0.51682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64576 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 -0.00000 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-2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32337 0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 -0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 -0.00000 0.00000 0.00000 3.00202 D77 1.19188 0.00000 -0.00000 0.00000 0.00000 1.19188 D78 -1.96273 0.00000 -0.00000 0.00000 0.00000 -1.96273 D79 -2.74184 0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 -0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01769 0.00000 0.00001 0.00000 0.00001 -3.01768 D86 0.12481 0.00000 0.00001 0.00000 0.00001 0.12481 D87 0.13202 0.00000 0.00001 0.00000 0.00001 0.13202 D88 -3.00868 0.00000 0.00001 0.00000 0.00001 -3.00867 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01696 0.00000 0.00000 0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-4.190145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612470 5.315369 7.281419 2 9 0 -1.115668 7.945814 3.831354 3 9 0 3.888866 9.618384 3.864486 4 8 0 3.105084 5.629127 4.901134 5 1 0 3.257139 5.388173 3.965629 6 7 0 5.277071 7.434511 0.956570 7 7 0 4.369509 6.034435 2.467812 8 7 0 4.958080 7.079221 3.088888 9 7 0 2.047204 7.544766 8.477737 10 7 0 -0.367735 9.397632 15.460569 11 6 0 4.583849 6.293987 1.190476 12 6 0 5.490536 7.902965 2.173901 13 6 0 4.934245 7.174463 4.540279 14 6 0 3.530656 6.931662 5.060429 15 6 0 2.415901 8.011408 4.920371 16 6 0 1.057799 7.521393 4.582097 17 6 0 0.114241 8.377791 4.147375 18 6 0 0.348413 9.808790 4.259094 19 6 0 1.637509 10.186844 4.203005 20 6 0 2.661781 9.350706 4.358439 21 6 0 3.062548 7.583972 6.292785 22 6 0 2.279390 6.924845 7.358513 23 6 0 0.980494 5.534070 8.859929 24 6 0 1.311172 6.769199 9.346576 25 6 0 0.950134 7.317847 10.667415 26 6 0 0.332483 6.522202 11.641505 27 6 0 -0.010105 7.052467 12.875030 28 6 0 0.268347 8.396463 13.151359 29 6 0 0.890036 9.200419 12.190003 30 6 0 1.226941 8.659697 10.958138 31 6 0 -0.083997 8.951150 14.430562 32 1 0 4.227306 5.638183 0.409540 33 1 0 6.007570 8.813858 2.438679 34 1 0 0.825959 6.470192 4.700494 35 1 0 -0.477029 10.446120 4.570770 36 1 0 3.689886 8.376070 6.689436 37 1 0 0.405168 4.750913 9.331415 38 1 0 0.122600 5.476843 11.442803 39 1 0 -0.487284 6.433499 13.626297 40 1 0 1.103932 10.240049 12.411317 41 1 0 1.708155 9.272581 10.205381 42 1 0 5.317383 8.152112 4.821926 43 1 0 5.576961 6.395810 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067642 4.278317 0.977931 0.000000 6 N 7.610768 7.028010 3.892607 4.851446 4.161978 7 N 5.593669 5.966555 3.876390 2.772021 1.974456 8 N 5.646379 6.180020 2.862188 2.969949 2.553726 9 N 2.567174 5.635022 5.382721 4.192955 5.145284 10 N 9.353319 11.743331 12.354616 11.737281 12.702327 11 C 6.847363 6.495173 4.322609 4.049416 3.206577 12 C 6.915330 6.811087 2.892419 4.277677 3.810844 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529950 2.338313 3.595452 2.806035 3.125341 17 C 4.630913 1.341323 3.983327 4.131399 4.341504 18 C 5.560857 2.407732 3.567461 5.047875 5.299874 19 C 5.762685 3.569359 2.346562 4.838796 5.070187 20 C 5.092034 4.064561 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000965 4.696146 2.898167 3.850846 23 C 1.714327 5.957933 7.077761 4.493882 5.399868 24 C 2.543477 6.139352 6.694450 4.927458 5.886307 25 C 3.989182 7.168933 7.759410 6.383226 7.345736 26 C 4.701613 8.069837 9.094846 7.342854 8.292087 27 C 6.077725 9.154693 10.147699 8.678325 9.634427 28 C 6.764318 9.432978 10.042273 9.152674 10.117328 29 C 6.301565 8.686996 8.859001 8.413571 9.368923 30 C 4.985121 7.535814 7.637069 7.028448 7.982466 31 C 8.197997 10.696647 11.307997 10.583765 11.548715 32 H 7.359640 6.751396 5.281401 4.629674 3.694523 33 H 7.416770 7.309827 2.677517 4.962925 4.650997 34 H 2.934857 2.588973 4.471176 2.437634 2.760693 35 H 6.167514 2.684422 4.499447 6.011996 6.316093 36 H 3.746198 5.607772 3.092455 3.329521 4.066193 37 H 2.445132 6.539955 8.106524 5.261958 6.109951 38 H 4.422997 8.097116 9.421678 7.191094 8.108103 39 H 6.776183 9.930905 11.161861 9.469984 10.413545 40 H 7.129301 9.154556 9.010585 9.037038 9.975302 41 H 4.921203 7.096654 6.714315 6.584922 7.511490 42 H 5.274714 6.512138 2.259935 3.356486 3.552072 43 H 4.719455 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185125 1.350455 0.000000 9 N 8.186095 6.617657 6.142444 0.000000 10 N 15.687054 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488261 2.868859 2.438500 3.775515 11.377231 15 C 4.922481 3.706758 3.268941 3.606736 10.989360 16 C 5.563654 4.201032 4.199688 4.019388 11.130750 17 C 6.142135 5.139996 5.125374 4.814802 11.369290 18 C 6.390269 5.798591 5.483517 5.080221 11.231873 19 C 5.600098 5.264715 4.682390 5.041999 11.461964 20 C 4.699389 4.181920 3.470503 4.539574 11.508148 21 C 5.779416 4.328929 3.756697 2.409662 9.955123 22 C 7.087364 5.392623 5.042708 1.300336 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563775 7.249462 1.377726 6.863548 25 C 10.631862 8.976232 8.576399 2.459623 5.388563 26 C 11.808857 10.034547 9.739285 3.741034 4.831527 27 C 13.044151 11.337001 10.975069 4.879659 3.508947 28 C 13.218379 11.684899 11.179536 5.072718 2.596034 29 C 12.188294 10.800517 10.192092 4.226245 3.509628 30 C 10.859834 9.426206 8.851237 2.840475 4.833159 31 C 14.580456 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179658 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895700 4.210879 4.476897 4.112628 11.214902 35 H 7.432489 6.882901 6.562956 5.482153 10.940704 36 H 6.022578 4.875166 4.031634 2.566611 9.718058 37 H 10.053615 8.029475 8.069645 3.351218 7.730194 38 H 11.847452 9.944728 9.784548 4.095366 5.635198 39 H 13.955351 12.176185 11.878802 5.845188 3.487826 40 H 12.509890 11.279382 10.571327 4.860799 3.489042 41 H 10.082468 8.799907 8.125103 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126525 43 H 4.146898 2.792816 2.085987 5.114033 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643453 4.124105 2.680859 1.558252 0.000000 16 C 5.044071 5.059067 3.892164 2.586815 1.482898 17 C 5.750034 5.746704 4.983454 3.820583 2.455484 18 C 6.301522 5.866995 5.296093 4.364250 2.818222 19 C 5.736776 4.917234 4.478467 3.862046 2.419304 20 C 4.803527 3.856166 3.151696 2.664490 1.473072 21 C 5.478320 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176438 3.879821 2.616659 2.672788 23 C 8.507771 8.405660 6.081317 4.784641 4.870084 24 C 8.801035 8.378531 6.032527 4.829447 4.728086 25 C 10.201203 9.648699 7.309958 6.184377 5.971433 26 C 11.284956 10.869570 8.486994 7.328474 7.192497 27 C 12.578097 12.062113 9.691726 8.580185 8.371480 28 C 12.888239 12.166322 9.869883 8.845985 8.515246 29 C 11.961656 11.098211 8.886979 7.934164 7.522603 30 C 10.595879 9.793555 7.559030 6.563245 6.187773 31 C 14.288079 13.505549 11.231966 10.244191 9.878074 32 H 1.080307 3.136551 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145194 5.494978 4.171292 2.767290 2.225221 35 H 7.367435 6.915523 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758834 2.182964 2.210341 37 H 9.279944 9.328795 7.024324 5.724130 5.842190 38 H 11.210740 10.982411 8.583629 7.380111 7.363788 39 H 13.430768 13.001963 10.606495 9.474498 9.311898 40 H 12.393083 11.380200 9.274823 8.418430 7.924795 41 H 9.920189 8.982590 6.848586 5.939018 5.479305 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091382 4.136464 4.653194 4.583654 3.877044 23 C 4.717550 5.571832 6.311929 6.615657 6.136518 24 C 4.830140 5.572424 6.004040 6.184102 5.776662 25 C 6.089673 6.658312 6.901699 7.105788 6.845832 26 C 7.166569 7.723525 8.080960 8.394283 8.152859 27 C 8.374548 8.828585 9.053188 9.367122 9.217006 28 C 8.649927 9.005322 9.004080 9.227844 9.162671 29 C 7.792786 8.121727 7.972628 8.082319 8.030881 30 C 6.479063 6.906814 6.853425 6.937764 6.789130 31 C 10.016994 10.301067 10.216716 10.444780 10.447325 32 H 5.567987 6.196303 6.874507 6.464345 5.641587 33 H 5.546616 6.151514 6.027426 4.908704 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727721 37 H 5.536923 6.333495 7.163364 7.574206 7.140090 38 H 7.219701 7.851041 8.391808 8.768907 8.464187 39 H 9.239500 9.694951 9.991771 10.363435 10.213712 40 H 8.287938 8.528788 8.198508 8.225808 8.250252 41 H 5.925449 6.327768 6.123296 6.072016 5.924714 42 H 4.312700 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721926 3.022166 2.507098 1.401213 27 C 7.283518 5.974113 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953755 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305183 7.330628 9.053270 9.468561 10.898859 33 H 5.003990 6.455422 8.789822 8.599758 9.773833 34 H 2.962807 3.063370 4.266275 4.680909 6.028107 35 H 4.866810 5.269605 6.682028 6.286949 6.999426 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722223 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156550 5.896934 4.634909 3.406481 41 H 4.471486 3.734009 4.039331 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199567 7.344290 43 H 3.083855 4.111743 6.089260 6.130082 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241763 13.624809 12.751714 11.375617 33 H 11.052164 12.175071 12.160363 11.019388 9.770331 34 H 6.958725 8.237784 8.685538 7.971887 6.641749 35 H 8.126976 8.983075 8.853428 7.840494 6.847868 36 H 6.263543 7.328263 7.311894 6.226953 4.936432 37 H 2.911918 4.245799 5.282114 5.310812 4.312787 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603051 9.718221 9.743301 8.659613 7.392054 43 H 8.494836 9.710472 9.964004 9.061191 7.747568 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082529 5.538383 6.120267 0.000000 35 H 9.980226 7.909669 7.018556 4.186002 0.000000 36 H 8.631219 6.871822 4.861302 3.973706 5.112440 37 H 6.624393 9.746581 9.767510 4.957662 7.475118 38 H 4.586959 11.773170 11.262451 6.851291 8.501654 39 H 2.673584 14.054984 13.153405 9.021968 9.904737 40 H 2.673909 13.227822 11.204160 8.587542 8.001005 41 H 4.600792 10.747719 8.889154 6.239826 6.156384 42 H 11.051663 5.193964 2.567905 4.797550 6.237048 43 H 11.325486 4.806536 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612530 2.250507 0.000000 39 H 8.327207 4.698253 2.460649 0.000000 40 H 6.549924 6.332826 4.958746 4.300927 0.000000 41 H 4.134351 4.786133 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830563 10.684790 8.928130 43 H 3.236236 6.968636 8.521768 10.577343 9.503021 41 42 43 41 H 0.000000 42 H 6.577504 0.000000 43 H 7.124386 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325052252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2346 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3423 2680. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 -0.000000198 -0.000000940 2 9 -0.000000228 0.000001126 0.000000395 3 9 -0.000000315 0.000001412 0.000000724 4 8 -0.000000052 0.000000924 -0.000000863 5 1 -0.000000070 0.000001315 -0.000001066 6 7 -0.000000452 0.000002674 -0.000000167 7 7 -0.000000251 0.000001984 -0.000000855 8 7 -0.000000201 0.000001823 -0.000000374 9 7 0.000000077 -0.000000723 0.000000018 10 7 0.000000508 -0.000003829 0.000000905 11 6 -0.000000284 0.000002596 -0.000000795 12 6 -0.000000345 0.000002284 -0.000000179 13 6 -0.000000137 0.000001169 -0.000000346 14 6 -0.000000085 0.000000859 -0.000000383 15 6 -0.000000156 0.000000849 0.000000186 16 6 -0.000000167 0.000000922 0.000000036 17 6 -0.000000265 0.000001073 0.000000471 18 6 -0.000000295 0.000001032 0.000001059 19 6 -0.000000307 0.000001072 0.000001166 20 6 -0.000000319 0.000001185 0.000000714 21 6 -0.000000043 0.000000330 -0.000000080 22 6 0.000000061 -0.000000174 -0.000000300 23 6 0.000000260 -0.000000844 -0.000000768 24 6 0.000000202 -0.000001080 -0.000000263 25 6 0.000000276 -0.000001682 -0.000000021 26 6 0.000000395 -0.000002068 -0.000000411 27 6 0.000000382 -0.000002876 -0.000000178 28 6 0.000000426 -0.000002837 0.000000360 29 6 0.000000413 -0.000002254 0.000000627 30 6 0.000000251 -0.000001879 0.000000502 31 6 0.000000348 -0.000003185 0.000001076 32 1 -0.000000344 0.000002896 -0.000000973 33 1 -0.000000388 0.000002125 0.000000260 34 1 -0.000000088 0.000000846 -0.000000380 35 1 -0.000000338 0.000000857 0.000001420 36 1 -0.000000052 0.000000197 0.000000233 37 1 0.000000338 -0.000001140 -0.000001091 38 1 0.000000398 -0.000002041 -0.000000763 39 1 0.000000484 -0.000003013 -0.000000280 40 1 0.000000260 -0.000002391 0.000001256 41 1 0.000000157 -0.000001446 0.000000789 42 1 -0.000000168 0.000001088 0.000000023 43 1 -0.000000064 0.000001022 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003829 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 0.000000332 RMS 0.000000057 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= 2.41D-11 DEPred=-4.19D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.02866904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35143 0.64857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 -0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 0.00000 2.74829 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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1.79462 0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 0.00000 -0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.01696 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.126209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612471 5.315369 7.281419 2 9 0 -1.115669 7.945812 3.831356 3 9 0 3.888863 9.618384 3.864483 4 8 0 3.105085 5.629127 4.901135 5 1 0 3.257140 5.388173 3.965630 6 7 0 5.277071 7.434510 0.956570 7 7 0 4.369510 6.034435 2.467813 8 7 0 4.958080 7.079221 3.088888 9 7 0 2.047204 7.544766 8.477737 10 7 0 -0.367735 9.397631 15.460570 11 6 0 4.583851 6.293986 1.190476 12 6 0 5.490535 7.902965 2.173900 13 6 0 4.934245 7.174465 4.540279 14 6 0 3.530657 6.931663 5.060429 15 6 0 2.415901 8.011408 4.920371 16 6 0 1.057798 7.521392 4.582097 17 6 0 0.114239 8.377790 4.147376 18 6 0 0.348411 9.808789 4.259095 19 6 0 1.637507 10.186843 4.203005 20 6 0 2.661780 9.350706 4.358438 21 6 0 3.062548 7.583973 6.292785 22 6 0 2.279391 6.924846 7.358513 23 6 0 0.980495 5.534070 8.859929 24 6 0 1.311173 6.769200 9.346576 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332478 6.522203 11.641503 27 6 0 -0.010110 7.052468 12.875028 28 6 0 0.268348 8.396463 13.151359 29 6 0 0.890041 9.200418 12.190005 30 6 0 1.226946 8.659696 10.958140 31 6 0 -0.083997 8.951150 14.430562 32 1 0 4.227307 5.638181 0.409541 33 1 0 6.007569 8.813859 2.438677 34 1 0 0.825960 6.470191 4.700495 35 1 0 -0.477031 10.446118 4.570772 36 1 0 3.689886 8.376071 6.689435 37 1 0 0.405170 4.750912 9.331415 38 1 0 0.122591 5.476846 11.442800 39 1 0 -0.487293 6.433501 13.626294 40 1 0 1.103941 10.240047 12.411320 41 1 0 1.708163 9.272579 10.205384 42 1 0 5.317382 8.152114 4.821926 43 1 0 5.576961 6.395812 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195607 0.000000 5 H 3.701986 5.067643 4.278316 0.977931 0.000000 6 N 7.610767 7.028012 3.892607 4.851445 4.161978 7 N 5.593669 5.966557 3.876390 2.772021 1.974456 8 N 5.646379 6.180022 2.862188 2.969949 2.553726 9 N 2.567174 5.635020 5.382723 4.192954 5.145284 10 N 9.353319 11.743329 12.354618 11.737281 12.702327 11 C 6.847363 6.495176 4.322609 4.049416 3.206577 12 C 6.915330 6.811089 2.892419 4.277677 3.810843 13 C 4.690871 6.139952 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529949 2.338313 3.595452 2.806035 3.125341 17 C 4.630912 1.341323 3.983326 4.131399 4.341505 18 C 5.560856 2.407732 3.567461 5.047875 5.299875 19 C 5.762684 3.569359 2.346562 4.838796 5.070187 20 C 5.092034 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000964 4.696147 2.898166 3.850846 23 C 1.714327 5.957932 7.077762 4.493882 5.399867 24 C 2.543477 6.139351 6.694452 4.927458 5.886307 25 C 3.989182 7.168931 7.759412 6.383226 7.345736 26 C 4.701613 8.069832 9.094847 7.342854 8.292087 27 C 6.077725 9.154688 10.147701 8.678324 9.634427 28 C 6.764318 9.432976 10.042275 9.152674 10.117327 29 C 6.301565 8.686997 8.859003 8.413570 9.368923 30 C 4.985121 7.535816 7.637071 7.028447 7.982465 31 C 8.197997 10.696645 11.307999 10.583765 11.548715 32 H 7.359639 6.751399 5.281400 4.629674 3.694523 33 H 7.416770 7.309828 2.677517 4.962925 4.650996 34 H 2.934857 2.588973 4.471176 2.437634 2.760693 35 H 6.167513 2.684422 4.499447 6.011996 6.316094 36 H 3.746198 5.607771 3.092457 3.329521 4.066193 37 H 2.445132 6.539953 8.106525 5.261957 6.109950 38 H 4.422997 8.097108 9.421678 7.191095 8.108103 39 H 6.776183 9.930898 11.161862 9.469984 10.413545 40 H 7.129302 9.154560 9.010587 9.037038 9.975301 41 H 4.921203 7.096659 6.714318 6.584922 7.511489 42 H 5.274713 6.512138 2.259935 3.356486 3.552072 43 H 4.719455 6.961880 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617657 6.142444 0.000000 10 N 15.687055 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420324 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488261 2.868859 2.438501 3.775515 11.377231 15 C 4.922482 3.706758 3.268941 3.606736 10.989360 16 C 5.563655 4.201032 4.199689 4.019388 11.130749 17 C 6.142137 5.139997 5.125375 4.814801 11.369289 18 C 6.390271 5.798593 5.483518 5.080220 11.231872 19 C 5.600099 5.264716 4.682391 5.041999 11.461963 20 C 4.699390 4.181921 3.470504 4.539575 11.508148 21 C 5.779416 4.328930 3.756697 2.409662 9.955123 22 C 7.087364 5.392623 5.042708 1.300336 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303935 7.563775 7.249462 1.377726 6.863549 25 C 10.631862 8.976232 8.576400 2.459623 5.388564 26 C 11.808857 10.034547 9.739286 3.741035 4.831527 27 C 13.044151 11.337001 10.975070 4.879659 3.508948 28 C 13.218379 11.684899 11.179536 5.072718 2.596034 29 C 12.188295 10.800517 10.192092 4.226245 3.509628 30 C 10.859835 9.426206 8.851237 2.840474 4.833159 31 C 14.580457 13.093828 12.552300 6.477351 1.157915 32 H 2.151289 2.100886 3.128822 8.572264 16.179659 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895700 4.210879 4.476898 4.112627 11.214902 35 H 7.432492 6.882903 6.562957 5.482151 10.940702 36 H 6.022578 4.875166 4.031635 2.566611 9.718059 37 H 10.053614 8.029475 8.069644 3.351218 7.730195 38 H 11.847453 9.944728 9.784549 4.095367 5.635198 39 H 13.955351 12.176185 11.878803 5.845188 3.487826 40 H 12.509891 11.279382 10.571327 4.860799 3.489042 41 H 10.082468 8.799906 8.125103 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126525 43 H 4.146897 2.792817 2.085987 5.114033 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643454 4.124105 2.680859 1.558252 0.000000 16 C 5.044072 5.059068 3.892165 2.586815 1.482898 17 C 5.750037 5.746705 4.983454 3.820583 2.455484 18 C 6.301524 5.866996 5.296093 4.364250 2.818222 19 C 5.736778 4.917235 4.478467 3.862046 2.419303 20 C 4.803528 3.856167 3.151696 2.664490 1.473072 21 C 5.478320 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176438 3.879820 2.616659 2.672787 23 C 8.507770 8.405660 6.081317 4.784641 4.870084 24 C 8.801035 8.378531 6.032527 4.829447 4.728086 25 C 10.201203 9.648699 7.309958 6.184377 5.971433 26 C 11.284956 10.869571 8.486995 7.328474 7.192496 27 C 12.578097 12.062114 9.691727 8.580185 8.371479 28 C 12.888239 12.166322 9.869883 8.845985 8.515246 29 C 11.961656 11.098211 8.886978 7.934163 7.522604 30 C 10.595879 9.793555 7.559029 6.563244 6.187774 31 C 14.288079 13.505550 11.231967 10.244191 9.878074 32 H 1.080307 3.136551 4.463511 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145195 5.494979 4.171292 2.767290 2.225221 35 H 7.367437 6.915524 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758833 2.182964 2.210341 37 H 9.279943 9.328795 7.024323 5.724130 5.842190 38 H 11.210740 10.982412 8.583631 7.380112 7.363787 39 H 13.430768 13.001964 10.606496 9.474498 9.311897 40 H 12.393084 11.380200 9.274822 8.418430 7.924796 41 H 9.920190 8.982590 6.848584 5.939018 5.479307 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629443 2.650218 22 C 3.091382 4.136463 4.653193 4.583653 3.877044 23 C 4.717549 5.571831 6.311928 6.615656 6.136518 24 C 4.830140 5.572422 6.004039 6.184101 5.776663 25 C 6.089672 6.658311 6.901697 7.105787 6.845833 26 C 7.166567 7.723521 8.080956 8.394280 8.152859 27 C 8.374546 8.828581 9.053184 9.367119 9.217005 28 C 8.649927 9.005321 9.004079 9.227843 9.162672 29 C 7.792787 8.121728 7.972629 8.082321 8.030883 30 C 6.479064 6.906815 6.853426 6.937766 6.789132 31 C 10.016994 10.301066 10.216715 10.444780 10.447326 32 H 5.567989 6.196305 6.874509 6.464346 5.641588 33 H 5.546616 6.151515 6.027427 4.908705 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373179 3.697769 2.727721 37 H 5.536922 6.333494 7.163363 7.574206 7.140090 38 H 7.219697 7.851035 8.391802 8.768904 8.464186 39 H 9.239497 9.694946 9.991766 10.363432 10.213711 40 H 8.287940 8.528792 8.198512 8.225811 8.250255 41 H 5.925453 6.327773 6.123300 6.072020 5.924716 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705640 4.230649 32 H 6.305183 7.330628 9.053270 9.468561 10.898859 33 H 5.003990 6.455422 8.789822 8.599758 9.773833 34 H 2.962807 3.063370 4.266274 4.680909 6.028107 35 H 4.866809 5.269604 6.682026 6.286948 6.999424 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199567 7.344290 43 H 3.083854 4.111743 6.089260 6.130082 7.404835 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920913 13.241763 13.624809 12.751714 11.375618 33 H 11.052165 12.175072 12.160363 11.019388 9.770331 34 H 6.958723 8.237782 8.685537 7.971888 6.641750 35 H 8.126971 8.983070 8.853426 7.840496 6.847870 36 H 6.263544 7.328264 7.311894 6.226953 4.936432 37 H 2.911917 4.245798 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385940 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603053 9.718223 9.743301 8.659612 7.392052 43 H 8.494838 9.710473 9.964004 9.061189 7.747566 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082529 5.538384 6.120268 0.000000 35 H 9.980224 7.909672 7.018557 4.186002 0.000000 36 H 8.631220 6.871823 4.861302 3.973706 5.112439 37 H 6.624393 9.746581 9.767510 4.957661 7.475117 38 H 4.586960 11.773170 11.262453 6.851287 8.501646 39 H 2.673584 14.054983 13.153406 9.021965 9.904730 40 H 2.673909 13.227823 11.204160 8.587544 8.001009 41 H 4.600792 10.747720 8.889154 6.239829 6.156389 42 H 11.051663 5.193964 2.567905 4.797550 6.237048 43 H 11.325486 4.806536 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250505 0.000000 39 H 8.327209 4.698252 2.460649 0.000000 40 H 6.549922 6.332827 4.958746 4.300927 0.000000 41 H 4.134349 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830566 10.684792 8.928128 43 H 3.236236 6.968635 8.521771 10.577345 9.503018 41 42 43 41 H 0.000000 42 H 6.577502 0.000000 43 H 7.124382 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7324979157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2171 405. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000176 -0.000000918 2 9 -0.000000239 0.000001126 0.000000378 3 9 -0.000000326 0.000001409 0.000000759 4 8 -0.000000031 0.000000927 -0.000000894 5 1 -0.000000080 0.000001317 -0.000001034 6 7 -0.000000426 0.000002720 -0.000000266 7 7 -0.000000227 0.000002044 -0.000000831 8 7 -0.000000208 0.000001792 -0.000000401 9 7 0.000000123 -0.000000683 -0.000000038 10 7 0.000000486 -0.000003799 0.000000960 11 6 -0.000000333 0.000002580 -0.000000741 12 6 -0.000000343 0.000002219 -0.000000095 13 6 -0.000000144 0.000001175 -0.000000367 14 6 -0.000000083 0.000000868 -0.000000371 15 6 -0.000000169 0.000000863 0.000000155 16 6 -0.000000155 0.000000929 0.000000049 17 6 -0.000000236 0.000001083 0.000000482 18 6 -0.000000324 0.000000993 0.000001073 19 6 -0.000000316 0.000001146 0.000001151 20 6 -0.000000292 0.000001109 0.000000718 21 6 -0.000000046 0.000000316 -0.000000059 22 6 0.000000073 -0.000000181 -0.000000302 23 6 0.000000252 -0.000000912 -0.000000803 24 6 0.000000208 -0.000001104 -0.000000290 25 6 0.000000282 -0.000001674 -0.000000028 26 6 0.000000385 -0.000002125 -0.000000288 27 6 0.000000473 -0.000002580 -0.000000052 28 6 0.000000378 -0.000002770 0.000000510 29 6 0.000000220 -0.000002384 0.000000855 30 6 0.000000213 -0.000001762 0.000000549 31 6 0.000000491 -0.000003406 0.000000588 32 1 -0.000000347 0.000002898 -0.000000986 33 1 -0.000000380 0.000002133 0.000000258 34 1 -0.000000089 0.000000871 -0.000000383 35 1 -0.000000330 0.000000854 0.000001404 36 1 -0.000000061 0.000000182 0.000000227 37 1 0.000000329 -0.000001143 -0.000001086 38 1 0.000000439 -0.000002071 -0.000000766 39 1 0.000000545 -0.000003022 -0.000000325 40 1 0.000000227 -0.000002430 0.000001197 41 1 0.000000136 -0.000001432 0.000000741 42 1 -0.000000177 0.000001072 0.000000020 43 1 -0.000000066 0.000001027 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000018 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= -2.32D-11 DEPred=-5.13D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.48597696D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91083 0.08917 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 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 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D55 -2.46939 -0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 0.00000 0.00000 0.00000 3.00202 D77 1.19188 0.00000 0.00000 0.00000 0.00000 1.19189 D78 -1.96273 0.00000 0.00000 0.00000 0.00000 -1.96273 D79 -2.74184 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D84 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01768 0.00000 0.00000 -0.00000 0.00000 -3.01768 D86 0.12481 0.00000 0.00000 -0.00000 0.00000 0.12481 D87 0.13202 0.00000 0.00000 -0.00000 0.00000 0.13202 D88 -3.00868 0.00000 0.00000 -0.00000 0.00000 -3.00868 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01696 0.00000 0.00000 0.00000 0.00000 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.486862D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612475 5.315366 7.281421 2 9 0 -1.115667 7.945812 3.831356 3 9 0 3.888867 9.618384 3.864489 4 8 0 3.105086 5.629126 4.901134 5 1 0 3.257139 5.388173 3.965629 6 7 0 5.277066 7.434514 0.956568 7 7 0 4.369506 6.034438 2.467811 8 7 0 4.958079 7.079222 3.088887 9 7 0 2.047206 7.544765 8.477737 10 7 0 -0.367740 9.397635 15.460566 11 6 0 4.583844 6.293990 1.190474 12 6 0 5.490534 7.902966 2.173899 13 6 0 4.934246 7.174463 4.540278 14 6 0 3.530658 6.931661 5.060430 15 6 0 2.415902 8.011408 4.920372 16 6 0 1.057800 7.521391 4.582099 17 6 0 0.114242 8.377789 4.147376 18 6 0 0.348413 9.808788 4.259095 19 6 0 1.637509 10.186843 4.203006 20 6 0 2.661782 9.350705 4.358441 21 6 0 3.062551 7.583971 6.292786 22 6 0 2.279393 6.924844 7.358515 23 6 0 0.980498 5.534068 8.859931 24 6 0 1.311174 6.769198 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332479 6.522203 11.641504 27 6 0 -0.010110 7.052469 12.875028 28 6 0 0.268345 8.396465 13.151358 29 6 0 0.890039 9.200419 12.190003 30 6 0 1.226945 8.659696 10.958139 31 6 0 -0.084001 8.951153 14.430560 32 1 0 4.227299 5.638188 0.409538 33 1 0 6.007570 8.813859 2.438678 34 1 0 0.825961 6.470191 4.700497 35 1 0 -0.477029 10.446118 4.570770 36 1 0 3.689889 8.376069 6.689436 37 1 0 0.405173 4.750910 9.331417 38 1 0 0.122593 5.476845 11.442801 39 1 0 -0.487293 6.433502 13.626294 40 1 0 1.103937 10.240048 12.411318 41 1 0 1.708162 9.272579 10.205383 42 1 0 5.317385 8.152111 4.821926 43 1 0 5.576962 6.395809 4.960056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067640 4.278317 0.977931 0.000000 6 N 7.610767 7.028006 3.892606 4.851446 4.161978 7 N 5.593669 5.966551 3.876389 2.772021 1.974456 8 N 5.646379 6.180018 2.862188 2.969949 2.553726 9 N 2.567174 5.635021 5.382720 4.192955 5.145284 10 N 9.353319 11.743326 12.354613 11.737282 12.702327 11 C 6.847363 6.495168 4.322608 4.049416 3.206577 12 C 6.915330 6.811086 2.892419 4.277677 3.810844 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696246 2.422166 2.480042 2.915574 16 C 3.529951 2.338312 3.595453 2.806035 3.125340 17 C 4.630915 1.341323 3.983327 4.131398 4.341502 18 C 5.560859 2.407732 3.567461 5.047874 5.299872 19 C 5.762686 3.569359 2.346562 4.838796 5.070186 20 C 5.092035 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000965 4.696145 2.898167 3.850846 23 C 1.714327 5.957934 7.077760 4.493882 5.399867 24 C 2.543478 6.139351 6.694449 4.927458 5.886307 25 C 3.989182 7.168931 7.759408 6.383226 7.345736 26 C 4.701613 8.069832 9.094844 7.342855 8.292087 27 C 6.077725 9.154688 10.147697 8.678325 9.634427 28 C 6.764318 9.432974 10.042270 9.152674 10.117327 29 C 6.301565 8.686994 8.858998 8.413571 9.368923 30 C 4.985121 7.535814 7.637067 7.028448 7.982465 31 C 8.197997 10.696642 11.307994 10.583765 11.548715 32 H 7.359640 6.751389 5.281399 4.629674 3.694523 33 H 7.416770 7.309826 2.677518 4.962925 4.650997 34 H 2.934858 2.588973 4.471177 2.437633 2.760692 35 H 6.167517 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607772 3.092453 3.329521 4.066193 37 H 2.445132 6.539956 8.106524 5.261958 6.109951 38 H 4.422997 8.097109 9.421676 7.191096 8.108103 39 H 6.776183 9.930898 11.161859 9.469985 10.413546 40 H 7.129302 9.154556 9.010582 9.037038 9.975301 41 H 4.921203 7.096657 6.714313 6.584922 7.511489 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142444 0.000000 10 N 15.687053 14.232508 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431812 1.454707 4.896500 12.341242 14 C 4.488260 2.868858 2.438500 3.775515 11.377231 15 C 4.922480 3.706756 3.268940 3.606735 10.989357 16 C 5.563652 4.201029 4.199687 4.019387 11.130746 17 C 6.142132 5.139991 5.125372 4.814801 11.369286 18 C 6.390264 5.798587 5.483515 5.080221 11.231870 19 C 5.600094 5.264711 4.682388 5.041999 11.461960 20 C 4.699387 4.181918 3.470502 4.539573 11.508145 21 C 5.779415 4.328929 3.756696 2.409662 9.955123 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194310 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563775 7.249463 1.377726 6.863548 25 C 10.631861 8.976232 8.576400 2.459623 5.388563 26 C 11.808857 10.034547 9.739286 3.741035 4.831527 27 C 13.044151 11.337001 10.975070 4.879659 3.508947 28 C 13.218378 11.684899 11.179537 5.072718 2.596034 29 C 12.188293 10.800516 10.192092 4.226245 3.509628 30 C 10.859833 9.426205 8.851237 2.840474 4.833159 31 C 14.580455 13.093827 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895699 4.210877 4.476897 4.112626 11.214898 35 H 7.432485 6.882896 6.562954 5.482153 10.940700 36 H 6.022577 4.875166 4.031634 2.566611 9.718059 37 H 10.053615 8.029475 8.069645 3.351218 7.730195 38 H 11.847453 9.944729 9.784549 4.095367 5.635198 39 H 13.955350 12.176185 11.878803 5.845188 3.487826 40 H 12.509889 11.279381 10.571327 4.860799 3.489042 41 H 10.082466 8.799905 8.125102 2.466790 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126527 43 H 4.146898 2.792817 2.085987 5.114035 12.434273 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643451 4.124104 2.680859 1.558252 0.000000 16 C 5.044068 5.059066 3.892164 2.586815 1.482898 17 C 5.750029 5.746702 4.983453 3.820583 2.455484 18 C 6.301517 5.866992 5.296093 4.364250 2.818222 19 C 5.736771 4.917232 4.478467 3.862046 2.419304 20 C 4.803524 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176438 3.879821 2.616659 2.672787 23 C 8.507770 8.405660 6.081317 4.784641 4.870084 24 C 8.801034 8.378531 6.032528 4.829447 4.728086 25 C 10.201202 9.648699 7.309959 6.184377 5.971431 26 C 11.284955 10.869571 8.486997 7.328475 7.192495 27 C 12.578096 12.062113 9.691728 8.580185 8.371478 28 C 12.888238 12.166322 9.869884 8.845985 8.515244 29 C 11.961654 11.098210 8.886980 7.934163 7.522602 30 C 10.595878 9.793554 7.559031 6.563244 6.187772 31 C 14.288078 13.505549 11.231968 10.244191 9.878072 32 H 1.080307 3.136551 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145192 5.494978 4.171292 2.767290 2.225221 35 H 7.367429 6.915520 6.323492 5.352825 3.797247 36 H 5.947503 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328795 7.024324 5.724130 5.842190 38 H 11.210740 10.982413 8.583632 7.380112 7.363786 39 H 13.430768 13.001964 10.606498 9.474499 9.311895 40 H 12.393081 11.380199 9.274823 8.418430 7.924794 41 H 9.920188 8.982589 6.848585 5.939018 5.479305 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091382 4.136465 4.653195 4.583654 3.877044 23 C 4.717550 5.571833 6.311930 6.615658 6.136517 24 C 4.830139 5.572423 6.004040 6.184101 5.776662 25 C 6.089671 6.658310 6.901697 7.105786 6.845831 26 C 7.166566 7.723521 8.080957 8.394280 8.152857 27 C 8.374544 8.828580 9.053184 9.367118 9.217003 28 C 8.649924 9.005319 9.004077 9.227841 9.162669 29 C 7.792784 8.121725 7.972627 8.082318 8.030880 30 C 6.479062 6.906813 6.853425 6.937764 6.789129 31 C 10.016991 10.301063 10.216713 10.444778 10.447322 32 H 5.567983 6.196297 6.874500 6.464339 5.641583 33 H 5.546616 6.151514 6.027425 4.908704 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536923 6.333496 7.163366 7.574207 7.140090 38 H 7.219696 7.851036 8.391803 8.768904 8.464185 39 H 9.239496 9.694946 9.991766 10.363431 10.213709 40 H 8.287937 8.528788 8.198509 8.225807 8.250251 41 H 5.925449 6.327770 6.123298 6.072018 5.924713 42 H 4.312701 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489212 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330627 9.053270 9.468560 10.898857 33 H 5.003990 6.455422 8.789822 8.599758 9.773833 34 H 2.962807 3.063369 4.266274 4.680907 6.028104 35 H 4.866811 5.269607 6.682029 6.286950 6.999425 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067703 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199568 7.344291 43 H 3.083855 4.111744 6.089261 6.130084 7.404838 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624807 12.751712 11.375615 33 H 11.052165 12.175072 12.160363 11.019388 9.770331 34 H 6.958721 8.237779 8.685534 7.971885 6.641747 35 H 8.126973 8.983071 8.853425 7.840494 6.847870 36 H 6.263544 7.328264 7.311895 6.226953 4.936432 37 H 2.911917 4.245799 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603054 9.718224 9.743302 8.659614 7.392054 43 H 8.494841 9.710477 9.964008 9.061193 7.747570 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082525 5.538380 6.120268 0.000000 35 H 9.980223 7.909661 7.018555 4.186002 0.000000 36 H 8.631220 6.871821 4.861302 3.973705 5.112441 37 H 6.624393 9.746581 9.767510 4.957661 7.475121 38 H 4.586959 11.773170 11.262453 6.851286 8.501648 39 H 2.673584 14.054982 13.153406 9.021963 9.904731 40 H 2.673909 13.227820 11.204159 8.587540 8.001007 41 H 4.600792 10.747717 8.889153 6.239826 6.156388 42 H 11.051664 5.193964 2.567905 4.797551 6.237049 43 H 11.325490 4.806537 3.519906 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250505 0.000000 39 H 8.327209 4.698252 2.460649 0.000000 40 H 6.549923 6.332827 4.958746 4.300927 0.000000 41 H 4.134350 4.786134 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830566 10.684793 8.928129 43 H 3.236237 6.968636 8.521773 10.577348 9.503022 41 42 43 41 H 0.000000 42 H 6.577503 0.000000 43 H 7.124386 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326444318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3297 2696. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000168 -0.000000170 -0.000000921 2 9 -0.000000228 0.000001135 0.000000390 3 9 -0.000000320 0.000001406 0.000000724 4 8 -0.000000046 0.000000920 -0.000000883 5 1 -0.000000071 0.000001319 -0.000001042 6 7 -0.000000412 0.000002691 -0.000000226 7 7 -0.000000231 0.000002032 -0.000000834 8 7 -0.000000219 0.000001812 -0.000000392 9 7 0.000000133 -0.000000678 -0.000000036 10 7 0.000000501 -0.000003812 0.000000962 11 6 -0.000000294 0.000002565 -0.000000770 12 6 -0.000000379 0.000002254 -0.000000124 13 6 -0.000000131 0.000001168 -0.000000374 14 6 -0.000000092 0.000000866 -0.000000374 15 6 -0.000000164 0.000000845 0.000000186 16 6 -0.000000165 0.000000939 0.000000035 17 6 -0.000000246 0.000001038 0.000000471 18 6 -0.000000300 0.000001064 0.000001079 19 6 -0.000000338 0.000001066 0.000001159 20 6 -0.000000290 0.000001168 0.000000714 21 6 -0.000000058 0.000000333 -0.000000059 22 6 0.000000059 -0.000000178 -0.000000299 23 6 0.000000234 -0.000000908 -0.000000799 24 6 0.000000215 -0.000001115 -0.000000291 25 6 0.000000279 -0.000001680 -0.000000036 26 6 0.000000364 -0.000002135 -0.000000295 27 6 0.000000457 -0.000002627 -0.000000080 28 6 0.000000384 -0.000002774 0.000000520 29 6 0.000000263 -0.000002375 0.000000816 30 6 0.000000233 -0.000001751 0.000000535 31 6 0.000000457 -0.000003363 0.000000656 32 1 -0.000000335 0.000002891 -0.000000979 33 1 -0.000000384 0.000002133 0.000000257 34 1 -0.000000088 0.000000856 -0.000000385 35 1 -0.000000332 0.000000853 0.000001417 36 1 -0.000000056 0.000000187 0.000000230 37 1 0.000000331 -0.000001140 -0.000001087 38 1 0.000000427 -0.000002063 -0.000000774 39 1 0.000000532 -0.000003028 -0.000000324 40 1 0.000000245 -0.000002417 0.000001202 41 1 0.000000142 -0.000001440 0.000000749 42 1 -0.000000171 0.000001080 0.000000025 43 1 -0.000000072 0.000001031 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003812 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.35921512D-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= 8.90542874D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64576 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 -0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 -0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12687 0.00000 0.00000 0.00001 0.00001 3.12688 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0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06660 0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 -0.00000 0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 0.00000 0.00000 -0.00000 -0.00000 -0.83869 D53 0.07751 0.00000 0.00000 0.00001 0.00001 0.07752 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00001 0.00001 1.24707 D58 -2.03916 0.00000 0.00000 0.00001 0.00001 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 0.00000 -0.00000 -0.00000 2.73690 D74 -0.25400 0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D76 3.00202 -0.00000 0.00000 0.00000 0.00000 3.00202 D77 1.19189 -0.00000 0.00000 -0.00000 -0.00000 1.19188 D78 -1.96273 -0.00000 0.00000 -0.00000 -0.00000 -1.96273 D79 -2.74184 -0.00000 0.00000 -0.00000 -0.00000 -2.74184 D80 0.38673 -0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00001 -0.00001 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01768 -0.00000 0.00000 -0.00006 -0.00006 -3.01774 D86 0.12481 -0.00000 0.00000 -0.00005 -0.00005 0.12475 D87 0.13202 -0.00000 0.00000 -0.00006 -0.00006 0.13196 D88 -3.00868 -0.00000 0.00000 -0.00006 -0.00006 -3.00873 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01696 -0.00000 0.00000 -0.00001 -0.00001 0.01695 D91 0.00713 0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00001 -0.00001 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00001 0.00001 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.795648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612490 5.315364 7.281425 2 9 0 -1.115675 7.945786 3.831368 3 9 0 3.888846 9.618389 3.864475 4 8 0 3.105098 5.629129 4.901136 5 1 0 3.257155 5.388174 3.965632 6 7 0 5.277062 7.434517 0.956565 7 7 0 4.369523 6.034434 2.467814 8 7 0 4.958081 7.079230 3.088886 9 7 0 2.047207 7.544767 8.477736 10 7 0 -0.367737 9.397638 15.460566 11 6 0 4.583858 6.293984 1.190476 12 6 0 5.490523 7.902978 2.173893 13 6 0 4.934247 7.174478 4.540276 14 6 0 3.530661 6.931667 5.060429 15 6 0 2.415898 8.011405 4.920371 16 6 0 1.057798 7.521379 4.582101 17 6 0 0.114232 8.377771 4.147383 18 6 0 0.348394 9.808772 4.259101 19 6 0 1.637487 10.186835 4.203007 20 6 0 2.661766 9.350704 4.358436 21 6 0 3.062551 7.583976 6.292785 22 6 0 2.279398 6.924846 7.358515 23 6 0 0.980511 5.534065 8.859933 24 6 0 1.311179 6.769199 9.346577 25 6 0 0.950137 7.317848 10.667414 26 6 0 0.332425 6.522221 11.641482 27 6 0 -0.010164 7.052487 12.875005 28 6 0 0.268348 8.396467 13.151357 29 6 0 0.890095 9.200404 12.190024 30 6 0 1.227001 8.659681 10.958160 31 6 0 -0.083999 8.951156 14.430559 32 1 0 4.227322 5.638172 0.409543 33 1 0 6.007545 8.813880 2.438666 34 1 0 0.825967 6.470177 4.700500 35 1 0 -0.477051 10.446096 4.570781 36 1 0 3.689883 8.376079 6.689433 37 1 0 0.405195 4.750902 9.331422 38 1 0 0.122491 5.476876 11.442761 39 1 0 -0.487391 6.433533 13.626254 40 1 0 1.104036 10.240022 12.411355 41 1 0 1.708259 9.272551 10.205420 42 1 0 5.317377 8.152131 4.821919 43 1 0 5.576970 6.395832 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947552 5.276735 0.000000 4 O 2.827030 4.932163 4.195608 0.000000 5 H 3.701987 5.067648 4.278317 0.977931 0.000000 6 N 7.610765 7.028014 3.892607 4.851443 4.161974 7 N 5.593670 5.966569 3.876396 2.772021 1.974455 8 N 5.646378 6.180025 2.862190 2.969948 2.553724 9 N 2.567173 5.635013 5.382725 4.192955 5.145285 10 N 9.353320 11.743318 12.354616 11.737282 12.702329 11 C 6.847363 6.495186 4.322613 4.049415 3.206575 12 C 6.915328 6.811087 2.892416 4.277674 3.810840 13 C 4.690871 6.139953 2.742676 2.421592 2.516691 14 C 3.350319 4.911972 2.962614 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915576 16 C 3.529948 2.338313 3.595452 2.806035 3.125344 17 C 4.630910 1.341323 3.983326 4.131399 4.341508 18 C 5.560854 2.407732 3.567461 5.047875 5.299878 19 C 5.762682 3.569359 2.346561 4.838796 5.070189 20 C 5.092034 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862823 3.273880 2.399984 3.205474 22 C 1.743887 5.000960 4.696149 2.898167 3.850847 23 C 1.714327 5.957924 7.077763 4.493883 5.399869 24 C 2.543478 6.139341 6.694453 4.927459 5.886309 25 C 3.989182 7.168919 7.759412 6.383227 7.345738 26 C 4.701613 8.069783 9.094846 7.342859 8.292092 27 C 6.077725 9.154644 10.147699 8.678329 9.634430 28 C 6.764320 9.432965 10.042275 9.152675 10.117329 29 C 6.301566 8.687019 8.859006 8.413568 9.368922 30 C 4.985122 7.535843 7.637075 7.028444 7.982465 31 C 8.197998 10.696633 11.307998 10.583766 11.548716 32 H 7.359640 6.751414 5.281406 4.629673 3.694521 33 H 7.416767 7.309821 2.677508 4.962922 4.650993 34 H 2.934857 2.588974 4.471176 2.437633 2.760696 35 H 6.167510 2.684422 4.499447 6.011996 6.316097 36 H 3.746198 5.607770 3.092460 3.329522 4.066193 37 H 2.445132 6.539948 8.106526 5.261957 6.109951 38 H 4.422997 8.097028 9.421676 7.191105 8.108110 39 H 6.776183 9.930832 11.161859 9.469991 10.413550 40 H 7.129303 9.154606 9.010591 9.037033 9.975299 41 H 4.921204 7.096721 6.714324 6.584915 7.511486 42 H 5.274714 6.512138 2.259936 3.356486 3.552071 43 H 4.719455 6.961882 3.799334 2.588717 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617660 6.142445 0.000000 10 N 15.687053 14.232511 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420325 12 C 1.321707 2.198747 1.341367 7.191883 14.597564 13 C 3.609449 2.431812 1.454707 4.896500 12.341240 14 C 4.488259 2.868861 2.438501 3.775516 11.377230 15 C 4.922481 3.706764 3.268942 3.606735 10.989357 16 C 5.563654 4.201040 4.199690 4.019384 11.130745 17 C 6.142139 5.140008 5.125378 4.814794 11.369280 18 C 6.390274 5.798604 5.483522 5.080213 11.231860 19 C 5.600103 5.264726 4.682394 5.041994 11.461953 20 C 4.699391 4.181929 3.470506 4.539573 11.508144 21 C 5.779415 4.328933 3.756697 2.409663 9.955122 22 C 7.087363 5.392625 5.042709 1.300335 8.874979 23 C 9.194308 7.252238 7.177297 2.307994 7.766165 24 C 9.303934 7.563777 7.249464 1.377726 6.863549 25 C 10.631862 8.976235 8.576401 2.459623 5.388564 26 C 11.808860 10.034554 9.739294 3.741037 4.831527 27 C 13.044153 11.337006 10.975077 4.879661 3.508947 28 C 13.218378 11.684902 11.179537 5.072718 2.596034 29 C 12.188291 10.800516 10.192085 4.226242 3.509628 30 C 10.859831 9.426205 8.851230 2.840471 4.833159 31 C 14.580455 13.093830 12.552300 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572266 16.179661 33 H 2.152411 3.226342 2.129125 7.332482 14.510508 34 H 5.895698 4.210885 4.476898 4.112625 11.214899 35 H 7.432495 6.882914 6.562961 5.482143 10.940687 36 H 6.022579 4.875169 4.031636 2.566611 9.718057 37 H 10.053612 8.029475 8.069644 3.351218 7.730199 38 H 11.847459 9.944739 9.784565 4.095373 5.635197 39 H 13.955354 12.176193 11.878814 5.845191 3.487826 40 H 12.509885 11.279378 10.571315 4.860794 3.489042 41 H 10.082462 8.799902 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126525 43 H 4.146898 2.792814 2.085987 5.114034 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621683 1.516433 0.000000 15 C 4.643458 4.124102 2.680858 1.558252 0.000000 16 C 5.044078 5.059065 3.892165 2.586815 1.482898 17 C 5.750046 5.746703 4.983455 3.820583 2.455483 18 C 6.301535 5.866995 5.296094 4.364250 2.818222 19 C 5.736788 4.917234 4.478467 3.862045 2.419303 20 C 4.803535 3.856164 3.151697 2.664491 1.473073 21 C 5.478322 4.791876 2.596579 1.470828 1.576190 22 C 6.614622 6.176436 3.879821 2.616659 2.672787 23 C 8.507771 8.405658 6.081318 4.784641 4.870083 24 C 8.801037 8.378530 6.032529 4.829448 4.728085 25 C 10.201205 9.648698 7.309960 6.184377 5.971431 26 C 11.284959 10.869576 8.487009 7.328480 7.192486 27 C 12.578099 12.062118 9.691738 8.580189 8.371470 28 C 12.888240 12.166320 9.869883 8.845985 8.515244 29 C 11.961656 11.098203 8.886967 7.934159 7.522609 30 C 10.595880 9.793547 7.559017 6.563240 6.187781 31 C 14.288080 13.505548 11.231967 10.244190 9.878071 32 H 1.080307 3.136552 4.463511 4.877418 5.409349 33 H 3.151943 1.080351 2.873390 4.068331 4.438778 34 H 5.145198 5.494975 4.171292 2.767290 2.225221 35 H 7.367448 6.915523 6.323493 5.352824 3.797247 36 H 5.947507 4.884284 2.758834 2.182964 2.210342 37 H 9.279943 9.328792 7.024323 5.724130 5.842190 38 H 11.210745 10.982425 8.583656 7.380123 7.363772 39 H 13.430771 13.001972 10.606515 9.474505 9.311883 40 H 12.393083 11.380187 9.274802 8.418422 7.924806 41 H 9.920189 8.982576 6.848559 5.939008 5.479324 42 H 4.144652 2.665351 1.087160 2.176873 2.906558 43 H 3.899537 3.168860 1.093435 2.117681 3.550215 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731681 4.056135 3.629442 2.650219 22 C 3.091380 4.136460 4.653189 4.583650 3.877043 23 C 4.717546 5.571825 6.311921 6.615651 6.136516 24 C 4.830136 5.572415 6.004030 6.184094 5.776661 25 C 6.089667 6.658301 6.901686 7.105779 6.845829 26 C 7.166543 7.723483 8.080917 8.394253 8.152846 27 C 8.374525 8.828547 9.053147 9.367093 9.216993 28 C 8.649922 9.005312 9.004068 9.227834 9.162668 29 C 7.792800 8.121746 7.972646 8.082331 8.030889 30 C 6.479081 6.906838 6.853448 6.937779 6.789140 31 C 10.016990 10.301057 10.216703 10.444770 10.447321 32 H 5.567997 6.196318 6.874524 6.464360 5.641597 33 H 5.546609 6.151508 6.027419 4.908697 3.894603 34 H 1.082955 2.109839 3.401342 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387175 4.373177 3.697767 2.727722 37 H 5.536920 6.333490 7.163359 7.574203 7.140090 38 H 7.219657 7.850974 8.391742 8.768863 8.464167 39 H 9.239465 9.694896 9.991713 10.363395 10.213693 40 H 8.287965 8.528829 8.198550 8.225835 8.250267 41 H 5.925489 6.327825 6.123355 6.072057 5.924736 42 H 4.312700 5.251537 5.268018 4.250254 2.950197 43 H 4.672539 5.867711 6.283113 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305187 7.330630 9.053271 9.468563 10.898861 33 H 5.003987 6.455419 8.789820 8.599757 9.773831 34 H 2.962808 3.063369 4.266272 4.680906 6.028103 35 H 4.866806 5.269599 6.682018 6.286936 6.999410 36 H 1.085497 2.131483 4.486515 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212365 2.944664 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751452 4.143654 6.478290 6.199570 7.344292 43 H 3.083854 4.111743 6.089262 6.130084 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241764 13.624811 12.751718 11.375621 33 H 11.052172 12.175077 12.160360 11.019377 9.770320 34 H 6.958701 8.237763 8.685535 7.971902 6.641767 35 H 8.126922 8.983023 8.853411 7.840517 6.847896 36 H 6.263553 7.328270 7.311893 6.226943 4.936421 37 H 2.911913 4.245798 5.282118 5.310819 4.312794 38 H 1.084578 2.133418 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603069 9.718236 9.743302 8.659600 7.392039 43 H 8.494860 9.710492 9.964005 9.061171 7.747546 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082526 5.538390 6.120261 0.000000 35 H 9.980208 7.909687 7.018549 4.186002 0.000000 36 H 8.631218 6.871826 4.861301 3.973706 5.112436 37 H 6.624397 9.746580 9.767508 4.957660 7.475112 38 H 4.586959 11.773171 11.262468 6.851249 8.501571 39 H 2.673584 14.054983 13.153416 9.021936 9.904664 40 H 2.673909 13.227827 11.204142 8.587569 8.001057 41 H 4.600792 10.747725 8.889134 6.239863 6.156456 42 H 11.051663 5.193965 2.567905 4.797550 6.237046 43 H 11.325486 4.806535 3.519910 4.758669 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612548 2.250491 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549906 6.332835 4.958746 4.300927 0.000000 41 H 4.134327 4.786142 4.295675 4.958125 2.483391 42 H 2.487267 7.485554 8.830594 10.684813 8.928105 43 H 3.236235 6.968635 8.521811 10.577374 9.502987 41 42 43 41 H 0.000000 42 H 6.577473 0.000000 43 H 7.124343 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325498627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000038 -0.000029 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 921 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 744 631. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000000267 -0.000001012 2 9 -0.000000295 0.000001126 0.000000321 3 9 -0.000000528 0.000001327 0.000000858 4 8 0.000000038 0.000000786 -0.000001167 5 1 -0.000000127 0.000001374 -0.000000701 6 7 -0.000000245 0.000002956 -0.000000507 7 7 -0.000000202 0.000002020 -0.000000778 8 7 -0.000000284 0.000001829 -0.000000617 9 7 0.000000048 -0.000000632 0.000000163 10 7 0.000000455 -0.000003752 0.000001007 11 6 -0.000000493 0.000002447 -0.000000473 12 6 -0.000000299 0.000002178 0.000000084 13 6 -0.000000088 0.000001179 -0.000000373 14 6 -0.000000117 0.000000917 -0.000000378 15 6 -0.000000183 0.000001015 0.000000087 16 6 -0.000000069 0.000000993 0.000000110 17 6 -0.000000245 0.000000847 0.000000559 18 6 -0.000000468 0.000001124 0.000001092 19 6 -0.000000102 0.000001247 0.000001051 20 6 -0.000000121 0.000000938 0.000000711 21 6 -0.000000055 0.000000291 -0.000000122 22 6 0.000000164 -0.000000216 -0.000000356 23 6 0.000000306 -0.000000848 -0.000000768 24 6 0.000000198 -0.000001054 -0.000000225 25 6 0.000000295 -0.000001681 -0.000000076 26 6 0.000000479 -0.000002167 -0.000000511 27 6 0.000000371 -0.000002979 -0.000000025 28 6 0.000000408 -0.000002807 0.000000327 29 6 0.000000405 -0.000002071 0.000000518 30 6 0.000000181 -0.000001888 0.000000491 31 6 0.000000405 -0.000003294 0.000001015 32 1 -0.000000353 0.000002914 -0.000000971 33 1 -0.000000386 0.000002082 0.000000256 34 1 -0.000000089 0.000000946 -0.000000399 35 1 -0.000000364 0.000000853 0.000001408 36 1 -0.000000089 0.000000132 0.000000218 37 1 0.000000343 -0.000001113 -0.000001112 38 1 0.000000485 -0.000002008 -0.000000700 39 1 0.000000563 -0.000003037 -0.000000256 40 1 0.000000177 -0.000002397 0.000001221 41 1 0.000000066 -0.000001425 0.000000796 42 1 -0.000000199 0.000001039 0.000000009 43 1 -0.000000104 0.000001075 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 RMS 0.000001125 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 0.000000087 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= 4.09D-12 DEPred=-7.80D-12 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.22901862D-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: 0.18128 0.81872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56060 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 -0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 0.00000 -0.00000 1.55333 A2 1.87039 0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 -0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 -0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 -0.00000 0.00000 1.91110 A21 1.97916 -0.00000 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0.00000 -0.00000 3.07447 D55 -2.46939 -0.00000 -0.00000 0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 -0.00001 0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 -0.00000 0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 -0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 -0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 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0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00001 0.00000 0.00001 -3.12553 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.483606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612473 5.315369 7.281420 2 9 0 -1.115671 7.945808 3.831358 3 9 0 3.888860 9.618385 3.864480 4 8 0 3.105087 5.629128 4.901135 5 1 0 3.257143 5.388173 3.965630 6 7 0 5.277071 7.434510 0.956569 7 7 0 4.369514 6.034434 2.467814 8 7 0 4.958081 7.079222 3.088888 9 7 0 2.047204 7.544767 8.477736 10 7 0 -0.367734 9.397631 15.460570 11 6 0 4.583854 6.293983 1.190477 12 6 0 5.490534 7.902967 2.173899 13 6 0 4.934245 7.174468 4.540279 14 6 0 3.530657 6.931664 5.060429 15 6 0 2.415899 8.011408 4.920370 16 6 0 1.057798 7.521390 4.582097 17 6 0 0.114237 8.377787 4.147377 18 6 0 0.348407 9.808786 4.259095 19 6 0 1.637503 10.186842 4.203005 20 6 0 2.661777 9.350706 4.358437 21 6 0 3.062548 7.583975 6.292785 22 6 0 2.279391 6.924847 7.358513 23 6 0 0.980497 5.534070 8.859929 24 6 0 1.311173 6.769200 9.346576 25 6 0 0.950135 7.317847 10.667414 26 6 0 0.332469 6.522206 11.641499 27 6 0 -0.010118 7.052471 12.875024 28 6 0 0.268348 8.396463 13.151359 29 6 0 0.890051 9.200415 12.190009 30 6 0 1.226955 8.659693 10.958144 31 6 0 -0.083996 8.951150 14.430562 32 1 0 4.227313 5.638176 0.409542 33 1 0 6.007565 8.813863 2.438675 34 1 0 0.825960 6.470189 4.700495 35 1 0 -0.477035 10.446115 4.570773 36 1 0 3.689884 8.376074 6.689435 37 1 0 0.405173 4.750911 9.331416 38 1 0 0.122574 5.476851 11.442793 39 1 0 -0.487309 6.433506 13.626287 40 1 0 1.103958 10.240042 12.411327 41 1 0 1.708179 9.272574 10.205391 42 1 0 5.317381 8.152118 4.821924 43 1 0 5.576962 6.395817 4.960060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124930 0.000000 3 F 5.947551 5.276735 0.000000 4 O 2.827030 4.932163 4.195607 0.000000 5 H 3.701986 5.067645 4.278316 0.977931 0.000000 6 N 7.610767 7.028015 3.892607 4.851445 4.161977 7 N 5.593669 5.966562 3.876391 2.772021 1.974456 8 N 5.646378 6.180024 2.862188 2.969949 2.553725 9 N 2.567174 5.635019 5.382724 4.192954 5.145284 10 N 9.353319 11.743328 12.354619 11.737281 12.702327 11 C 6.847363 6.495181 4.322610 4.049416 3.206576 12 C 6.915330 6.811090 2.892418 4.277676 3.810843 13 C 4.690871 6.139953 2.742675 2.421592 2.516692 14 C 3.350319 4.911972 2.962612 1.379523 1.912004 15 C 3.672693 3.696247 2.422166 2.480042 2.915575 16 C 3.529949 2.338313 3.595452 2.806035 3.125342 17 C 4.630911 1.341323 3.983326 4.131399 4.341506 18 C 5.560855 2.407732 3.567461 5.047875 5.299876 19 C 5.762683 3.569358 2.346562 4.838796 5.070188 20 C 5.092034 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273878 2.399984 3.205473 22 C 1.743887 5.000963 4.696148 2.898166 3.850846 23 C 1.714327 5.957930 7.077762 4.493882 5.399867 24 C 2.543477 6.139349 6.694453 4.927458 5.886307 25 C 3.989182 7.168930 7.759413 6.383226 7.345736 26 C 4.701613 8.069824 9.094848 7.342855 8.292087 27 C 6.077725 9.154681 10.147702 8.678325 9.634427 28 C 6.764318 9.432975 10.042277 9.152673 10.117328 29 C 6.301565 8.687002 8.859006 8.413570 9.368923 30 C 4.985121 7.535822 7.637074 7.028447 7.982465 31 C 8.197997 10.696644 11.308001 10.583765 11.548715 32 H 7.359640 6.751405 5.281402 4.629674 3.694522 33 H 7.416769 7.309827 2.677515 4.962924 4.650996 34 H 2.934857 2.588973 4.471176 2.437634 2.760694 35 H 6.167512 2.684422 4.499447 6.011996 6.316095 36 H 3.746198 5.607771 3.092458 3.329522 4.066193 37 H 2.445132 6.539952 8.106526 5.261957 6.109950 38 H 4.422997 8.097094 9.421679 7.191096 8.108104 39 H 6.776183 9.930887 11.161863 9.469985 10.413545 40 H 7.129302 9.154569 9.010590 9.037037 9.975301 41 H 4.921203 7.096670 6.714321 6.584921 7.511489 42 H 5.274713 6.512138 2.259936 3.356486 3.552071 43 H 4.719454 6.961881 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186095 6.617658 6.142444 0.000000 10 N 15.687055 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488260 2.868860 2.438501 3.775515 11.377231 15 C 4.922482 3.706760 3.268942 3.606736 10.989360 16 C 5.563656 4.201036 4.199690 4.019387 11.130750 17 C 6.142140 5.140002 5.125377 4.814800 11.369288 18 C 6.390274 5.798597 5.483520 5.080219 11.231872 19 C 5.600102 5.264719 4.682392 5.041998 11.461963 20 C 4.699391 4.181923 3.470505 4.539575 11.508149 21 C 5.779416 4.328931 3.756697 2.409663 9.955123 22 C 7.087364 5.392624 5.042708 1.300336 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766163 24 C 9.303935 7.563776 7.249463 1.377726 6.863549 25 C 10.631863 8.976233 8.576400 2.459623 5.388563 26 C 11.808858 10.034548 9.739287 3.741035 4.831527 27 C 13.044152 11.337002 10.975071 4.879659 3.508947 28 C 13.218380 11.684900 11.179536 5.072718 2.596034 29 C 12.188295 10.800517 10.192091 4.226244 3.509628 30 C 10.859835 9.426207 8.851236 2.840474 4.833159 31 C 14.580457 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572265 16.179660 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895701 4.210881 4.476898 4.112628 11.214902 35 H 7.432495 6.882907 6.562959 5.482149 10.940701 36 H 6.022578 4.875167 4.031635 2.566611 9.718058 37 H 10.053614 8.029475 8.069644 3.351218 7.730195 38 H 11.847453 9.944729 9.784551 4.095368 5.635198 39 H 13.955352 12.176186 11.878804 5.845189 3.487826 40 H 12.509891 11.279382 10.571325 4.860798 3.489042 41 H 10.082468 8.799906 8.125101 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126525 43 H 4.146897 2.792816 2.085987 5.114032 12.434267 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621685 1.516433 0.000000 15 C 4.643456 4.124105 2.680859 1.558252 0.000000 16 C 5.044075 5.059068 3.892165 2.586815 1.482898 17 C 5.750041 5.746706 4.983455 3.820583 2.455484 18 C 6.301529 5.866997 5.296093 4.364250 2.818222 19 C 5.736782 4.917236 4.478467 3.862045 2.419303 20 C 4.803531 3.856167 3.151696 2.664490 1.473073 21 C 5.478321 4.791878 2.596579 1.470828 1.576190 22 C 6.614621 6.176437 3.879820 2.616659 2.672787 23 C 8.507770 8.405659 6.081317 4.784641 4.870084 24 C 8.801036 8.378531 6.032527 4.829447 4.728086 25 C 10.201204 9.648699 7.309958 6.184377 5.971433 26 C 11.284956 10.869572 8.486997 7.328475 7.192495 27 C 12.578098 12.062114 9.691728 8.580186 8.371478 28 C 12.888240 12.166322 9.869882 8.845985 8.515247 29 C 11.961657 11.098210 8.886976 7.934163 7.522606 30 C 10.595880 9.793554 7.559027 6.563244 6.187776 31 C 14.288080 13.505550 11.231966 10.244191 9.878074 32 H 1.080307 3.136552 4.463511 4.877416 5.409346 33 H 3.151943 1.080351 2.873390 4.068333 4.438784 34 H 5.145196 5.494978 4.171292 2.767290 2.225221 35 H 7.367442 6.915525 6.323492 5.352824 3.797247 36 H 5.947506 4.884284 2.758833 2.182964 2.210341 37 H 9.279943 9.328794 7.024323 5.724130 5.842190 38 H 11.210741 10.982414 8.583634 7.380114 7.363784 39 H 13.430769 13.001966 10.606499 9.474499 9.311895 40 H 12.393085 11.380198 9.274818 8.418429 7.924799 41 H 9.920191 8.982588 6.848580 5.939016 5.479311 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629442 2.650218 22 C 3.091382 4.136463 4.653192 4.583652 3.877044 23 C 4.717549 5.571829 6.311926 6.615655 6.136518 24 C 4.830139 5.572421 6.004037 6.184100 5.776663 25 C 6.089672 6.658310 6.901696 7.105786 6.845833 26 C 7.166563 7.723515 8.080950 8.394276 8.152857 27 C 8.374543 8.828576 9.053179 9.367116 9.217004 28 C 8.649927 9.005320 9.004078 9.227843 9.162672 29 C 7.792790 8.121732 7.972633 8.082324 8.030885 30 C 6.479068 6.906820 6.853431 6.937769 6.789134 31 C 10.016994 10.301065 10.216714 10.444780 10.447326 32 H 5.567993 6.196311 6.874515 6.464351 5.641591 33 H 5.546615 6.151515 6.027426 4.908704 3.894609 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373178 3.697768 2.727721 37 H 5.536922 6.333493 7.163362 7.574205 7.140090 38 H 7.219690 7.851025 8.391792 8.768897 8.464183 39 H 9.239492 9.694938 9.991758 10.363426 10.213709 40 H 8.287946 8.528799 8.198519 8.225817 8.250258 41 H 5.925460 6.327782 6.123311 6.072028 5.924721 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230649 32 H 6.305185 7.330629 9.053270 9.468562 10.898860 33 H 5.003989 6.455421 8.789821 8.599758 9.773833 34 H 2.962807 3.063370 4.266274 4.680909 6.028107 35 H 4.866808 5.269602 6.682024 6.286945 6.999422 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293330 4.840443 2.722221 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896935 4.634909 3.406481 41 H 4.471484 3.734009 4.039332 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199567 7.344290 43 H 3.083854 4.111742 6.089260 6.130081 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241764 13.624810 12.751716 11.375619 33 H 11.052166 12.175073 12.160363 11.019386 9.770330 34 H 6.958720 8.237779 8.685538 7.971892 6.641754 35 H 8.126963 8.983062 8.853424 7.840500 6.847875 36 H 6.263546 7.328265 7.311894 6.226951 4.936430 37 H 2.911916 4.245798 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603055 9.718225 9.743301 8.659610 7.392050 43 H 8.494840 9.710475 9.964003 9.061185 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082529 5.538387 6.120266 0.000000 35 H 9.980222 7.909678 7.018556 4.186002 0.000000 36 H 8.631219 6.871824 4.861302 3.973706 5.112437 37 H 6.624393 9.746581 9.767509 4.957661 7.475115 38 H 4.586959 11.773170 11.262455 6.851281 8.501633 39 H 2.673584 14.054983 13.153408 9.021961 9.904719 40 H 2.673909 13.227825 11.204157 8.587549 8.001018 41 H 4.600792 10.747722 8.889151 6.239836 6.156401 42 H 11.051663 5.193965 2.567905 4.797550 6.237047 43 H 11.325484 4.806536 3.519907 4.758668 7.294336 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612534 2.250503 0.000000 39 H 8.327210 4.698251 2.460649 0.000000 40 H 6.549920 6.332828 4.958746 4.300927 0.000000 41 H 4.134346 4.786136 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830570 10.684795 8.928124 43 H 3.236235 6.968635 8.521776 10.577348 9.503011 41 42 43 41 H 0.000000 42 H 6.577497 0.000000 43 H 7.124374 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7324521454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000036 0.000026 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 858 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000141 -0.000000205 -0.000000924 2 9 -0.000000193 0.000001123 0.000000390 3 9 -0.000000194 0.000001425 0.000000712 4 8 -0.000000023 0.000000916 -0.000000892 5 1 -0.000000074 0.000001313 -0.000001036 6 7 -0.000000439 0.000002711 -0.000000331 7 7 -0.000000206 0.000001989 -0.000000786 8 7 -0.000000278 0.000001761 -0.000000350 9 7 0.000000136 -0.000000651 -0.000000102 10 7 0.000000496 -0.000003812 0.000000903 11 6 -0.000000300 0.000002691 -0.000000721 12 6 -0.000000327 0.000002171 -0.000000166 13 6 -0.000000175 0.000001160 -0.000000369 14 6 -0.000000053 0.000000910 -0.000000369 15 6 -0.000000132 0.000000761 0.000000190 16 6 -0.000000220 0.000000937 0.000000021 17 6 -0.000000231 0.000001219 0.000000462 18 6 -0.000000265 0.000000964 0.000001120 19 6 -0.000000563 0.000001193 0.000001127 20 6 -0.000000333 0.000001096 0.000000767 21 6 -0.000000042 0.000000277 -0.000000068 22 6 0.000000060 -0.000000154 -0.000000205 23 6 0.000000260 -0.000000990 -0.000000823 24 6 0.000000240 -0.000001068 -0.000000348 25 6 0.000000261 -0.000001679 0.000000004 26 6 0.000000355 -0.000002166 -0.000000291 27 6 0.000000430 -0.000002667 -0.000000087 28 6 0.000000392 -0.000002795 0.000000438 29 6 0.000000281 -0.000002324 0.000000816 30 6 0.000000255 -0.000001745 0.000000514 31 6 0.000000435 -0.000003327 0.000000826 32 1 -0.000000344 0.000002905 -0.000000963 33 1 -0.000000373 0.000002161 0.000000270 34 1 -0.000000087 0.000000857 -0.000000381 35 1 -0.000000270 0.000000806 0.000001378 36 1 -0.000000060 0.000000185 0.000000223 37 1 0.000000335 -0.000001134 -0.000001089 38 1 0.000000425 -0.000002041 -0.000000772 39 1 0.000000513 -0.000003018 -0.000000319 40 1 0.000000252 -0.000002420 0.000001214 41 1 0.000000159 -0.000001444 0.000000748 42 1 -0.000000181 0.000001080 0.000000018 43 1 -0.000000063 0.000001030 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003812 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 0.000000139 RMS 0.000000037 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.14D-11 DEPred=-4.48D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.41984347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67842 0.32158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.757954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612485 5.315363 7.281425 2 9 0 -1.115669 7.945800 3.831363 3 9 0 3.888860 9.618386 3.864486 4 8 0 3.105092 5.629126 4.901135 5 1 0 3.257145 5.388173 3.965630 6 7 0 5.277062 7.434518 0.956566 7 7 0 4.369509 6.034439 2.467811 8 7 0 4.958079 7.079226 3.088885 9 7 0 2.047208 7.544765 8.477737 10 7 0 -0.367744 9.397638 15.460564 11 6 0 4.583844 6.293991 1.190473 12 6 0 5.490529 7.902972 2.173896 13 6 0 4.934247 7.174468 4.540276 14 6 0 3.530660 6.931663 5.060430 15 6 0 2.415901 8.011406 4.920373 16 6 0 1.057800 7.521386 4.582102 17 6 0 0.114239 8.377781 4.147381 18 6 0 0.348407 9.808781 4.259098 19 6 0 1.637501 10.186839 4.203007 20 6 0 2.661776 9.350704 4.358441 21 6 0 3.062553 7.583972 6.292786 22 6 0 2.279398 6.924843 7.358516 23 6 0 0.980507 5.534065 8.859933 24 6 0 1.311178 6.769198 9.346578 25 6 0 0.950136 7.317847 10.667414 26 6 0 0.332456 6.522211 11.641494 27 6 0 -0.010135 7.052477 12.875017 28 6 0 0.268344 8.396467 13.151356 29 6 0 0.890061 9.200413 12.190011 30 6 0 1.226968 8.659690 10.958148 31 6 0 -0.084004 8.951156 14.430558 32 1 0 4.227300 5.638187 0.409538 33 1 0 6.007562 8.813867 2.438673 34 1 0 0.825964 6.470185 4.700501 35 1 0 -0.477037 10.446108 4.570774 36 1 0 3.689889 8.376072 6.689435 37 1 0 0.405187 4.750905 9.331421 38 1 0 0.122550 5.476858 11.442784 39 1 0 -0.487337 6.433516 13.626276 40 1 0 1.103977 10.240038 12.411332 41 1 0 1.708204 9.272567 10.205398 42 1 0 5.317383 8.152118 4.821922 43 1 0 5.576966 6.395817 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067641 4.278317 0.977931 0.000000 6 N 7.610767 7.028006 3.892606 4.851445 4.161978 7 N 5.593668 5.966553 3.876390 2.772021 1.974456 8 N 5.646378 6.180019 2.862188 2.969949 2.553726 9 N 2.567174 5.635017 5.382720 4.192955 5.145284 10 N 9.353320 11.743319 12.354611 11.737282 12.702328 11 C 6.847363 6.495170 4.322609 4.049416 3.206577 12 C 6.915330 6.811085 2.892418 4.277676 3.810843 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696246 2.422166 2.480042 2.915575 16 C 3.529951 2.338312 3.595453 2.806035 3.125340 17 C 4.630916 1.341323 3.983327 4.131398 4.341503 18 C 5.560859 2.407731 3.567461 5.047874 5.299873 19 C 5.762687 3.569359 2.346561 4.838797 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000964 4.696145 2.898167 3.850846 23 C 1.714327 5.957931 7.077760 4.493882 5.399868 24 C 2.543478 6.139347 6.694449 4.927458 5.886307 25 C 3.989182 7.168925 7.759408 6.383227 7.345736 26 C 4.701613 8.069810 9.094843 7.342857 8.292089 27 C 6.077725 9.154667 10.147695 8.678327 9.634428 28 C 6.764319 9.432967 10.042269 9.152675 10.117328 29 C 6.301566 8.687002 8.858999 8.413570 9.368922 30 C 4.985121 7.535824 7.637067 7.028446 7.982465 31 C 8.197998 10.696635 11.307993 10.583766 11.548716 32 H 7.359639 6.751391 5.281400 4.629674 3.694522 33 H 7.416769 7.309825 2.677516 4.962925 4.650996 34 H 2.934859 2.588973 4.471177 2.437634 2.760693 35 H 6.167518 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607772 3.092454 3.329521 4.066193 37 H 2.445132 6.539954 8.106524 5.261957 6.109950 38 H 4.422997 8.097074 9.421674 7.191100 8.108106 39 H 6.776183 9.930867 11.161856 9.469988 10.413547 40 H 7.129302 9.154574 9.010583 9.037036 9.975300 41 H 4.921204 7.096682 6.714315 6.584919 7.511487 42 H 5.274713 6.512138 2.259935 3.356485 3.552071 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142444 0.000000 10 N 15.687053 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191883 14.597566 13 C 3.609449 2.431812 1.454707 4.896501 12.341243 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922480 3.706756 3.268941 3.606734 10.989356 16 C 5.563652 4.201030 4.199687 4.019384 11.130743 17 C 6.142132 5.139994 5.125372 4.814797 11.369280 18 C 6.390265 5.798589 5.483516 5.080217 11.231863 19 C 5.600094 5.264713 4.682389 5.041997 11.461955 20 C 4.699387 4.181919 3.470503 4.539572 11.508142 21 C 5.779415 4.328929 3.756696 2.409662 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766164 24 C 9.303934 7.563775 7.249463 1.377726 6.863549 25 C 10.631861 8.976232 8.576400 2.459623 5.388564 26 C 11.808858 10.034550 9.739290 3.741036 4.831527 27 C 13.044151 11.337003 10.975074 4.879660 3.508948 28 C 13.218378 11.684899 11.179537 5.072718 2.596034 29 C 12.188291 10.800515 10.192089 4.226243 3.509628 30 C 10.859831 9.426204 8.851234 2.840473 4.833159 31 C 14.580455 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510512 34 H 5.895698 4.210878 4.476897 4.112624 11.214895 35 H 7.432485 6.882899 6.562955 5.482149 10.940692 36 H 6.022577 4.875166 4.031634 2.566612 9.718059 37 H 10.053614 8.029475 8.069644 3.351218 7.730197 38 H 11.847455 9.944733 9.784557 4.095369 5.635198 39 H 13.955352 12.176188 11.878809 5.845190 3.487826 40 H 12.509886 11.279378 10.571322 4.860797 3.489042 41 H 10.082464 8.799902 8.125096 2.466786 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126528 43 H 4.146898 2.792817 2.085987 5.114037 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643452 4.124103 2.680859 1.558252 0.000000 16 C 5.044069 5.059066 3.892164 2.586815 1.482898 17 C 5.750031 5.746702 4.983454 3.820583 2.455483 18 C 6.301518 5.866992 5.296093 4.364250 2.818222 19 C 5.736773 4.917232 4.478467 3.862046 2.419304 20 C 4.803525 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081317 4.784641 4.870083 24 C 8.801034 8.378531 6.032529 4.829447 4.728084 25 C 10.201202 9.648699 7.309960 6.184377 5.971430 26 C 11.284956 10.869574 8.487003 7.328477 7.192490 27 C 12.578097 12.062116 9.691734 8.580187 8.371473 28 C 12.888237 12.166322 9.869885 8.845985 8.515243 29 C 11.961653 11.098208 8.886976 7.934162 7.522603 30 C 10.595877 9.793551 7.559026 6.563242 6.187775 31 C 14.288078 13.505549 11.231969 10.244191 9.878070 32 H 1.080307 3.136551 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068334 4.438784 34 H 5.145192 5.494977 4.171292 2.767290 2.225221 35 H 7.367431 6.915520 6.323492 5.352825 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328794 7.024324 5.724130 5.842190 38 H 11.210742 10.982418 8.583643 7.380117 7.363779 39 H 13.430768 13.001969 10.606507 9.474502 9.311889 40 H 12.393080 11.380194 9.274816 8.418427 7.924797 41 H 9.920186 8.982583 6.848575 5.939014 5.479311 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136463 4.653194 4.583654 3.877043 23 C 4.717548 5.571831 6.311928 6.615656 6.136517 24 C 4.830137 5.572419 6.004036 6.184099 5.776660 25 C 6.089668 6.658305 6.901692 7.105782 6.845829 26 C 7.166554 7.723503 8.080939 8.394268 8.152851 27 C 8.374534 8.828564 9.053167 9.367107 9.216997 28 C 8.649921 9.005313 9.004071 9.227837 9.162666 29 C 7.792788 8.121731 7.972633 8.082322 8.030881 30 C 6.479067 6.906822 6.853433 6.937769 6.789132 31 C 10.016988 10.301058 10.216706 10.444773 10.447320 32 H 5.567985 6.196299 6.874502 6.464341 5.641585 33 H 5.546614 6.151513 6.027424 4.908702 3.894609 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333495 7.163365 7.574207 7.140090 38 H 7.219678 7.851009 8.391777 8.768886 8.464176 39 H 9.239480 9.694922 9.991742 10.363415 10.213700 40 H 8.287946 8.528802 8.198524 8.225817 8.250255 41 H 5.925464 6.327791 6.123321 6.072033 5.924721 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305182 7.330627 9.053269 9.468560 10.898857 33 H 5.003989 6.455422 8.789822 8.599758 9.773833 34 H 2.962807 3.063368 4.266273 4.680905 6.028101 35 H 4.866811 5.269605 6.682027 6.286945 6.999419 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840445 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951784 6.156548 5.896936 4.634909 3.406481 41 H 4.471481 3.734007 4.039333 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199569 7.344292 43 H 3.083855 4.111744 6.089262 6.130086 7.404840 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920912 13.241761 13.624807 12.751712 11.375615 33 H 11.052169 12.175075 12.160363 11.019384 9.770327 34 H 6.958710 8.237769 8.685531 7.971889 6.641753 35 H 8.126951 8.983049 8.853418 7.840502 6.847880 36 H 6.263549 7.328267 7.311895 6.226950 4.936428 37 H 2.911915 4.245798 5.282116 5.310816 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718230 9.743304 8.659609 7.392048 43 H 8.494852 9.710486 9.964010 9.061187 7.747562 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082523 5.538381 6.120267 0.000000 35 H 9.980214 7.909664 7.018553 4.186002 0.000000 36 H 8.631220 6.871822 4.861302 3.973705 5.112441 37 H 6.624395 9.746580 9.767510 4.957661 7.475120 38 H 4.586959 11.773169 11.262460 6.851268 8.501616 39 H 2.673584 14.054982 13.153412 9.021949 9.904701 40 H 2.673909 13.227820 11.204153 8.587549 8.001026 41 H 4.600792 10.747718 8.889146 6.239839 6.156416 42 H 11.051666 5.193964 2.567905 4.797550 6.237048 43 H 11.325492 4.806537 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612539 2.250499 0.000000 39 H 8.327214 4.698250 2.460649 0.000000 40 H 6.549917 6.332830 4.958746 4.300927 0.000000 41 H 4.134341 4.786138 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830579 10.684803 8.928120 43 H 3.236237 6.968636 8.521791 10.577362 9.503010 41 42 43 41 H 0.000000 42 H 6.577491 0.000000 43 H 7.124370 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327124715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000018 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2259 2138. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000168 -0.000000173 -0.000000931 2 9 -0.000000250 0.000001129 0.000000377 3 9 -0.000000357 0.000001398 0.000000749 4 8 -0.000000048 0.000000908 -0.000000918 5 1 -0.000000080 0.000001325 -0.000001001 6 7 -0.000000394 0.000002712 -0.000000258 7 7 -0.000000242 0.000002049 -0.000000848 8 7 -0.000000209 0.000001815 -0.000000412 9 7 0.000000146 -0.000000672 -0.000000008 10 7 0.000000490 -0.000003798 0.000000997 11 6 -0.000000318 0.000002528 -0.000000747 12 6 -0.000000371 0.000002263 -0.000000084 13 6 -0.000000127 0.000001173 -0.000000359 14 6 -0.000000098 0.000000903 -0.000000366 15 6 -0.000000173 0.000000837 0.000000186 16 6 -0.000000131 0.000000948 0.000000053 17 6 -0.000000241 0.000001001 0.000000478 18 6 -0.000000322 0.000001100 0.000001064 19 6 -0.000000301 0.000001060 0.000001154 20 6 -0.000000256 0.000001149 0.000000712 21 6 -0.000000057 0.000000331 -0.000000087 22 6 0.000000071 -0.000000177 -0.000000325 23 6 0.000000222 -0.000000907 -0.000000807 24 6 0.000000219 -0.000001121 -0.000000282 25 6 0.000000279 -0.000001686 -0.000000037 26 6 0.000000385 -0.000002143 -0.000000282 27 6 0.000000492 -0.000002560 -0.000000026 28 6 0.000000371 -0.000002745 0.000000564 29 6 0.000000200 -0.000002393 0.000000862 30 6 0.000000202 -0.000001729 0.000000557 31 6 0.000000509 -0.000003444 0.000000471 32 1 -0.000000335 0.000002893 -0.000000977 33 1 -0.000000384 0.000002125 0.000000257 34 1 -0.000000090 0.000000868 -0.000000387 35 1 -0.000000337 0.000000853 0.000001420 36 1 -0.000000064 0.000000176 0.000000231 37 1 0.000000327 -0.000001136 -0.000001088 38 1 0.000000456 -0.000002072 -0.000000759 39 1 0.000000570 -0.000003033 -0.000000326 40 1 0.000000212 -0.000002428 0.000001181 41 1 0.000000112 -0.000001428 0.000000735 42 1 -0.000000174 0.000001066 0.000000022 43 1 -0.000000074 0.000001036 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 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 0.000000248 RMS 0.000000036 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= 9.09D-13 DEPred=-6.76D-12 R=-1.35D-01 Trust test=-1.35D-01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.82024396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46628 0.53372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 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0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 0.00000 -3.12553 D93 3.13508 0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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=-4.475651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612478 5.315366 7.281422 2 9 0 -1.115670 7.945804 3.831359 3 9 0 3.888860 9.618386 3.864484 4 8 0 3.105089 5.629127 4.901135 5 1 0 3.257144 5.388173 3.965630 6 7 0 5.277066 7.434514 0.956568 7 7 0 4.369512 6.034436 2.467812 8 7 0 4.958080 7.079224 3.088887 9 7 0 2.047206 7.544766 8.477737 10 7 0 -0.367738 9.397635 15.460567 11 6 0 4.583850 6.293987 1.190475 12 6 0 5.490531 7.902970 2.173898 13 6 0 4.934246 7.174468 4.540277 14 6 0 3.530659 6.931663 5.060429 15 6 0 2.415900 8.011407 4.920371 16 6 0 1.057799 7.521388 4.582099 17 6 0 0.114238 8.377784 4.147378 18 6 0 0.348407 9.808783 4.259097 19 6 0 1.637502 10.186841 4.203007 20 6 0 2.661777 9.350705 4.358439 21 6 0 3.062550 7.583973 6.292785 22 6 0 2.279394 6.924845 7.358514 23 6 0 0.980501 5.534067 8.859931 24 6 0 1.311175 6.769199 9.346577 25 6 0 0.950136 7.317847 10.667414 26 6 0 0.332463 6.522209 11.641497 27 6 0 -0.010126 7.052474 12.875021 28 6 0 0.268347 8.396465 13.151358 29 6 0 0.890056 9.200414 12.190010 30 6 0 1.226962 8.659691 10.958146 31 6 0 -0.083999 8.951153 14.430560 32 1 0 4.227308 5.638181 0.409540 33 1 0 6.007562 8.813865 2.438674 34 1 0 0.825962 6.470187 4.700497 35 1 0 -0.477036 10.446111 4.570774 36 1 0 3.689886 8.376072 6.689435 37 1 0 0.405179 4.750908 9.331418 38 1 0 0.122562 5.476854 11.442789 39 1 0 -0.487322 6.433511 13.626282 40 1 0 1.103967 10.240040 12.411329 41 1 0 1.708191 9.272571 10.205394 42 1 0 5.317382 8.152118 4.821924 43 1 0 5.576964 6.395817 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067644 4.278317 0.977931 0.000000 6 N 7.610767 7.028010 3.892607 4.851445 4.161977 7 N 5.593669 5.966558 3.876392 2.772021 1.974456 8 N 5.646379 6.180021 2.862189 2.969949 2.553726 9 N 2.567174 5.635019 5.382722 4.192955 5.145284 10 N 9.353320 11.743325 12.354614 11.737282 12.702328 11 C 6.847363 6.495175 4.322610 4.049416 3.206577 12 C 6.915330 6.811087 2.892418 4.277676 3.810843 13 C 4.690871 6.139952 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529950 2.338312 3.595452 2.806035 3.125342 17 C 4.630913 1.341323 3.983326 4.131399 4.341505 18 C 5.560857 2.407732 3.567461 5.047875 5.299875 19 C 5.762685 3.569359 2.346562 4.838796 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000964 4.696146 2.898167 3.850847 23 C 1.714327 5.957931 7.077761 4.493882 5.399868 24 C 2.543478 6.139349 6.694450 4.927458 5.886307 25 C 3.989182 7.168928 7.759410 6.383226 7.345737 26 C 4.701613 8.069818 9.094845 7.342856 8.292089 27 C 6.077725 9.154676 10.147698 8.678326 9.634428 28 C 6.764319 9.432972 10.042272 9.152674 10.117328 29 C 6.301565 8.687003 8.859001 8.413570 9.368923 30 C 4.985121 7.535824 7.637070 7.028447 7.982465 31 C 8.197997 10.696641 11.307996 10.583765 11.548715 32 H 7.359640 6.751399 5.281402 4.629674 3.694522 33 H 7.416769 7.309824 2.677515 4.962924 4.650996 34 H 2.934858 2.588973 4.471176 2.437634 2.760694 35 H 6.167514 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092456 3.329521 4.066193 37 H 2.445132 6.539954 8.106525 5.261958 6.109951 38 H 4.422997 8.097086 9.421676 7.191098 8.108105 39 H 6.776183 9.930879 11.161859 9.469987 10.413547 40 H 7.129302 9.154572 9.010585 9.037036 9.975301 41 H 4.921203 7.096676 6.714317 6.584920 7.511488 42 H 5.274714 6.512138 2.259935 3.356486 3.552071 43 H 4.719455 6.961880 3.799333 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617658 6.142444 0.000000 10 N 15.687053 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896499 12.341241 14 C 4.488260 2.868859 2.438500 3.775515 11.377230 15 C 4.922481 3.706759 3.268941 3.606735 10.989358 16 C 5.563654 4.201033 4.199688 4.019386 11.130747 17 C 6.142135 5.139998 5.125375 4.814799 11.369285 18 C 6.390269 5.798594 5.483518 5.080218 11.231867 19 C 5.600098 5.264717 4.682391 5.041997 11.461959 20 C 4.699389 4.181922 3.470504 4.539573 11.508145 21 C 5.779415 4.328930 3.756697 2.409662 9.955122 22 C 7.087364 5.392623 5.042708 1.300335 8.874979 23 C 9.194309 7.252237 7.177297 2.307995 7.766163 24 C 9.303934 7.563776 7.249463 1.377726 6.863549 25 C 10.631862 8.976233 8.576400 2.459623 5.388563 26 C 11.808858 10.034549 9.739288 3.741036 4.831527 27 C 13.044152 11.337003 10.975072 4.879659 3.508947 28 C 13.218378 11.684900 11.179537 5.072718 2.596034 29 C 12.188293 10.800516 10.192090 4.226244 3.509628 30 C 10.859833 9.426205 8.851234 2.840473 4.833159 31 C 14.580456 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179658 33 H 2.152411 3.226342 2.129124 7.332483 14.510511 34 H 5.895698 4.210879 4.476897 4.112627 11.214900 35 H 7.432490 6.882904 6.562957 5.482149 10.940696 36 H 6.022578 4.875167 4.031635 2.566611 9.718058 37 H 10.053614 8.029475 8.069644 3.351218 7.730196 38 H 11.847455 9.944732 9.784554 4.095369 5.635198 39 H 13.955352 12.176188 11.878806 5.845189 3.487826 40 H 12.509888 11.279380 10.571323 4.860798 3.489042 41 H 10.082466 8.799904 8.125098 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126526 43 H 4.146898 2.792816 2.085987 5.114034 12.434271 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643454 4.124104 2.680859 1.558252 0.000000 16 C 5.044072 5.059066 3.892164 2.586815 1.482898 17 C 5.750036 5.746703 4.983454 3.820583 2.455484 18 C 6.301525 5.866994 5.296093 4.364250 2.818222 19 C 5.736778 4.917233 4.478467 3.862046 2.419303 20 C 4.803529 3.856165 3.151697 2.664491 1.473072 21 C 5.478320 4.791877 2.596579 1.470828 1.576190 22 C 6.614621 6.176437 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081317 4.784641 4.870083 24 C 8.801035 8.378531 6.032528 4.829447 4.728086 25 C 10.201203 9.648699 7.309959 6.184377 5.971432 26 C 11.284956 10.869572 8.487000 7.328476 7.192493 27 C 12.578098 12.062115 9.691731 8.580186 8.371476 28 C 12.888239 12.166321 9.869883 8.845985 8.515245 29 C 11.961655 11.098208 8.886975 7.934162 7.522604 30 C 10.595879 9.793552 7.559026 6.563243 6.187775 31 C 14.288079 13.505549 11.231967 10.244191 9.878072 32 H 1.080307 3.136552 4.463511 4.877416 5.409343 33 H 3.151943 1.080351 2.873390 4.068333 4.438783 34 H 5.145194 5.494977 4.171292 2.767290 2.225221 35 H 7.367437 6.915522 6.323492 5.352824 3.797247 36 H 5.947505 4.884284 2.758834 2.182964 2.210341 37 H 9.279943 9.328794 7.024324 5.724130 5.842190 38 H 11.210742 10.982416 8.583639 7.380116 7.363782 39 H 13.430769 13.001967 10.606502 9.474500 9.311892 40 H 12.393082 11.380195 9.274817 8.418427 7.924798 41 H 9.920188 8.982585 6.848577 5.939015 5.479311 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056136 3.629443 2.650218 22 C 3.091382 4.136463 4.653193 4.583653 3.877043 23 C 4.717549 5.571830 6.311927 6.615655 6.136517 24 C 4.830139 5.572421 6.004036 6.184099 5.776661 25 C 6.089671 6.658308 6.901694 7.105784 6.845830 26 C 7.166560 7.723510 8.080944 8.394272 8.152854 27 C 8.374539 8.828571 9.053173 9.367111 9.217000 28 C 8.649924 9.005318 9.004074 9.227839 9.162669 29 C 7.792790 8.121732 7.972633 8.082322 8.030883 30 C 6.479068 6.906821 6.853432 6.937768 6.789132 31 C 10.016992 10.301062 10.216710 10.444776 10.447322 32 H 5.567989 6.196305 6.874510 6.464347 5.641589 33 H 5.546614 6.151512 6.027424 4.908702 3.894608 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387176 4.373178 3.697768 2.727721 37 H 5.536922 6.333494 7.163363 7.574206 7.140090 38 H 7.219685 7.851018 8.391785 8.768892 8.464180 39 H 9.239487 9.694931 9.991750 10.363420 10.213704 40 H 8.287946 8.528801 8.198521 8.225816 8.250256 41 H 5.925462 6.327787 6.123315 6.072029 5.924720 42 H 4.312700 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305184 7.330628 9.053270 9.468561 10.898859 33 H 5.003989 6.455421 8.789821 8.599757 9.773832 34 H 2.962808 3.063370 4.266274 4.680908 6.028105 35 H 4.866809 5.269603 6.682025 6.286945 6.999420 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199568 7.344291 43 H 3.083854 4.111743 6.089261 6.130083 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624809 12.751714 11.375618 33 H 11.052167 12.175073 12.160362 11.019384 9.770328 34 H 6.958716 8.237776 8.685536 7.971891 6.641754 35 H 8.126957 8.983056 8.853421 7.840501 6.847877 36 H 6.263547 7.328266 7.311894 6.226950 4.936428 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603058 9.718227 9.743302 8.659609 7.392049 43 H 8.494846 9.710480 9.964006 9.061186 7.747562 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082527 5.538384 6.120265 0.000000 35 H 9.980218 7.909672 7.018553 4.186002 0.000000 36 H 8.631219 6.871823 4.861301 3.973706 5.112439 37 H 6.624394 9.746581 9.767510 4.957662 7.475117 38 H 4.586959 11.773170 11.262457 6.851276 8.501624 39 H 2.673584 14.054983 13.153409 9.021957 9.904710 40 H 2.673909 13.227823 11.204154 8.587550 8.001021 41 H 4.600792 10.747720 8.889147 6.239838 6.156408 42 H 11.051664 5.193964 2.567905 4.797550 6.237048 43 H 11.325488 4.806536 3.519907 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612536 2.250501 0.000000 39 H 8.327212 4.698251 2.460649 0.000000 40 H 6.549918 6.332829 4.958746 4.300927 0.000000 41 H 4.134343 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830574 10.684799 8.928122 43 H 3.236236 6.968636 8.521784 10.577355 9.503010 41 42 43 41 H 0.000000 42 H 6.577494 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325636577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1877 5. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000196 -0.000000173 -0.000000935 2 9 -0.000000326 0.000001108 0.000000363 3 9 -0.000000441 0.000001396 0.000000797 4 8 -0.000000007 0.000000924 -0.000000935 5 1 -0.000000096 0.000001321 -0.000000988 6 7 -0.000000413 0.000002770 -0.000000313 7 7 -0.000000215 0.000002064 -0.000000812 8 7 -0.000000203 0.000001781 -0.000000469 9 7 0.000000079 -0.000000654 -0.000000017 10 7 0.000000455 -0.000003760 0.000001001 11 6 -0.000000387 0.000002553 -0.000000701 12 6 -0.000000317 0.000002204 -0.000000016 13 6 -0.000000139 0.000001182 -0.000000355 14 6 -0.000000113 0.000000895 -0.000000353 15 6 -0.000000220 0.000000954 0.000000089 16 6 -0.000000059 0.000000925 0.000000098 17 6 -0.000000182 0.000000977 0.000000523 18 6 -0.000000386 0.000001034 0.000001043 19 6 -0.000000156 0.000001201 0.000001132 20 6 -0.000000233 0.000000993 0.000000720 21 6 -0.000000031 0.000000308 -0.000000086 22 6 0.000000102 -0.000000215 -0.000000336 23 6 0.000000275 -0.000000901 -0.000000795 24 6 0.000000188 -0.000001099 -0.000000254 25 6 0.000000299 -0.000001674 -0.000000060 26 6 0.000000337 -0.000002138 -0.000000300 27 6 0.000000434 -0.000002472 -0.000000035 28 6 0.000000352 -0.000002712 0.000000602 29 6 0.000000222 -0.000002447 0.000000935 30 6 0.000000262 -0.000001751 0.000000575 31 6 0.000000554 -0.000003515 0.000000401 32 1 -0.000000358 0.000002907 -0.000000988 33 1 -0.000000377 0.000002115 0.000000248 34 1 -0.000000095 0.000000912 -0.000000388 35 1 -0.000000367 0.000000876 0.000001412 36 1 -0.000000078 0.000000162 0.000000228 37 1 0.000000331 -0.000001146 -0.000001080 38 1 0.000000412 -0.000002067 -0.000000786 39 1 0.000000513 -0.000003023 -0.000000360 40 1 0.000000263 -0.000002450 0.000001186 41 1 0.000000170 -0.000001448 0.000000751 42 1 -0.000000183 0.000001048 0.000000015 43 1 -0.000000064 0.000001035 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003760 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 0.000000321 RMS 0.000000058 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= 1.73D-11 DEPred=-4.48D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.32363562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39203 0.60797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 -0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.525214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612485 5.315364 7.281424 2 9 0 -1.115669 7.945802 3.831363 3 9 0 3.888861 9.618385 3.864486 4 8 0 3.105091 5.629127 4.901136 5 1 0 3.257143 5.388173 3.965630 6 7 0 5.277062 7.434517 0.956566 7 7 0 4.369507 6.034439 2.467810 8 7 0 4.958078 7.079225 3.088885 9 7 0 2.047208 7.544765 8.477737 10 7 0 -0.367745 9.397638 15.460563 11 6 0 4.583843 6.293992 1.190473 12 6 0 5.490530 7.902970 2.173896 13 6 0 4.934247 7.174467 4.540276 14 6 0 3.530660 6.931662 5.060430 15 6 0 2.415902 8.011406 4.920373 16 6 0 1.057800 7.521387 4.582102 17 6 0 0.114239 8.377782 4.147380 18 6 0 0.348408 9.808782 4.259097 19 6 0 1.637503 10.186840 4.203006 20 6 0 2.661777 9.350704 4.358440 21 6 0 3.062553 7.583972 6.292786 22 6 0 2.279398 6.924844 7.358516 23 6 0 0.980507 5.534065 8.859933 24 6 0 1.311178 6.769198 9.346578 25 6 0 0.950137 7.317847 10.667415 26 6 0 0.332459 6.522210 11.641496 27 6 0 -0.010132 7.052476 12.875019 28 6 0 0.268344 8.396466 13.151356 29 6 0 0.890058 9.200414 12.190010 30 6 0 1.226965 8.659691 10.958147 31 6 0 -0.084005 8.951155 14.430557 32 1 0 4.227298 5.638188 0.409538 33 1 0 6.007564 8.813865 2.438673 34 1 0 0.825964 6.470186 4.700502 35 1 0 -0.477036 10.446110 4.570773 36 1 0 3.689889 8.376071 6.689436 37 1 0 0.405186 4.750906 9.331421 38 1 0 0.122556 5.476856 11.442787 39 1 0 -0.487331 6.433514 13.626278 40 1 0 1.103971 10.240039 12.411330 41 1 0 1.708198 9.272569 10.205396 42 1 0 5.317384 8.152117 4.821923 43 1 0 5.576965 6.395815 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195607 0.000000 5 H 3.701985 5.067640 4.278316 0.977931 0.000000 6 N 7.610767 7.028007 3.892606 4.851445 4.161978 7 N 5.593668 5.966552 3.876389 2.772021 1.974456 8 N 5.646378 6.180019 2.862187 2.969949 2.553726 9 N 2.567174 5.635017 5.382720 4.192955 5.145284 10 N 9.353319 11.743318 12.354612 11.737282 12.702327 11 C 6.847362 6.495169 4.322607 4.049416 3.206577 12 C 6.915330 6.811086 2.892418 4.277677 3.810844 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696246 2.422166 2.480042 2.915574 16 C 3.529951 2.338313 3.595452 2.806035 3.125340 17 C 4.630916 1.341323 3.983327 4.131398 4.341502 18 C 5.560860 2.407732 3.567461 5.047874 5.299872 19 C 5.762687 3.569359 2.346561 4.838796 5.070186 20 C 5.092035 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000964 4.696145 2.898166 3.850846 23 C 1.714327 5.957931 7.077760 4.493882 5.399867 24 C 2.543478 6.139347 6.694449 4.927458 5.886307 25 C 3.989182 7.168925 7.759408 6.383226 7.345736 26 C 4.701613 8.069812 9.094843 7.342856 8.292088 27 C 6.077725 9.154668 10.147696 8.678326 9.634428 28 C 6.764319 9.432967 10.042270 9.152674 10.117327 29 C 6.301566 8.687000 8.858999 8.413570 9.368922 30 C 4.985121 7.535822 7.637068 7.028446 7.982464 31 C 8.197997 10.696634 11.307994 10.583765 11.548715 32 H 7.359639 6.751390 5.281399 4.629674 3.694523 33 H 7.416769 7.309827 2.677517 4.962925 4.650997 34 H 2.934858 2.588973 4.471177 2.437633 2.760692 35 H 6.167518 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607772 3.092454 3.329521 4.066193 37 H 2.445132 6.539954 8.106524 5.261957 6.109950 38 H 4.422997 8.097078 9.421675 7.191099 8.108105 39 H 6.776183 9.930870 11.161857 9.469987 10.413547 40 H 7.129302 9.154571 9.010583 9.037036 9.975300 41 H 4.921204 7.096678 6.714315 6.584919 7.511487 42 H 5.274713 6.512138 2.259935 3.356485 3.552072 43 H 4.719453 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142444 0.000000 10 N 15.687053 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896500 12.341243 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922480 3.706756 3.268941 3.606734 10.989355 16 C 5.563653 4.201029 4.199687 4.019384 11.130742 17 C 6.142132 5.139992 5.125372 4.814798 11.369280 18 C 6.390265 5.798587 5.483515 5.080219 11.231864 19 C 5.600094 5.264711 4.682388 5.041998 11.461956 20 C 4.699387 4.181918 3.470502 4.539573 11.508143 21 C 5.779415 4.328929 3.756696 2.409663 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307995 7.766163 24 C 9.303934 7.563775 7.249463 1.377726 6.863548 25 C 10.631861 8.976232 8.576400 2.459623 5.388563 26 C 11.808858 10.034549 9.739289 3.741036 4.831526 27 C 13.044152 11.337002 10.975073 4.879660 3.508947 28 C 13.218378 11.684899 11.179537 5.072718 2.596034 29 C 12.188292 10.800515 10.192090 4.226244 3.509627 30 C 10.859832 9.426204 8.851234 2.840473 4.833159 31 C 14.580455 13.093827 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895699 4.210877 4.476897 4.112623 11.214893 35 H 7.432485 6.882897 6.562954 5.482151 10.940693 36 H 6.022577 4.875166 4.031634 2.566612 9.718059 37 H 10.053614 8.029474 8.069644 3.351218 7.730196 38 H 11.847455 9.944732 9.784556 4.095369 5.635197 39 H 13.955352 12.176188 11.878808 5.845189 3.487826 40 H 12.509887 11.279379 10.571323 4.860797 3.489042 41 H 10.082464 8.799903 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126528 43 H 4.146898 2.792817 2.085987 5.114037 12.434276 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621685 1.516433 0.000000 15 C 4.643451 4.124104 2.680859 1.558252 0.000000 16 C 5.044068 5.059067 3.892164 2.586814 1.482898 17 C 5.750030 5.746703 4.983453 3.820583 2.455483 18 C 6.301517 5.866993 5.296093 4.364250 2.818222 19 C 5.736771 4.917232 4.478466 3.862046 2.419304 20 C 4.803524 3.856165 3.151696 2.664490 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081317 4.784641 4.870083 24 C 8.801034 8.378531 6.032529 4.829447 4.728085 25 C 10.201202 9.648699 7.309960 6.184377 5.971430 26 C 11.284956 10.869574 8.487002 7.328477 7.192491 27 C 12.578097 12.062116 9.691733 8.580187 8.371474 28 C 12.888237 12.166322 9.869885 8.845985 8.515243 29 C 11.961653 11.098209 8.886977 7.934162 7.522603 30 C 10.595877 9.793552 7.559027 6.563243 6.187774 31 C 14.288077 13.505549 11.231969 10.244191 9.878070 32 H 1.080307 3.136552 4.463511 4.877415 5.409340 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145193 5.494979 4.171292 2.767290 2.225221 35 H 7.367429 6.915520 6.323492 5.352825 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279942 9.328794 7.024323 5.724130 5.842190 38 H 11.210742 10.982418 8.583642 7.380116 7.363780 39 H 13.430768 13.001968 10.606505 9.474501 9.311889 40 H 12.393080 11.380195 9.274817 8.418427 7.924797 41 H 9.920186 8.982585 6.848577 5.939014 5.479311 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629445 2.650218 22 C 3.091381 4.136464 4.653195 4.583654 3.877043 23 C 4.717548 5.571831 6.311929 6.615657 6.136517 24 C 4.830136 5.572420 6.004037 6.184100 5.776661 25 C 6.089667 6.658306 6.901693 7.105784 6.845829 26 C 7.166555 7.723505 8.080942 8.394270 8.152852 27 C 8.374534 8.828566 9.053170 9.367109 9.216998 28 C 8.649920 9.005314 9.004072 9.227838 9.162667 29 C 7.792787 8.121730 7.972633 8.082322 8.030882 30 C 6.479066 6.906820 6.853433 6.937769 6.789132 31 C 10.016987 10.301057 10.216707 10.444774 10.447320 32 H 5.567984 6.196297 6.874500 6.464339 5.641583 33 H 5.546616 6.151514 6.027425 4.908704 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333495 7.163366 7.574208 7.140090 38 H 7.219680 7.851012 8.391781 8.768890 8.464178 39 H 9.239482 9.694925 9.991745 10.363417 10.213702 40 H 8.287944 8.528800 8.198522 8.225817 8.250255 41 H 5.925462 6.327788 6.123319 6.072032 5.924721 42 H 4.312701 5.251538 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330627 9.053269 9.468560 10.898857 33 H 5.003990 6.455422 8.789822 8.599759 9.773834 34 H 2.962807 3.063368 4.266272 4.680904 6.028101 35 H 4.866811 5.269606 6.682028 6.286947 6.999420 36 H 1.085497 2.131482 4.486515 3.911613 4.944735 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751452 4.143653 6.478289 6.199569 7.344292 43 H 3.083855 4.111744 6.089261 6.130085 7.404840 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920912 13.241761 13.624806 12.751712 11.375615 33 H 11.052169 12.175075 12.160364 11.019386 9.770329 34 H 6.958710 8.237769 8.685530 7.971887 6.641751 35 H 8.126954 8.983053 8.853419 7.840502 6.847880 36 H 6.263549 7.328267 7.311895 6.226951 4.936429 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603060 9.718229 9.743304 8.659610 7.392050 43 H 8.494850 9.710485 9.964010 9.061189 7.747564 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451072 4.167932 0.000000 34 H 10.082521 5.538382 6.120268 0.000000 35 H 9.980216 7.909662 7.018555 4.186002 0.000000 36 H 8.631220 6.871821 4.861302 3.973705 5.112441 37 H 6.624394 9.746579 9.767510 4.957660 7.475121 38 H 4.586959 11.773169 11.262460 6.851269 8.501621 39 H 2.673584 14.054981 13.153412 9.021949 9.904706 40 H 2.673908 13.227820 11.204155 8.587547 8.001024 41 H 4.600791 10.747718 8.889148 6.239836 6.156413 42 H 11.051666 5.193964 2.567905 4.797551 6.237049 43 H 11.325492 4.806537 3.519906 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612538 2.250500 0.000000 39 H 8.327214 4.698251 2.460649 0.000000 40 H 6.549918 6.332830 4.958746 4.300927 0.000000 41 H 4.134343 4.786137 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830577 10.684802 8.928122 43 H 3.236237 6.968635 8.521789 10.577360 9.503013 41 42 43 41 H 0.000000 42 H 6.577494 0.000000 43 H 7.124373 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327613228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2666 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2240 2148. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000202 -0.000000922 2 9 -0.000000209 0.000001138 0.000000381 3 9 -0.000000310 0.000001405 0.000000749 4 8 -0.000000037 0.000000898 -0.000000896 5 1 -0.000000073 0.000001324 -0.000001023 6 7 -0.000000417 0.000002720 -0.000000258 7 7 -0.000000217 0.000002010 -0.000000840 8 7 -0.000000226 0.000001814 -0.000000399 9 7 0.000000110 -0.000000687 0.000000015 10 7 0.000000507 -0.000003811 0.000000939 11 6 -0.000000308 0.000002568 -0.000000741 12 6 -0.000000364 0.000002239 -0.000000119 13 6 -0.000000132 0.000001162 -0.000000367 14 6 -0.000000081 0.000000879 -0.000000392 15 6 -0.000000160 0.000000838 0.000000185 16 6 -0.000000177 0.000000937 0.000000034 17 6 -0.000000261 0.000001072 0.000000465 18 6 -0.000000288 0.000001040 0.000001105 19 6 -0.000000371 0.000001085 0.000001158 20 6 -0.000000290 0.000001170 0.000000691 21 6 -0.000000043 0.000000324 -0.000000061 22 6 0.000000063 -0.000000175 -0.000000297 23 6 0.000000246 -0.000000886 -0.000000786 24 6 0.000000218 -0.000001093 -0.000000291 25 6 0.000000277 -0.000001687 -0.000000042 26 6 0.000000404 -0.000002134 -0.000000352 27 6 0.000000440 -0.000002785 -0.000000114 28 6 0.000000404 -0.000002791 0.000000443 29 6 0.000000320 -0.000002284 0.000000688 30 6 0.000000217 -0.000001793 0.000000503 31 6 0.000000392 -0.000003276 0.000000897 32 1 -0.000000336 0.000002898 -0.000000976 33 1 -0.000000387 0.000002135 0.000000257 34 1 -0.000000092 0.000000853 -0.000000387 35 1 -0.000000325 0.000000846 0.000001403 36 1 -0.000000057 0.000000187 0.000000232 37 1 0.000000335 -0.000001135 -0.000001093 38 1 0.000000439 -0.000002048 -0.000000754 39 1 0.000000530 -0.000003035 -0.000000292 40 1 0.000000233 -0.000002395 0.000001216 41 1 0.000000126 -0.000001438 0.000000762 42 1 -0.000000174 0.000001083 0.000000023 43 1 -0.000000073 0.000001031 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000020 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= -9.09D-13 DEPred=-5.53D-12 R= 1.65D-01 Trust test= 1.65D-01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.19073877D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91206 0.08794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 -0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 -0.00000 -0.00000 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-0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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=-6.415476D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612481 5.315365 7.281423 2 9 0 -1.115670 7.945802 3.831359 3 9 0 3.888859 9.618386 3.864485 4 8 0 3.105090 5.629127 4.901135 5 1 0 3.257145 5.388173 3.965631 6 7 0 5.277064 7.434515 0.956567 7 7 0 4.369513 6.034436 2.467812 8 7 0 4.958080 7.079225 3.088887 9 7 0 2.047206 7.544766 8.477737 10 7 0 -0.367739 9.397636 15.460566 11 6 0 4.583850 6.293988 1.190475 12 6 0 5.490529 7.902971 2.173897 13 6 0 4.934246 7.174468 4.540277 14 6 0 3.530659 6.931663 5.060429 15 6 0 2.415900 8.011407 4.920372 16 6 0 1.057799 7.521387 4.582099 17 6 0 0.114238 8.377783 4.147378 18 6 0 0.348406 9.808782 4.259096 19 6 0 1.637501 10.186840 4.203006 20 6 0 2.661776 9.350705 4.358439 21 6 0 3.062550 7.583973 6.292786 22 6 0 2.279395 6.924845 7.358515 23 6 0 0.980503 5.534067 8.859932 24 6 0 1.311176 6.769199 9.346577 25 6 0 0.950136 7.317847 10.667415 26 6 0 0.332459 6.522210 11.641495 27 6 0 -0.010131 7.052476 12.875019 28 6 0 0.268346 8.396465 13.151358 29 6 0 0.890060 9.200413 12.190011 30 6 0 1.226966 8.659690 10.958147 31 6 0 -0.084000 8.951154 14.430560 32 1 0 4.227308 5.638181 0.409540 33 1 0 6.007559 8.813868 2.438674 34 1 0 0.825963 6.470186 4.700498 35 1 0 -0.477038 10.446110 4.570773 36 1 0 3.689886 8.376073 6.689435 37 1 0 0.405182 4.750907 9.331420 38 1 0 0.122554 5.476857 11.442786 39 1 0 -0.487330 6.433514 13.626279 40 1 0 1.103975 10.240038 12.411332 41 1 0 1.708199 9.272568 10.205397 42 1 0 5.317382 8.152119 4.821923 43 1 0 5.576965 6.395817 4.960057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067643 4.278317 0.977931 0.000000 6 N 7.610766 7.028007 3.892607 4.851445 4.161977 7 N 5.593669 5.966558 3.876393 2.772021 1.974456 8 N 5.646379 6.180020 2.862189 2.969949 2.553726 9 N 2.567174 5.635019 5.382721 4.192955 5.145284 10 N 9.353320 11.743325 12.354613 11.737282 12.702327 11 C 6.847363 6.495174 4.322611 4.049416 3.206577 12 C 6.915329 6.811085 2.892417 4.277676 3.810843 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915576 16 C 3.529950 2.338313 3.595452 2.806035 3.125342 17 C 4.630914 1.341323 3.983327 4.131399 4.341505 18 C 5.560858 2.407732 3.567461 5.047875 5.299875 19 C 5.762685 3.569359 2.346561 4.838796 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000964 4.696146 2.898167 3.850846 23 C 1.714327 5.957932 7.077760 4.493882 5.399868 24 C 2.543478 6.139349 6.694450 4.927458 5.886307 25 C 3.989182 7.168928 7.759409 6.383226 7.345737 26 C 4.701613 8.069815 9.094844 7.342856 8.292089 27 C 6.077725 9.154673 10.147697 8.678326 9.634428 28 C 6.764319 9.432972 10.042271 9.152674 10.117328 29 C 6.301566 8.687006 8.859000 8.413570 9.368922 30 C 4.985121 7.535827 7.637069 7.028446 7.982465 31 C 8.197997 10.696641 11.307995 10.583765 11.548715 32 H 7.359640 6.751398 5.281403 4.629674 3.694523 33 H 7.416768 7.309822 2.677513 4.962924 4.650996 34 H 2.934858 2.588973 4.471176 2.437633 2.760694 35 H 6.167515 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092455 3.329521 4.066193 37 H 2.445132 6.539954 8.106524 5.261957 6.109951 38 H 4.422997 8.097080 9.421675 7.191099 8.108106 39 H 6.776183 9.930875 11.161858 9.469987 10.413547 40 H 7.129302 9.154577 9.010584 9.037036 9.975300 41 H 4.921203 7.096683 6.714316 6.584919 7.511488 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719454 6.961880 3.799333 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617658 6.142444 0.000000 10 N 15.687053 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896500 12.341241 14 C 4.488260 2.868860 2.438500 3.775516 11.377230 15 C 4.922480 3.706759 3.268941 3.606735 10.989357 16 C 5.563652 4.201033 4.199688 4.019386 11.130746 17 C 6.142133 5.139998 5.125374 4.814799 11.369284 18 C 6.390267 5.798594 5.483517 5.080219 11.231867 19 C 5.600096 5.264717 4.682390 5.041998 11.461959 20 C 4.699388 4.181922 3.470504 4.539573 11.508144 21 C 5.779415 4.328930 3.756697 2.409662 9.955122 22 C 7.087363 5.392624 5.042708 1.300335 8.874979 23 C 9.194309 7.252238 7.177297 2.307995 7.766163 24 C 9.303934 7.563776 7.249463 1.377726 6.863549 25 C 10.631861 8.976233 8.576400 2.459623 5.388563 26 C 11.808858 10.034550 9.739289 3.741036 4.831527 27 C 13.044151 11.337003 10.975073 4.879659 3.508947 28 C 13.218378 11.684900 11.179537 5.072718 2.596034 29 C 12.188292 10.800516 10.192089 4.226244 3.509628 30 C 10.859832 9.426205 8.851234 2.840473 4.833159 31 C 14.580455 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572264 16.179658 33 H 2.152411 3.226342 2.129124 7.332483 14.510510 34 H 5.895698 4.210880 4.476897 4.112626 11.214899 35 H 7.432487 6.882903 6.562957 5.482150 10.940697 36 H 6.022577 4.875167 4.031635 2.566611 9.718058 37 H 10.053613 8.029475 8.069644 3.351218 7.730196 38 H 11.847455 9.944733 9.784555 4.095369 5.635198 39 H 13.955351 12.176188 11.878807 5.845189 3.487826 40 H 12.509887 11.279380 10.571322 4.860797 3.489042 41 H 10.082464 8.799904 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126526 43 H 4.146898 2.792815 2.085987 5.114035 12.434272 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643454 4.124103 2.680859 1.558252 0.000000 16 C 5.044071 5.059065 3.892164 2.586815 1.482898 17 C 5.750035 5.746701 4.983454 3.820583 2.455483 18 C 6.301523 5.866992 5.296093 4.364250 2.818222 19 C 5.736777 4.917231 4.478467 3.862046 2.419303 20 C 4.803528 3.856164 3.151697 2.664490 1.473072 21 C 5.478320 4.791877 2.596580 1.470828 1.576190 22 C 6.614621 6.176437 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081317 4.784641 4.870084 24 C 8.801035 8.378530 6.032529 4.829447 4.728085 25 C 10.201203 9.648698 7.309959 6.184377 5.971431 26 C 11.284956 10.869573 8.487001 7.328477 7.192492 27 C 12.578097 12.062115 9.691732 8.580187 8.371475 28 C 12.888239 12.166321 9.869884 8.845985 8.515244 29 C 11.961655 11.098207 8.886975 7.934162 7.522605 30 C 10.595878 9.793551 7.559025 6.563243 6.187776 31 C 14.288079 13.505548 11.231967 10.244191 9.878072 32 H 1.080307 3.136552 4.463511 4.877416 5.409343 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145194 5.494976 4.171292 2.767290 2.225221 35 H 7.367436 6.915520 6.323492 5.352824 3.797247 36 H 5.947505 4.884283 2.758834 2.182964 2.210341 37 H 9.279943 9.328794 7.024323 5.724130 5.842190 38 H 11.210742 10.982417 8.583641 7.380116 7.363781 39 H 13.430769 13.001967 10.606504 9.474501 9.311891 40 H 12.393082 11.380194 9.274815 8.418427 7.924799 41 H 9.920188 8.982584 6.848576 5.939014 5.479312 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091382 4.136464 4.653193 4.583653 3.877043 23 C 4.717549 5.571831 6.311927 6.615656 6.136517 24 C 4.830138 5.572421 6.004037 6.184099 5.776661 25 C 6.089670 6.658308 6.901694 7.105784 6.845830 26 C 7.166558 7.723507 8.080942 8.394270 8.152853 27 C 8.374537 8.828569 9.053171 9.367110 9.216999 28 C 8.649924 9.005318 9.004075 9.227839 9.162668 29 C 7.792791 8.121734 7.972636 8.082324 8.030883 30 C 6.479070 6.906824 6.853435 6.937771 6.789133 31 C 10.016991 10.301062 10.216710 10.444776 10.447322 32 H 5.567989 6.196305 6.874509 6.464347 5.641589 33 H 5.546612 6.151510 6.027421 4.908699 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373179 3.697769 2.727721 37 H 5.536922 6.333495 7.163364 7.574206 7.140090 38 H 7.219682 7.851014 8.391781 8.768889 8.464178 39 H 9.239485 9.694928 9.991747 10.363418 10.213703 40 H 8.287948 8.528805 8.198525 8.225819 8.250257 41 H 5.925465 6.327792 6.123321 6.072033 5.924722 42 H 4.312701 5.251537 5.268020 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421993 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705639 4.230649 32 H 6.305184 7.330628 9.053270 9.468561 10.898859 33 H 5.003988 6.455420 8.789821 8.599757 9.773832 34 H 2.962807 3.063370 4.266274 4.680907 6.028105 35 H 4.866810 5.269604 6.682026 6.286946 6.999421 36 H 1.085497 2.131482 4.486515 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840445 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654369 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039333 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199568 7.344291 43 H 3.083855 4.111744 6.089261 6.130084 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624809 12.751714 11.375618 33 H 11.052167 12.175073 12.160361 11.019383 9.770326 34 H 6.958714 8.237774 8.685535 7.971892 6.641755 35 H 8.126954 8.983054 8.853421 7.840504 6.847881 36 H 6.263548 7.328266 7.311894 6.226950 4.936428 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603059 9.718228 9.743302 8.659608 7.392048 43 H 8.494848 9.710482 9.964007 9.061185 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451069 4.167932 0.000000 34 H 10.082526 5.538384 6.120264 0.000000 35 H 9.980219 7.909671 7.018551 4.186002 0.000000 36 H 8.631219 6.871823 4.861301 3.973706 5.112439 37 H 6.624394 9.746581 9.767509 4.957662 7.475118 38 H 4.586959 11.773170 11.262458 6.851273 8.501620 39 H 2.673584 14.054983 13.153410 9.021954 9.904707 40 H 2.673909 13.227823 11.204152 8.587552 8.001027 41 H 4.600791 10.747720 8.889145 6.239840 6.156415 42 H 11.051664 5.193965 2.567905 4.797550 6.237048 43 H 11.325488 4.806536 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612538 2.250500 0.000000 39 H 8.327213 4.698251 2.460649 0.000000 40 H 6.549917 6.332830 4.958746 4.300927 0.000000 41 H 4.134341 4.786137 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830577 10.684800 8.928120 43 H 3.236236 6.968635 8.521787 10.577358 9.503009 41 42 43 41 H 0.000000 42 H 6.577492 0.000000 43 H 7.124369 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325916989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2114 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2351 1831. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000164 -0.000000207 -0.000000954 2 9 -0.000000268 0.000001119 0.000000383 3 9 -0.000000360 0.000001393 0.000000751 4 8 -0.000000012 0.000000923 -0.000000912 5 1 -0.000000091 0.000001322 -0.000001017 6 7 -0.000000390 0.000002732 -0.000000311 7 7 -0.000000261 0.000002054 -0.000000801 8 7 -0.000000230 0.000001771 -0.000000413 9 7 0.000000073 -0.000000678 0.000000002 10 7 0.000000475 -0.000003803 0.000000932 11 6 -0.000000359 0.000002618 -0.000000704 12 6 -0.000000307 0.000002176 -0.000000086 13 6 -0.000000156 0.000001184 -0.000000365 14 6 -0.000000091 0.000000874 -0.000000363 15 6 -0.000000170 0.000000896 0.000000128 16 6 -0.000000132 0.000000925 0.000000071 17 6 -0.000000212 0.000001055 0.000000498 18 6 -0.000000325 0.000001020 0.000001055 19 6 -0.000000327 0.000001191 0.000001130 20 6 -0.000000246 0.000001053 0.000000750 21 6 -0.000000033 0.000000309 -0.000000093 22 6 0.000000084 -0.000000193 -0.000000276 23 6 0.000000273 -0.000000894 -0.000000789 24 6 0.000000226 -0.000001067 -0.000000291 25 6 0.000000279 -0.000001677 -0.000000022 26 6 0.000000417 -0.000002111 -0.000000365 27 6 0.000000427 -0.000002739 -0.000000095 28 6 0.000000390 -0.000002797 0.000000439 29 6 0.000000306 -0.000002291 0.000000728 30 6 0.000000218 -0.000001830 0.000000508 31 6 0.000000436 -0.000003309 0.000000848 32 1 -0.000000356 0.000002909 -0.000000980 33 1 -0.000000364 0.000002128 0.000000256 34 1 -0.000000093 0.000000882 -0.000000381 35 1 -0.000000331 0.000000848 0.000001402 36 1 -0.000000066 0.000000176 0.000000234 37 1 0.000000334 -0.000001137 -0.000001095 38 1 0.000000438 -0.000002050 -0.000000754 39 1 0.000000524 -0.000003019 -0.000000295 40 1 0.000000226 -0.000002408 0.000001222 41 1 0.000000135 -0.000001437 0.000000761 42 1 -0.000000183 0.000001063 0.000000017 43 1 -0.000000062 0.000001029 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003803 RMS 0.000001121 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 0.000000030 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 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.67187886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.90542872D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74829 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 -0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18266 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 0.00000 0.00000 0.00000 0.00000 2.03293 A46 2.13117 -0.00000 0.00000 -0.00000 -0.00000 2.13117 A47 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A48 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A49 1.99299 0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 -0.00000 0.00000 -0.00000 -0.00000 2.19257 A51 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 -0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 -0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 -0.00000 0.00000 -0.00000 -0.00000 2.08733 A65 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A69 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 -0.00000 0.00000 -0.00000 -0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A73 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D2 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D3 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 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0.00001 0.00001 1.21801 D23 2.29768 0.00000 0.00000 0.00001 0.00001 2.29769 D24 0.14553 0.00000 0.00000 0.00001 0.00001 0.14555 D25 -1.93167 0.00000 0.00000 0.00001 0.00001 -1.93166 D26 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D30 1.20271 0.00000 0.00000 0.00000 0.00000 1.20272 D31 -1.30146 0.00000 0.00000 0.00000 0.00000 -1.30146 D32 -2.60509 0.00000 0.00000 0.00000 0.00000 -2.60509 D33 -2.97224 0.00000 0.00000 0.00000 0.00000 -2.97224 D34 0.80676 0.00000 0.00000 0.00000 0.00000 0.80677 D35 -0.49686 -0.00000 0.00000 0.00000 0.00000 -0.49686 D36 -0.86949 0.00000 0.00000 0.00000 0.00000 -0.86949 D37 2.90952 0.00000 0.00000 0.00000 0.00000 2.90952 D38 1.60589 0.00000 0.00000 0.00000 0.00000 1.60589 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -2.56116 0.00000 0.00000 0.00000 0.00000 -2.56116 D41 2.45296 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-0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 0.00000 0.00001 0.00001 -0.12654 D76 3.00202 0.00000 0.00000 0.00001 0.00001 3.00203 D77 1.19189 0.00000 0.00000 0.00001 0.00001 1.19189 D78 -1.96273 0.00000 0.00000 0.00001 0.00001 -1.96272 D79 -2.74184 0.00000 0.00000 0.00001 0.00001 -2.74184 D80 0.38673 0.00000 0.00000 0.00001 0.00001 0.38674 D81 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D84 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01770 -0.00000 0.00000 -0.00000 -0.00000 -3.01771 D86 0.12479 -0.00000 0.00000 -0.00000 -0.00000 0.12478 D87 0.13200 -0.00000 0.00000 -0.00000 -0.00000 0.13199 D88 -3.00870 0.00000 0.00000 -0.00000 -0.00000 -3.00870 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12553 -0.00000 0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.560702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612497 5.315358 7.281429 2 9 0 -1.115667 7.945801 3.831373 3 9 0 3.888863 9.618383 3.864488 4 8 0 3.105094 5.629124 4.901135 5 1 0 3.257140 5.388174 3.965628 6 7 0 5.277057 7.434522 0.956563 7 7 0 4.369493 6.034448 2.467805 8 7 0 4.958075 7.079226 3.088882 9 7 0 2.047212 7.544763 8.477738 10 7 0 -0.367761 9.397645 15.460555 11 6 0 4.583828 6.294003 1.190468 12 6 0 5.490533 7.902969 2.173894 13 6 0 4.934249 7.174464 4.540273 14 6 0 3.530664 6.931660 5.060430 15 6 0 2.415905 8.011404 4.920377 16 6 0 1.057803 7.521385 4.582109 17 6 0 0.114242 8.377781 4.147388 18 6 0 0.348411 9.808780 4.259103 19 6 0 1.637506 10.186838 4.203011 20 6 0 2.661780 9.350702 4.358444 21 6 0 3.062560 7.583969 6.292788 22 6 0 2.279405 6.924840 7.358518 23 6 0 0.980517 5.534061 8.859937 24 6 0 1.311184 6.769195 9.346579 25 6 0 0.950138 7.317847 10.667414 26 6 0 0.332459 6.522210 11.641495 27 6 0 -0.010137 7.052479 12.875016 28 6 0 0.268336 8.396470 13.151352 29 6 0 0.890053 9.200416 12.190006 30 6 0 1.226964 8.659691 10.958145 31 6 0 -0.084017 8.951161 14.430551 32 1 0 4.227274 5.638205 0.409532 33 1 0 6.007576 8.813858 2.438672 34 1 0 0.825966 6.470185 4.700510 35 1 0 -0.477032 10.446109 4.570779 36 1 0 3.689897 8.376067 6.689437 37 1 0 0.405198 4.750900 9.331426 38 1 0 0.122557 5.476857 11.442787 39 1 0 -0.487338 6.433518 13.626275 40 1 0 1.103964 10.240042 12.411325 41 1 0 1.708199 9.272568 10.205395 42 1 0 5.317388 8.152113 4.821921 43 1 0 5.576968 6.395810 4.960047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124939 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932160 4.195607 0.000000 5 H 3.701984 5.067634 4.278314 0.977931 0.000000 6 N 7.610768 7.028006 3.892604 4.851447 4.161981 7 N 5.593665 5.966537 3.876380 2.772019 1.974455 8 N 5.646378 6.180016 2.862184 2.969950 2.553728 9 N 2.567174 5.635011 5.382718 4.192955 5.145283 10 N 9.353320 11.743300 12.354608 11.737283 12.702327 11 C 6.847362 6.495157 4.322599 4.049416 3.206578 12 C 6.915331 6.811090 2.892421 4.277679 3.810847 13 C 4.690869 6.139950 2.742673 2.421592 2.516694 14 C 3.350318 4.911971 2.962611 1.379523 1.912003 15 C 3.672697 3.696246 2.422166 2.480043 2.915572 16 C 3.529954 2.338312 3.595453 2.806035 3.125335 17 C 4.630920 1.341323 3.983327 4.131398 4.341497 18 C 5.560865 2.407732 3.567461 5.047874 5.299867 19 C 5.762691 3.569359 2.346561 4.838797 5.070182 20 C 5.092037 4.064562 1.349584 3.786976 4.026213 21 C 2.868220 4.862825 3.273875 2.399984 3.205472 22 C 1.743887 5.000963 4.696145 2.898167 3.850845 23 C 1.714327 5.957930 7.077759 4.493882 5.399866 24 C 2.543478 6.139341 6.694447 4.927458 5.886306 25 C 3.989182 7.168914 7.759405 6.383227 7.345736 26 C 4.701613 8.069800 9.094841 7.342857 8.292088 27 C 6.077725 9.154654 10.147693 8.678327 9.634428 28 C 6.764319 9.432951 10.042267 9.152675 10.117327 29 C 6.301566 8.686985 8.858996 8.413570 9.368921 30 C 4.985121 7.535810 7.637065 7.028447 7.982463 31 C 8.197998 10.696617 11.307990 10.583766 11.548715 32 H 7.359638 6.751372 5.281389 4.629674 3.694523 33 H 7.416772 7.309838 2.677528 4.962928 4.651000 34 H 2.934859 2.588973 4.471177 2.437633 2.760689 35 H 6.167525 2.684421 4.499447 6.011997 6.316087 36 H 3.746197 5.607772 3.092454 3.329522 4.066192 37 H 2.445132 6.539954 8.106523 5.261957 6.109949 38 H 4.422997 8.097068 9.421673 7.191100 8.108106 39 H 6.776183 9.930856 11.161854 9.469988 10.413547 40 H 7.129302 9.154555 9.010579 9.037037 9.975299 41 H 4.921204 7.096667 6.714311 6.584919 7.511486 42 H 5.274711 6.512138 2.259935 3.356485 3.552073 43 H 4.719451 6.961878 3.799331 2.588714 2.717684 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350454 0.000000 9 N 8.186094 6.617654 6.142445 0.000000 10 N 15.687053 14.232506 13.667403 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816849 15.420318 12 C 1.321707 2.198746 1.341367 7.191886 14.597569 13 C 3.609449 2.431812 1.454707 4.896503 12.341248 14 C 4.488261 2.868855 2.438500 3.775516 11.377232 15 C 4.922480 3.706747 3.268939 3.606731 10.989350 16 C 5.563653 4.201018 4.199685 4.019379 11.130731 17 C 6.142131 5.139978 5.125369 4.814792 11.369265 18 C 6.390260 5.798572 5.483511 5.080215 11.231850 19 C 5.600090 5.264697 4.682384 5.041995 11.461947 20 C 4.699384 4.181906 3.470499 4.539570 11.508136 21 C 5.779415 4.328924 3.756696 2.409663 9.955123 22 C 7.087364 5.392619 5.042708 1.300335 8.874979 23 C 9.194310 7.252234 7.177297 2.307995 7.766164 24 C 9.303934 7.563772 7.249463 1.377726 6.863549 25 C 10.631862 8.976229 8.576401 2.459623 5.388564 26 C 11.808859 10.034547 9.739291 3.741036 4.831527 27 C 13.044152 11.337001 10.975075 4.879660 3.508948 28 C 13.218378 11.684896 11.179539 5.072718 2.596034 29 C 12.188291 10.800512 10.192091 4.226244 3.509628 30 C 10.859831 9.426200 8.851235 2.840473 4.833159 31 C 14.580455 13.093825 12.552302 6.477351 1.157915 32 H 2.151289 2.100886 3.128822 8.572257 16.179649 33 H 2.152411 3.226342 2.129124 7.332489 14.510519 34 H 5.895702 4.210869 4.476897 4.112616 11.214882 35 H 7.432480 6.882882 6.562950 5.482148 10.940678 36 H 6.022577 4.875162 4.031634 2.566613 9.718062 37 H 10.053615 8.029472 8.069644 3.351218 7.730196 38 H 11.847457 9.944731 9.784557 4.095369 5.635198 39 H 13.955353 12.176187 11.878810 5.845190 3.487826 40 H 12.509885 11.279375 10.571324 4.860797 3.489042 41 H 10.082463 8.799898 8.125097 2.466787 5.651722 42 H 3.931610 3.305279 2.069690 4.942461 12.126533 43 H 4.146897 2.792821 2.085988 5.114042 12.434287 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061080 3.621687 1.516433 0.000000 15 C 4.643445 4.124107 2.680859 1.558252 0.000000 16 C 5.044061 5.059071 3.892164 2.586814 1.482898 17 C 5.750018 5.746706 4.983453 3.820583 2.455483 18 C 6.301503 5.866995 5.296092 4.364250 2.818222 19 C 5.736759 4.917234 4.478466 3.862046 2.419304 20 C 4.803514 3.856168 3.151696 2.664491 1.473072 21 C 5.478316 4.791879 2.596580 1.470828 1.576190 22 C 6.614617 6.176439 3.879822 2.616659 2.672786 23 C 8.507768 8.405661 6.081317 4.784640 4.870083 24 C 8.801032 8.378533 6.032531 4.829447 4.728082 25 C 10.201199 9.648701 7.309963 6.184377 5.971426 26 C 11.284954 10.869576 8.487006 7.328477 7.192487 27 C 12.578094 12.062119 9.691737 8.580187 8.371469 28 C 12.888234 12.166325 9.869890 8.845986 8.515238 29 C 11.961649 11.098211 8.886981 7.934163 7.522598 30 C 10.595873 9.793554 7.559030 6.563243 6.187770 31 C 14.288074 13.505553 11.231974 10.244192 9.878065 32 H 1.080307 3.136551 4.463511 4.877412 5.409331 33 H 3.151943 1.080351 2.873389 4.068338 4.438794 34 H 5.145188 5.494984 4.171292 2.767290 2.225221 35 H 7.367414 6.915522 6.323492 5.352825 3.797248 36 H 5.947501 4.884285 2.758834 2.182964 2.210341 37 H 9.279941 9.328796 7.024323 5.724129 5.842190 38 H 11.210741 10.982421 8.583645 7.380117 7.363777 39 H 13.430767 13.001971 10.606510 9.474502 9.311885 40 H 12.393075 11.380197 9.274822 8.418428 7.924791 41 H 9.920181 8.982586 6.848580 5.939014 5.479306 42 H 4.144651 2.665351 1.087160 2.176873 2.906560 43 H 3.899541 3.168856 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753981 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629446 2.650219 22 C 3.091380 4.136463 4.653195 4.583655 3.877043 23 C 4.717547 5.571830 6.311930 6.615658 6.136517 24 C 4.830132 5.572415 6.004034 6.184098 5.776659 25 C 6.089660 6.658297 6.901687 7.105779 6.845826 26 C 7.166548 7.723496 8.080935 8.394265 8.152848 27 C 8.374525 8.828555 9.053160 9.367102 9.216994 28 C 8.649911 9.005301 9.004061 9.227830 9.162661 29 C 7.792778 8.121718 7.972622 8.082314 8.030876 30 C 6.479058 6.906810 6.853424 6.937763 6.789127 31 C 10.016977 10.301044 10.216695 10.444765 10.447314 32 H 5.567972 6.196280 6.874481 6.464322 5.641570 33 H 5.546626 6.151525 6.027436 4.908715 3.894621 34 H 1.082955 2.109839 3.401341 3.836616 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387178 4.373182 3.697772 2.727722 37 H 5.536921 6.333496 7.163368 7.574209 7.140091 38 H 7.219674 7.851005 8.391775 8.768886 8.464175 39 H 9.239473 9.694914 9.991736 10.363411 10.213697 40 H 8.287934 8.528788 8.198510 8.225808 8.250249 41 H 5.925454 6.327779 6.123311 6.072026 5.924716 42 H 4.312701 5.251538 5.268021 4.250257 2.950200 43 H 4.672538 5.867708 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792531 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132148 3.772635 2.485600 1.400608 31 C 8.831384 7.726926 6.621295 5.705640 4.230649 32 H 6.305178 7.330623 9.053266 9.468556 10.898852 33 H 5.003994 6.455426 8.789825 8.599763 9.773838 34 H 2.962805 3.063365 4.266268 4.680898 6.028092 35 H 4.866813 5.269608 6.682031 6.286945 6.999414 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293332 4.840444 2.722220 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734007 4.039333 2.676202 2.146871 42 H 2.751452 4.143653 6.478288 6.199570 7.344295 43 H 3.083856 4.111746 6.089263 6.130090 7.404846 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723068 32 H 11.920908 13.241757 13.624801 12.751705 11.375609 33 H 11.052174 12.175081 12.160369 11.019391 9.770334 34 H 6.958701 8.237759 8.685519 7.971877 6.641741 35 H 8.126947 8.983043 8.853407 7.840490 6.847870 36 H 6.263550 7.328269 7.311897 6.226953 4.936431 37 H 2.911915 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603063 9.718233 9.743308 8.659614 7.392053 43 H 8.494857 9.710494 9.964020 9.061197 7.747571 31 32 33 34 35 31 C 0.000000 32 H 15.038347 0.000000 33 H 13.451078 4.167932 0.000000 34 H 10.082510 5.538374 6.120278 0.000000 35 H 9.980202 7.909641 7.018566 4.186001 0.000000 36 H 8.631223 6.871817 4.861306 3.973704 5.112444 37 H 6.624394 9.746577 9.767513 4.957657 7.475124 38 H 4.586959 11.773167 11.262464 6.851261 8.501615 39 H 2.673584 14.054978 13.153417 9.021939 9.904695 40 H 2.673909 13.227812 11.204160 8.587536 8.001010 41 H 4.600792 10.747710 8.889153 6.239827 6.156405 42 H 11.051671 5.193964 2.567905 4.797551 6.237050 43 H 11.325503 4.806540 3.519901 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612540 2.250499 0.000000 39 H 8.327216 4.698250 2.460649 0.000000 40 H 6.549920 6.332830 4.958746 4.300927 0.000000 41 H 4.134344 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485552 8.830580 10.684806 8.928127 43 H 3.236239 6.968636 8.521795 10.577369 9.503022 41 42 43 41 H 0.000000 42 H 6.577496 0.000000 43 H 7.124379 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270210 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7331363664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000017 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000160 -0.000000153 -0.000000870 2 9 -0.000000155 0.000001150 0.000000388 3 9 -0.000000242 0.000001422 0.000000740 4 8 -0.000000092 0.000000892 -0.000000875 5 1 -0.000000054 0.000001323 -0.000001034 6 7 -0.000000462 0.000002692 -0.000000185 7 7 -0.000000180 0.000001980 -0.000000903 8 7 -0.000000178 0.000001863 -0.000000366 9 7 0.000000205 -0.000000693 -0.000000047 10 7 0.000000523 -0.000003818 0.000000979 11 6 -0.000000254 0.000002491 -0.000000806 12 6 -0.000000442 0.000002332 -0.000000142 13 6 -0.000000112 0.000001145 -0.000000369 14 6 -0.000000061 0.000000906 -0.000000396 15 6 -0.000000145 0.000000725 0.000000262 16 6 -0.000000222 0.000000951 0.000000004 17 6 -0.000000306 0.000001113 0.000000426 18 6 -0.000000261 0.000001055 0.000001117 19 6 -0.000000427 0.000000968 0.000001179 20 6 -0.000000327 0.000001296 0.000000658 21 6 -0.000000078 0.000000341 -0.000000029 22 6 0.000000046 -0.000000141 -0.000000345 23 6 0.000000194 -0.000000928 -0.000000812 24 6 0.000000198 -0.000001149 -0.000000298 25 6 0.000000277 -0.000001690 -0.000000043 26 6 0.000000327 -0.000002142 -0.000000242 27 6 0.000000484 -0.000002576 -0.000000059 28 6 0.000000392 -0.000002755 0.000000538 29 6 0.000000227 -0.000002410 0.000000864 30 6 0.000000231 -0.000001692 0.000000589 31 6 0.000000473 -0.000003403 0.000000513 32 1 -0.000000315 0.000002881 -0.000000974 33 1 -0.000000410 0.000002141 0.000000261 34 1 -0.000000084 0.000000828 -0.000000385 35 1 -0.000000308 0.000000840 0.000001407 36 1 -0.000000052 0.000000196 0.000000224 37 1 0.000000329 -0.000001142 -0.000001084 38 1 0.000000423 -0.000002071 -0.000000771 39 1 0.000000550 -0.000003030 -0.000000338 40 1 0.000000243 -0.000002433 0.000001190 41 1 0.000000134 -0.000001430 0.000000742 42 1 -0.000000161 0.000001094 0.000000029 43 1 -0.000000086 0.000001029 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 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 0.000000217 RMS 0.000000058 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.73D-12 DEPred=-4.56D-12 R=-5.98D-01 Trust test=-5.98D-01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.93956865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.90542869D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 0.00000 0.00000 0.00000 0.00000 2.03389 A27 2.14703 -0.00000 0.00000 0.00000 0.00000 2.14703 A28 1.94581 -0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11044 -0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 -0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18266 -0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A44 2.18356 0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99298 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20822 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A65 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A67 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 0.00000 0.00000 0.00000 0.00000 2.08782 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A75 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 D1 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D2 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D3 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D4 3.12687 0.00000 0.00000 0.00000 0.00000 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2.29769 -0.00000 0.00000 -0.00003 -0.00003 2.29766 D24 0.14555 -0.00000 0.00000 -0.00003 -0.00003 0.14552 D25 -1.93166 -0.00000 0.00000 -0.00003 -0.00003 -1.93169 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20272 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00001 -0.00001 -1.30147 D32 -2.60509 -0.00000 0.00000 -0.00001 -0.00001 -2.60510 D33 -2.97224 -0.00000 0.00000 -0.00000 -0.00000 -2.97225 D34 0.80677 -0.00000 0.00000 -0.00000 -0.00000 0.80676 D35 -0.49686 -0.00000 0.00000 -0.00001 -0.00001 -0.49687 D36 -0.86949 -0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 -0.00000 0.00000 -0.00001 -0.00001 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 -0.00000 -0.00000 -0.06661 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 -0.00000 -0.00000 -2.87810 D48 0.27821 0.00000 0.00000 -0.00000 -0.00000 0.27820 D49 -0.28932 -0.00000 0.00000 -0.00000 -0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28820 -0.00000 0.00000 -0.00000 -0.00000 2.28819 D52 -0.83869 -0.00000 0.00000 -0.00001 -0.00001 -0.83869 D53 0.07751 0.00000 0.00000 0.00000 0.00000 0.07751 D54 3.07447 0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52756 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24706 -0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12654 -0.00000 0.00000 -0.00001 -0.00001 -0.12656 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19189 -0.00000 0.00000 -0.00001 -0.00001 1.19188 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96273 D79 -2.74184 -0.00000 0.00000 -0.00001 -0.00001 -2.74185 D80 0.38674 -0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00001 -0.00001 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D85 -3.01771 0.00000 0.00000 -0.00004 -0.00004 -3.01774 D86 0.12478 -0.00000 0.00000 -0.00004 -0.00004 0.12475 D87 0.13199 -0.00000 0.00000 -0.00004 -0.00004 0.13196 D88 -3.00870 -0.00000 0.00000 -0.00004 -0.00004 -3.00874 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 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 0.000031 0.000004 NO Predicted change in Energy=-1.906351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612484 5.315366 7.281423 2 9 0 -1.115673 7.945781 3.831353 3 9 0 3.888846 9.618393 3.864482 4 8 0 3.105098 5.629130 4.901137 5 1 0 3.257160 5.388172 3.965635 6 7 0 5.277058 7.434519 0.956567 7 7 0 4.369535 6.034428 2.467818 8 7 0 4.958082 7.079231 3.088888 9 7 0 2.047205 7.544768 8.477737 10 7 0 -0.367726 9.397635 15.460571 11 6 0 4.583866 6.293979 1.190480 12 6 0 5.490514 7.902984 2.173895 13 6 0 4.934246 7.174480 4.540278 14 6 0 3.530660 6.931669 5.060430 15 6 0 2.415895 8.011406 4.920369 16 6 0 1.057797 7.521378 4.582096 17 6 0 0.114232 8.377768 4.147373 18 6 0 0.348392 9.808769 4.259090 19 6 0 1.637485 10.186834 4.203001 20 6 0 2.661764 9.350705 4.358436 21 6 0 3.062546 7.583978 6.292785 22 6 0 2.279394 6.924847 7.358514 23 6 0 0.980506 5.534067 8.859932 24 6 0 1.311176 6.769199 9.346577 25 6 0 0.950137 7.317848 10.667415 26 6 0 0.332419 6.522223 11.641480 27 6 0 -0.010167 7.052488 12.875005 28 6 0 0.268353 8.396465 13.151360 29 6 0 0.890106 9.200401 12.190030 30 6 0 1.227009 8.659679 10.958165 31 6 0 -0.083990 8.951153 14.430563 32 1 0 4.227337 5.638162 0.409548 33 1 0 6.007527 8.813892 2.438667 34 1 0 0.825967 6.470176 4.700494 35 1 0 -0.477055 10.446093 4.570766 36 1 0 3.689878 8.376082 6.689433 37 1 0 0.405189 4.750904 9.331421 38 1 0 0.122477 5.476880 11.442757 39 1 0 -0.487399 6.433536 13.626252 40 1 0 1.104054 10.240016 12.411363 41 1 0 1.708272 9.272548 10.205426 42 1 0 5.317376 8.152134 4.821922 43 1 0 5.576969 6.395834 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124930 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827031 4.932161 4.195609 0.000000 5 H 3.701988 5.067649 4.278320 0.977931 0.000000 6 N 7.610763 7.028001 3.892609 4.851441 4.161972 7 N 5.593673 5.966574 3.876407 2.772023 1.974456 8 N 5.646379 6.180022 2.862193 2.969948 2.553723 9 N 2.567173 5.635023 5.382721 4.192954 5.145285 10 N 9.353320 11.743339 12.354612 11.737281 12.702329 11 C 6.847364 6.495184 4.322623 4.049415 3.206574 12 C 6.915326 6.811073 2.892412 4.277672 3.810837 13 C 4.690873 6.139952 2.742676 2.421592 2.516690 14 C 3.350320 4.911971 2.962613 1.379523 1.912004 15 C 3.672693 3.696247 2.422166 2.480042 2.915579 16 C 3.529948 2.338313 3.595453 2.806034 3.125346 17 C 4.630911 1.341323 3.983327 4.131398 4.341511 18 C 5.560854 2.407732 3.567461 5.047874 5.299880 19 C 5.762682 3.569359 2.346562 4.838796 5.070192 20 C 5.092033 4.064562 1.349584 3.786976 4.026221 21 C 2.868220 4.862825 3.273877 2.399984 3.205474 22 C 1.743887 5.000965 4.696146 2.898167 3.850848 23 C 1.714327 5.957931 7.077760 4.493883 5.399870 24 C 2.543477 6.139352 6.694450 4.927459 5.886309 25 C 3.989182 7.168934 7.759409 6.383227 7.345738 26 C 4.701613 8.069794 9.094842 7.342860 8.292092 27 C 6.077725 9.154658 10.147695 8.678329 9.634431 28 C 6.764320 9.432983 10.042271 9.152674 10.117329 29 C 6.301566 8.687042 8.859002 8.413567 9.368922 30 C 4.985122 7.535864 7.637071 7.028444 7.982465 31 C 8.197998 10.696653 11.307994 10.583765 11.548717 32 H 7.359642 6.751416 5.281418 4.629674 3.694522 33 H 7.416763 7.309800 2.677494 4.962919 4.650989 34 H 2.934857 2.588974 4.471177 2.437633 2.760698 35 H 6.167510 2.684422 4.499447 6.011996 6.316099 36 H 3.746198 5.607772 3.092454 3.329522 4.066193 37 H 2.445132 6.539955 8.106525 5.261958 6.109952 38 H 4.422998 8.097034 9.421673 7.191106 8.108112 39 H 6.776183 9.930844 11.161855 9.469991 10.413551 40 H 7.129303 9.154631 9.010587 9.037031 9.975299 41 H 4.921204 7.096745 6.714320 6.584914 7.511487 42 H 5.274716 6.512138 2.259935 3.356486 3.552070 43 H 4.719457 6.961880 3.799334 2.588716 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617663 6.142444 0.000000 10 N 15.687050 14.232513 13.667398 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816856 15.420326 12 C 1.321707 2.198747 1.341367 7.191879 14.597559 13 C 3.609449 2.431811 1.454707 4.896499 12.341237 14 C 4.488257 2.868865 2.438501 3.775515 11.377229 15 C 4.922477 3.706771 3.268943 3.606737 10.989360 16 C 5.563647 4.201047 4.199689 4.019390 11.130754 17 C 6.142128 5.140015 5.125376 4.814803 11.369295 18 C 6.390264 5.798612 5.483520 5.080221 11.231876 19 C 5.600095 5.264735 4.682394 5.041999 11.461962 20 C 4.699387 4.181938 3.470507 4.539574 11.508146 21 C 5.779413 4.328936 3.756698 2.409662 9.955121 22 C 7.087361 5.392628 5.042709 1.300335 8.874979 23 C 9.194306 7.252241 7.177297 2.307995 7.766165 24 C 9.303932 7.563781 7.249463 1.377726 6.863549 25 C 10.631859 8.976238 8.576400 2.459622 5.388564 26 C 11.808858 10.034557 9.739294 3.741038 4.831526 27 C 13.044151 11.337009 10.975076 4.879661 3.508947 28 C 13.218375 11.684904 11.179535 5.072717 2.596034 29 C 12.188288 10.800518 10.192083 4.226241 3.509627 30 C 10.859828 9.426208 8.851228 2.840470 4.833159 31 C 14.580452 13.093832 12.552298 6.477349 1.157915 32 H 2.151289 2.100887 3.128823 8.572269 16.179664 33 H 2.152411 3.226342 2.129125 7.332475 14.510499 34 H 5.895690 4.210890 4.476896 4.112631 11.214908 35 H 7.432485 6.882922 6.562960 5.482152 10.940707 36 H 6.022577 4.875173 4.031636 2.566610 9.718054 37 H 10.053610 8.029478 8.069644 3.351218 7.730199 38 H 11.847457 9.944742 9.784566 4.095374 5.635197 39 H 13.955352 12.176196 11.878814 5.845191 3.487826 40 H 12.509881 11.279380 10.571312 4.860794 3.489042 41 H 10.082459 8.799904 8.125086 2.466781 5.651722 42 H 3.931610 3.305281 2.069690 4.942459 12.126522 43 H 4.146900 2.792810 2.085987 5.114032 12.434263 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061084 3.621680 1.516433 0.000000 15 C 4.643461 4.124095 2.680859 1.558252 0.000000 16 C 5.044079 5.059055 3.892164 2.586815 1.482898 17 C 5.750046 5.746690 4.983454 3.820583 2.455484 18 C 6.301537 5.866982 5.296093 4.364250 2.818222 19 C 5.736791 4.917223 4.478467 3.862045 2.419303 20 C 4.803540 3.856156 3.151697 2.664491 1.473073 21 C 5.478323 4.791873 2.596580 1.470828 1.576190 22 C 6.614623 6.176433 3.879821 2.616659 2.672788 23 C 8.507772 8.405656 6.081318 4.784642 4.870083 24 C 8.801038 8.378527 6.032529 4.829448 4.728087 25 C 10.201206 9.648694 7.309958 6.184377 5.971433 26 C 11.284960 10.869574 8.487009 7.328480 7.192488 27 C 12.578101 12.062114 9.691738 8.580189 8.371472 28 C 12.888242 12.166316 9.869881 8.845984 8.515247 29 C 11.961658 11.098198 8.886963 7.934158 7.522613 30 C 10.595881 9.793542 7.559014 6.563239 6.187785 31 C 14.288082 13.505543 11.231963 10.244189 9.878074 32 H 1.080307 3.136552 4.463511 4.877420 5.409355 33 H 3.151943 1.080351 2.873391 4.068326 4.438767 34 H 5.145198 5.494966 4.171292 2.767290 2.225221 35 H 7.367450 6.915510 6.323493 5.352824 3.797247 36 H 5.947509 4.884281 2.758834 2.182964 2.210341 37 H 9.279943 9.328790 7.024324 5.724130 5.842191 38 H 11.210747 10.982423 8.583658 7.380124 7.363772 39 H 13.430772 13.001970 10.606515 9.474505 9.311884 40 H 12.393084 11.380181 9.274797 8.418420 7.924811 41 H 9.920191 8.982570 6.848555 5.939007 5.479328 42 H 4.144653 2.665351 1.087160 2.176873 2.906560 43 H 3.899535 3.168864 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365610 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731682 4.056136 3.629443 2.650218 22 C 3.091383 4.136464 4.653193 4.583652 3.877043 23 C 4.717549 5.571830 6.311925 6.615654 6.136516 24 C 4.830141 5.572423 6.004037 6.184099 5.776662 25 C 6.089674 6.658312 6.901697 7.105785 6.845831 26 C 7.166547 7.723490 8.080924 8.394257 8.152846 27 C 8.374530 8.828557 9.053156 9.367098 9.216994 28 C 8.649931 9.005326 9.004081 9.227842 9.162670 29 C 7.792811 8.121763 7.972664 8.082342 8.030892 30 C 6.479091 6.906854 6.853464 6.937790 6.789143 31 C 10.016998 10.301071 10.216718 10.444779 10.447323 32 H 5.568002 6.196323 6.874530 6.464367 5.641605 33 H 5.546594 6.151488 6.027398 4.908678 3.894587 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373178 3.697767 2.727720 37 H 5.536923 6.333495 7.163363 7.574205 7.140090 38 H 7.219659 7.850978 8.391744 8.768864 8.464167 39 H 9.239470 9.694903 9.991720 10.363399 10.213693 40 H 8.287977 8.528848 8.198570 8.225848 8.250271 41 H 5.925501 6.327844 6.123375 6.072070 5.924741 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721930 3.022165 2.507099 1.401213 27 C 7.283521 5.974116 4.405434 3.778360 2.421994 28 C 7.450350 6.306109 5.207383 4.267534 2.792531 29 C 6.489208 5.518315 4.953759 3.764739 2.421975 30 C 5.127582 4.132147 3.772637 2.485600 1.400608 31 C 8.831382 7.726926 6.621296 5.705640 4.230649 32 H 6.305189 7.330633 9.053273 9.468566 10.898864 33 H 5.003980 6.455413 8.789815 8.599751 9.773825 34 H 2.962808 3.063372 4.266275 4.680911 6.028110 35 H 4.866809 5.269603 6.682023 6.286946 6.999423 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212365 2.944664 38 H 6.293337 4.840449 2.722218 2.734422 2.162253 39 H 8.228328 6.868848 5.067701 4.654370 3.406352 40 H 6.951779 6.156546 5.896939 4.634909 3.406481 41 H 4.471475 3.734004 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199569 7.344291 43 H 3.083854 4.111743 6.089262 6.130082 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790082 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920917 13.241767 13.624815 12.751722 11.375625 33 H 11.052166 12.175071 12.160352 11.019367 9.770311 34 H 6.958706 8.237769 8.685543 7.971912 6.641777 35 H 8.126930 8.983035 8.853429 7.840539 6.847917 36 H 6.263553 7.328270 7.311891 6.226940 4.936418 37 H 2.911913 4.245798 5.282119 5.310820 4.312795 38 H 1.084578 2.133418 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603069 9.718235 9.743300 8.659596 7.392035 43 H 8.494860 9.710490 9.964000 9.061165 7.747541 31 32 33 34 35 31 C 0.000000 32 H 15.038362 0.000000 33 H 13.451060 4.167933 0.000000 34 H 10.082535 5.538392 6.120248 0.000000 35 H 9.980227 7.909693 7.018528 4.186002 0.000000 36 H 8.631216 6.871829 4.861295 3.973707 5.112438 37 H 6.624397 9.746582 9.767503 4.957664 7.475116 38 H 4.586959 11.773173 11.262465 6.851251 8.501575 39 H 2.673584 14.054986 13.153411 9.021941 9.904673 40 H 2.673908 13.227832 11.204131 8.587580 8.001083 41 H 4.600791 10.747729 8.889123 6.239874 6.156481 42 H 11.051660 5.193966 2.567905 4.797550 6.237048 43 H 11.325481 4.806532 3.519917 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612550 2.250490 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549902 6.332836 4.958746 4.300927 0.000000 41 H 4.134322 4.786143 4.295675 4.958125 2.483391 42 H 2.487268 7.485555 8.830596 10.684813 8.928100 43 H 3.236235 6.968635 8.521813 10.577374 9.502978 41 42 43 41 H 0.000000 42 H 6.577468 0.000000 43 H 7.124335 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270198 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7322939366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000004 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 1350. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 4 cycles NFock= 4 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 0.000000108 -0.000000248 -0.000001048 2 9 -0.000000212 0.000001125 0.000000363 3 9 -0.000000347 0.000001362 0.000000737 4 8 0.000000073 0.000000844 -0.000001083 5 1 -0.000000121 0.000001364 -0.000000809 6 7 -0.000000279 0.000002868 -0.000000425 7 7 -0.000000234 0.000001909 -0.000000703 8 7 -0.000000377 0.000001780 -0.000000504 9 7 0.000000033 -0.000000581 0.000000027 10 7 0.000000449 -0.000003747 0.000000993 11 6 -0.000000385 0.000002714 -0.000000498 12 6 -0.000000265 0.000002108 -0.000000174 13 6 -0.000000127 0.000001183 -0.000000381 14 6 -0.000000120 0.000000758 -0.000000335 15 6 -0.000000106 0.000001041 0.000000126 16 6 -0.000000185 0.000000959 0.000000045 17 6 -0.000000285 0.000000970 0.000000546 18 6 -0.000000343 0.000001074 0.000001074 19 6 -0.000000266 0.000001250 0.000001074 20 6 -0.000000330 0.000000984 0.000000804 21 6 -0.000000061 0.000000269 -0.000000118 22 6 0.000000132 -0.000000257 -0.000000204 23 6 0.000000335 -0.000000924 -0.000000818 24 6 0.000000254 -0.000001040 -0.000000313 25 6 0.000000274 -0.000001659 -0.000000022 26 6 0.000000429 -0.000002187 -0.000000421 27 6 0.000000379 -0.000002737 -0.000000006 28 6 0.000000365 -0.000002799 0.000000447 29 6 0.000000334 -0.000002200 0.000000717 30 6 0.000000218 -0.000001831 0.000000462 31 6 0.000000467 -0.000003400 0.000000821 32 1 -0.000000358 0.000002910 -0.000000950 33 1 -0.000000372 0.000002119 0.000000278 34 1 -0.000000082 0.000000903 -0.000000389 35 1 -0.000000333 0.000000823 0.000001407 36 1 -0.000000069 0.000000164 0.000000227 37 1 0.000000341 -0.000001108 -0.000001107 38 1 0.000000466 -0.000002018 -0.000000749 39 1 0.000000540 -0.000003019 -0.000000304 40 1 0.000000215 -0.000002420 0.000001209 41 1 0.000000120 -0.000001448 0.000000766 42 1 -0.000000201 0.000001083 0.000000018 43 1 -0.000000072 0.000001059 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 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 0.000000217 RMS 0.000000054 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.23D-11 DEPred=-1.91D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.96306076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.90542865D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 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-0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A23 2.00129 -0.00000 0.00000 0.00000 0.00000 2.00129 A24 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A25 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A26 2.03389 -0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 -0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A31 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 -0.00000 0.00000 0.00000 0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 -0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 A39 2.18267 0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 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-2.56116 D41 2.45296 -0.00000 0.00000 0.00000 0.00000 2.45296 D42 -0.06661 -0.00000 0.00000 0.00000 0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 -0.00000 -0.00000 0.07398 D44 2.66665 -0.00000 0.00000 -0.00000 -0.00000 2.66665 D45 -2.39358 0.00000 0.00000 -0.00000 -0.00000 -2.39358 D46 0.19909 0.00000 0.00000 -0.00000 -0.00000 0.19909 D47 -2.87810 -0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27820 -0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28819 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 0.00000 0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 -0.00000 0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12656 0.00000 0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 0.00000 0.00000 0.00000 3.00202 D77 1.19188 0.00000 0.00000 0.00000 0.00000 1.19188 D78 -1.96273 0.00000 0.00000 0.00000 0.00000 -1.96273 D79 -2.74185 0.00000 0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00001 0.00001 -3.12682 D84 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D85 -3.01774 0.00000 0.00000 0.00005 0.00005 -3.01769 D86 0.12475 0.00000 0.00000 0.00005 0.00005 0.12480 D87 0.13196 0.00000 0.00000 0.00005 0.00005 0.13201 D88 -3.00874 0.00000 0.00000 0.00005 0.00005 -3.00869 D89 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00001 0.00001 0.01696 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00001 0.00001 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00001 -0.00001 3.12911 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.118615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612476 5.315368 7.281421 2 9 0 -1.115668 7.945808 3.831356 3 9 0 3.888863 9.618384 3.864485 4 8 0 3.105088 5.629127 4.901136 5 1 0 3.257142 5.388173 3.965631 6 7 0 5.277067 7.434512 0.956568 7 7 0 4.369509 6.034436 2.467813 8 7 0 4.958079 7.079223 3.088888 9 7 0 2.047205 7.544767 8.477737 10 7 0 -0.367738 9.397632 15.460568 11 6 0 4.583847 6.293988 1.190476 12 6 0 5.490533 7.902967 2.173899 13 6 0 4.934246 7.174466 4.540278 14 6 0 3.530658 6.931663 5.060430 15 6 0 2.415901 8.011408 4.920372 16 6 0 1.057799 7.521390 4.582098 17 6 0 0.114240 8.377787 4.147376 18 6 0 0.348410 9.808786 4.259093 19 6 0 1.637505 10.186842 4.203003 20 6 0 2.661779 9.350705 4.358438 21 6 0 3.062550 7.583974 6.292786 22 6 0 2.279393 6.924846 7.358514 23 6 0 0.980499 5.534069 8.859930 24 6 0 1.311175 6.769200 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332471 6.522206 11.641500 27 6 0 -0.010118 7.052470 12.875025 28 6 0 0.268346 8.396463 13.151359 29 6 0 0.890047 9.200416 12.190008 30 6 0 1.226953 8.659694 10.958143 31 6 0 -0.084000 8.951151 14.430561 32 1 0 4.227303 5.638183 0.409541 33 1 0 6.007567 8.813861 2.438676 34 1 0 0.825961 6.470189 4.700498 35 1 0 -0.477033 10.446115 4.570769 36 1 0 3.689887 8.376072 6.689435 37 1 0 0.405176 4.750910 9.331417 38 1 0 0.122578 5.476850 11.442794 39 1 0 -0.487307 6.433505 13.626288 40 1 0 1.103952 10.240044 12.411325 41 1 0 1.708176 9.272575 10.205390 42 1 0 5.317383 8.152116 4.821925 43 1 0 5.576963 6.395814 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276736 0.000000 4 O 2.827029 4.932162 4.195607 0.000000 5 H 3.701984 5.067642 4.278316 0.977931 0.000000 6 N 7.610766 7.028008 3.892606 4.851445 4.161978 7 N 5.593667 5.966553 3.876389 2.772020 1.974456 8 N 5.646378 6.180019 2.862187 2.969949 2.553726 9 N 2.567174 5.635021 5.382721 4.192954 5.145283 10 N 9.353319 11.743329 12.354616 11.737281 12.702326 11 C 6.847361 6.495170 4.322608 4.049416 3.206577 12 C 6.915329 6.811086 2.892418 4.277677 3.810844 13 C 4.690870 6.139951 2.742673 2.421592 2.516692 14 C 3.350318 4.911971 2.962612 1.379523 1.912003 15 C 3.672694 3.696247 2.422166 2.480042 2.915575 16 C 3.529950 2.338312 3.595452 2.806035 3.125341 17 C 4.630914 1.341323 3.983327 4.131399 4.341504 18 C 5.560858 2.407732 3.567461 5.047875 5.299874 19 C 5.762686 3.569359 2.346562 4.838796 5.070187 20 C 5.092034 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000965 4.696146 2.898166 3.850846 23 C 1.714327 5.957933 7.077760 4.493881 5.399866 24 C 2.543478 6.139351 6.694450 4.927457 5.886306 25 C 3.989182 7.168932 7.759410 6.383225 7.345735 26 C 4.701613 8.069827 9.094846 7.342854 8.292086 27 C 6.077725 9.154684 10.147699 8.678324 9.634426 28 C 6.764318 9.432976 10.042274 9.152673 10.117327 29 C 6.301565 8.687002 8.859003 8.413570 9.368922 30 C 4.985121 7.535822 7.637071 7.028447 7.982465 31 C 8.197997 10.696645 11.307998 10.583764 11.548714 32 H 7.359637 6.751392 5.281399 4.629673 3.694522 33 H 7.416769 7.309826 2.677517 4.962925 4.650997 34 H 2.934857 2.588973 4.471176 2.437634 2.760693 35 H 6.167516 2.684422 4.499447 6.011997 6.316093 36 H 3.746197 5.607772 3.092455 3.329521 4.066192 37 H 2.445132 6.539955 8.106524 5.261956 6.109949 38 H 4.422997 8.097099 9.421677 7.191095 8.108102 39 H 6.776183 9.930891 11.161860 9.469984 10.413544 40 H 7.129302 9.154567 9.010587 9.037037 9.975301 41 H 4.921203 7.096669 6.714317 6.584921 7.511489 42 H 5.274713 6.512138 2.259934 3.356486 3.552072 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617656 6.142444 0.000000 10 N 15.687054 14.232508 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420323 12 C 1.321707 2.198747 1.341367 7.191884 14.597567 13 C 3.609449 2.431812 1.454707 4.896499 12.341241 14 C 4.488260 2.868858 2.438500 3.775515 11.377231 15 C 4.922481 3.706757 3.268941 3.606735 10.989359 16 C 5.563653 4.201030 4.199688 4.019387 11.130748 17 C 6.142134 5.139994 5.125373 4.814801 11.369288 18 C 6.390266 5.798589 5.483516 5.080221 11.231873 19 C 5.600095 5.264713 4.682389 5.042000 11.461964 20 C 4.699388 4.181919 3.470503 4.539574 11.508148 21 C 5.779415 4.328929 3.756696 2.409663 9.955123 22 C 7.087363 5.392622 5.042708 1.300336 8.874979 23 C 9.194308 7.252235 7.177296 2.307995 7.766163 24 C 9.303934 7.563774 7.249462 1.377726 6.863548 25 C 10.631862 8.976231 8.576400 2.459623 5.388563 26 C 11.808857 10.034547 9.739286 3.741035 4.831527 27 C 13.044151 11.337000 10.975071 4.879659 3.508947 28 C 13.218379 11.684898 11.179537 5.072718 2.596034 29 C 12.188294 10.800516 10.192092 4.226245 3.509628 30 C 10.859834 9.426205 8.851236 2.840474 4.833159 31 C 14.580456 13.093827 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510513 34 H 5.895699 4.210878 4.476897 4.112626 11.214899 35 H 7.432487 6.882899 6.562955 5.482153 10.940704 36 H 6.022577 4.875166 4.031634 2.566611 9.718059 37 H 10.053613 8.029473 8.069643 3.351218 7.730195 38 H 11.847452 9.944728 9.784550 4.095368 5.635198 39 H 13.955351 12.176185 11.878804 5.845189 3.487826 40 H 12.509890 11.279381 10.571326 4.860798 3.489042 41 H 10.082468 8.799905 8.125101 2.466789 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126527 43 H 4.146897 2.792816 2.085987 5.114034 12.434271 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643452 4.124104 2.680859 1.558252 0.000000 16 C 5.044069 5.059067 3.892164 2.586815 1.482898 17 C 5.750032 5.746703 4.983454 3.820583 2.455484 18 C 6.301519 5.866994 5.296093 4.364251 2.818222 19 C 5.736773 4.917232 4.478466 3.862046 2.419304 20 C 4.803525 3.856165 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596579 1.470828 1.576190 22 C 6.614619 6.176437 3.879820 2.616659 2.672787 23 C 8.507769 8.405659 6.081316 4.784640 4.870083 24 C 8.801034 8.378531 6.032528 4.829447 4.728086 25 C 10.201202 9.648699 7.309959 6.184377 5.971432 26 C 11.284954 10.869571 8.486998 7.328475 7.192494 27 C 12.578096 12.062114 9.691729 8.580185 8.371477 28 C 12.888238 12.166322 9.869884 8.845985 8.515245 29 C 11.961655 11.098211 8.886978 7.934163 7.522604 30 C 10.595878 9.793554 7.559029 6.563244 6.187775 31 C 14.288078 13.505550 11.231968 10.244191 9.878073 32 H 1.080307 3.136551 4.463510 4.877414 5.409341 33 H 3.151943 1.080351 2.873389 4.068334 4.438785 34 H 5.145193 5.494978 4.171292 2.767290 2.225221 35 H 7.367432 6.915521 6.323492 5.352824 3.797247 36 H 5.947504 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328794 7.024323 5.724129 5.842190 38 H 11.210739 10.982414 8.583634 7.380113 7.363784 39 H 13.430767 13.001966 10.606499 9.474499 9.311894 40 H 12.393082 11.380199 9.274821 8.418429 7.924797 41 H 9.920189 8.982589 6.848582 5.939017 5.479310 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899538 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091382 4.136465 4.653195 4.583655 3.877044 23 C 4.717549 5.571832 6.311930 6.615658 6.136518 24 C 4.830139 5.572423 6.004040 6.184102 5.776662 25 C 6.089671 6.658311 6.901698 7.105788 6.845832 26 C 7.166563 7.723517 8.080953 8.394279 8.152857 27 C 8.374542 8.828578 9.053182 9.367118 9.217004 28 C 8.649925 9.005321 9.004080 9.227845 9.162671 29 C 7.792788 8.121732 7.972634 8.082325 8.030884 30 C 6.479066 6.906820 6.853432 6.937770 6.789133 31 C 10.016993 10.301065 10.216716 10.444781 10.447325 32 H 5.567985 6.196299 6.874503 6.464341 5.641585 33 H 5.546616 6.151514 6.027425 4.908704 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333495 7.163366 7.574208 7.140090 38 H 7.219691 7.851028 8.391796 8.768900 8.464183 39 H 9.239492 9.694940 9.991761 10.363429 10.213708 40 H 8.287943 8.528798 8.198520 8.225817 8.250257 41 H 5.925457 6.327781 6.123311 6.072028 5.924720 42 H 4.312701 5.251537 5.268020 4.250256 2.950198 43 H 4.672539 5.867709 6.283112 5.519452 4.194237 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207381 4.267534 2.792530 29 C 6.489213 5.518318 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772634 2.485600 1.400608 31 C 8.831384 7.726926 6.621294 5.705639 4.230648 32 H 6.305182 7.330626 9.053268 9.468559 10.898856 33 H 5.003990 6.455422 8.789821 8.599758 9.773833 34 H 2.962807 3.063369 4.266273 4.680907 6.028104 35 H 4.866810 5.269606 6.682029 6.286950 6.999426 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931649 3.482963 1.080108 2.212364 2.944662 38 H 6.293329 4.840443 2.722221 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471485 3.734009 4.039332 2.676203 2.146871 42 H 2.751452 4.143653 6.478288 6.199568 7.344291 43 H 3.083855 4.111743 6.089260 6.130083 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241761 13.624807 12.751713 11.375616 33 H 11.052166 12.175073 12.160364 11.019388 9.770331 34 H 6.958718 8.237777 8.685535 7.971888 6.641751 35 H 8.126968 8.983068 8.853428 7.840503 6.847878 36 H 6.263546 7.328265 7.311895 6.226953 4.936431 37 H 2.911916 4.245798 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603055 9.718225 9.743303 8.659612 7.392052 43 H 8.494842 9.710477 9.964006 9.061189 7.747565 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082526 5.538381 6.120268 0.000000 35 H 9.980226 7.909665 7.018555 4.186002 0.000000 36 H 8.631220 6.871821 4.861302 3.973705 5.112440 37 H 6.624393 9.746578 9.767510 4.957661 7.475120 38 H 4.586959 11.773167 11.262455 6.851280 8.501639 39 H 2.673584 14.054981 13.153408 9.021959 9.904725 40 H 2.673909 13.227822 11.204159 8.587546 8.001019 41 H 4.600792 10.747719 8.889152 6.239832 6.156402 42 H 11.051664 5.193964 2.567905 4.797551 6.237048 43 H 11.325488 4.806536 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612534 2.250503 0.000000 39 H 8.327211 4.698251 2.460649 0.000000 40 H 6.549922 6.332827 4.958746 4.300927 0.000000 41 H 4.134348 4.786135 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830569 10.684796 8.928127 43 H 3.236237 6.968635 8.521777 10.577350 9.503016 41 42 43 41 H 0.000000 42 H 6.577499 0.000000 43 H 7.124379 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270203 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7326229473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3274 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000183 -0.000000153 -0.000000845 2 9 -0.000000230 0.000001106 0.000000409 3 9 -0.000000209 0.000001470 0.000000710 4 8 -0.000000071 0.000001050 -0.000000706 5 1 -0.000000041 0.000001249 -0.000001264 6 7 -0.000000542 0.000002601 -0.000000320 7 7 -0.000000128 0.000002144 -0.000000829 8 7 -0.000000206 0.000001726 -0.000000281 9 7 0.000000179 -0.000000720 -0.000000113 10 7 0.000000548 -0.000003884 0.000000803 11 6 -0.000000276 0.000002587 -0.000000883 12 6 -0.000000401 0.000002222 0.000000009 13 6 -0.000000226 0.000001164 -0.000000375 14 6 0.000000003 0.000001009 -0.000000372 15 6 -0.000000222 0.000000525 0.000000208 16 6 -0.000000226 0.000000929 0.000000001 17 6 -0.000000109 0.000001387 0.000000423 18 6 -0.000000348 0.000000813 0.000001130 19 6 -0.000000769 0.000001302 0.000001170 20 6 -0.000000070 0.000001076 0.000000740 21 6 -0.000000004 0.000000286 -0.000000056 22 6 -0.000000015 -0.000000133 -0.000000265 23 6 0.000000223 -0.000000967 -0.000000809 24 6 0.000000204 -0.000001091 -0.000000331 25 6 0.000000262 -0.000001680 0.000000002 26 6 0.000000323 -0.000002109 -0.000000256 27 6 0.000000438 -0.000002704 -0.000000193 28 6 0.000000448 -0.000002822 0.000000332 29 6 0.000000307 -0.000002395 0.000000806 30 6 0.000000274 -0.000001752 0.000000547 31 6 0.000000334 -0.000003162 0.000001063 32 1 -0.000000319 0.000002893 -0.000000996 33 1 -0.000000385 0.000002190 0.000000240 34 1 -0.000000085 0.000000846 -0.000000375 35 1 -0.000000219 0.000000809 0.000001363 36 1 -0.000000048 0.000000206 0.000000228 37 1 0.000000327 -0.000001159 -0.000001076 38 1 0.000000377 -0.000002063 -0.000000794 39 1 0.000000466 -0.000003015 -0.000000306 40 1 0.000000289 -0.000002410 0.000001244 41 1 0.000000200 -0.000001445 0.000000745 42 1 -0.000000182 0.000001053 0.000000014 43 1 -0.000000049 0.000001020 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003884 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000097 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= -4.55D-13 DEPred=-1.12D-11 R= 4.07D-02 Trust test= 4.07D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.99519425D-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: 0.13564 0.86436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 -0.00000 0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 0.00000 -0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74829 -0.00000 -0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 -0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 -0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04955 0.00000 0.00000 -0.00000 0.00000 2.04955 R41 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 1.79462 0.00000 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3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 -0.00000 0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 -0.00000 0.00001 0.00000 -0.12655 D76 3.00202 0.00000 -0.00000 0.00001 0.00000 3.00202 D77 1.19188 -0.00000 -0.00000 0.00001 0.00000 1.19189 D78 -1.96273 -0.00000 -0.00000 0.00001 0.00000 -1.96273 D79 -2.74184 -0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38673 -0.00000 -0.00000 0.00001 0.00000 0.38673 D81 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D82 -3.13931 0.00000 0.00000 -0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 -0.00001 0.00000 -0.00001 -3.12683 D84 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D85 -3.01769 -0.00000 -0.00005 -0.00000 -0.00005 -3.01774 D86 0.12480 -0.00000 -0.00004 -0.00000 -0.00005 0.12475 D87 0.13201 -0.00000 -0.00005 -0.00000 -0.00005 0.13196 D88 -3.00869 -0.00000 -0.00005 -0.00000 -0.00005 -3.00873 D89 -3.13357 0.00000 -0.00000 0.00000 -0.00000 -3.13357 D90 0.01696 -0.00000 -0.00001 0.00000 -0.00001 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00001 -0.00000 -0.00001 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 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=-6.397700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612494 5.315362 7.281427 2 9 0 -1.115672 7.945784 3.831365 3 9 0 3.888851 9.618389 3.864482 4 8 0 3.105099 5.629128 4.901138 5 1 0 3.257154 5.388173 3.965633 6 7 0 5.277056 7.434521 0.956564 7 7 0 4.369517 6.034438 2.467813 8 7 0 4.958079 7.079231 3.088885 9 7 0 2.047209 7.544766 8.477737 10 7 0 -0.367743 9.397640 15.460563 11 6 0 4.583849 6.293989 1.190475 12 6 0 5.490521 7.902979 2.173893 13 6 0 4.934248 7.174476 4.540275 14 6 0 3.530663 6.931666 5.060430 15 6 0 2.415899 8.011405 4.920373 16 6 0 1.057800 7.521379 4.582103 17 6 0 0.114235 8.377770 4.147382 18 6 0 0.348397 9.808771 4.259097 19 6 0 1.637490 10.186834 4.203006 20 6 0 2.661769 9.350703 4.358439 21 6 0 3.062553 7.583975 6.292786 22 6 0 2.279401 6.924844 7.358516 23 6 0 0.980514 5.534063 8.859935 24 6 0 1.311181 6.769198 9.346578 25 6 0 0.950138 7.317848 10.667414 26 6 0 0.332426 6.522221 11.641482 27 6 0 -0.010165 7.052488 12.875005 28 6 0 0.268345 8.396468 13.151356 29 6 0 0.890093 9.200405 12.190023 30 6 0 1.227000 8.659681 10.958160 31 6 0 -0.084003 8.951157 14.430557 32 1 0 4.227309 5.638180 0.409542 33 1 0 6.007547 8.813879 2.438667 34 1 0 0.825968 6.470177 4.700503 35 1 0 -0.477049 10.446095 4.570774 36 1 0 3.689887 8.376077 6.689434 37 1 0 0.405199 4.750901 9.331425 38 1 0 0.122493 5.476876 11.442762 39 1 0 -0.487392 6.433534 13.626254 40 1 0 1.104032 10.240023 12.411353 41 1 0 1.708258 9.272552 10.205419 42 1 0 5.317380 8.152128 4.821919 43 1 0 5.576971 6.395828 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067643 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892606 4.851443 4.161975 7 N 5.593668 5.966558 3.876394 2.772020 1.974455 8 N 5.646378 6.180019 2.862189 2.969948 2.553725 9 N 2.567173 5.635015 5.382720 4.192955 5.145284 10 N 9.353321 11.743318 12.354611 11.737282 12.702328 11 C 6.847361 6.495172 4.322612 4.049415 3.206575 12 C 6.915328 6.811081 2.892416 4.277675 3.810841 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696246 2.422166 2.480042 2.915576 16 C 3.529950 2.338312 3.595452 2.806035 3.125342 17 C 4.630914 1.341323 3.983327 4.131399 4.341505 18 C 5.560858 2.407731 3.567461 5.047875 5.299875 19 C 5.762686 3.569359 2.346561 4.838797 5.070188 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000963 4.696146 2.898167 3.850847 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139344 6.694449 4.927458 5.886308 25 C 3.989183 7.168922 7.759408 6.383227 7.345737 26 C 4.701613 8.069786 9.094841 7.342859 8.292090 27 C 6.077725 9.154646 10.147694 8.678329 9.634430 28 C 6.764320 9.432966 10.042270 9.152675 10.117328 29 C 6.301566 8.687020 8.859000 8.413568 9.368921 30 C 4.985122 7.535845 7.637069 7.028444 7.982464 31 C 8.197998 10.696634 11.307993 10.583766 11.548716 32 H 7.359638 6.751396 5.281404 4.629673 3.694521 33 H 7.416767 7.309818 2.677510 4.962923 4.650994 34 H 2.934857 2.588973 4.471177 2.437633 2.760694 35 H 6.167516 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607771 3.092455 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261956 6.109950 38 H 4.422997 8.097032 9.421673 7.191104 8.108109 39 H 6.776183 9.930835 11.161854 9.469990 10.413549 40 H 7.129303 9.154606 9.010585 9.037033 9.975298 41 H 4.921205 7.096721 6.714318 6.584915 7.511486 42 H 5.274713 6.512137 2.259934 3.356486 3.552071 43 H 4.719455 6.961879 3.799332 2.588716 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142444 0.000000 10 N 15.687052 14.232509 13.667400 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431812 1.454707 4.896501 12.341242 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922478 3.706760 3.268941 3.606733 10.989355 16 C 5.563650 4.201034 4.199687 4.019384 11.130743 17 C 6.142130 5.139998 5.125373 4.814796 11.369279 18 C 6.390263 5.798594 5.483516 5.080216 11.231862 19 C 5.600094 5.264718 4.682390 5.041996 11.461954 20 C 4.699386 4.181924 3.470503 4.539572 11.508141 21 C 5.779414 4.328930 3.756697 2.409663 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194307 7.252237 7.177297 2.307995 7.766165 24 C 9.303933 7.563776 7.249463 1.377726 6.863549 25 C 10.631860 8.976233 8.576401 2.459623 5.388564 26 C 11.808858 10.034552 9.739294 3.741037 4.831527 27 C 13.044152 11.337005 10.975077 4.879661 3.508948 28 C 13.218377 11.684900 11.179537 5.072718 2.596034 29 C 12.188289 10.800514 10.192086 4.226242 3.509628 30 C 10.859829 9.426203 8.851230 2.840471 4.833159 31 C 14.580454 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895695 4.210880 4.476896 4.112623 11.214895 35 H 7.432484 6.882904 6.562956 5.482148 10.940691 36 H 6.022577 4.875168 4.031635 2.566612 9.718058 37 H 10.053611 8.029474 8.069643 3.351218 7.730199 38 H 11.847458 9.944738 9.784565 4.095373 5.635197 39 H 13.955353 12.176192 11.878814 5.845191 3.487826 40 H 12.509883 11.279376 10.571315 4.860795 3.489042 41 H 10.082460 8.799900 8.125088 2.466782 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126527 43 H 4.146898 2.792815 2.085987 5.114037 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124101 2.680859 1.558252 0.000000 16 C 5.044070 5.059062 3.892164 2.586815 1.482898 17 C 5.750034 5.746698 4.983454 3.820583 2.455483 18 C 6.301522 5.866989 5.296093 4.364250 2.818222 19 C 5.736777 4.917229 4.478467 3.862046 2.419304 20 C 4.803528 3.856162 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507769 8.405658 6.081318 4.784641 4.870082 24 C 8.801034 8.378530 6.032530 4.829448 4.728084 25 C 10.201202 9.648698 7.309961 6.184377 5.971429 26 C 11.284956 10.869576 8.487011 7.328480 7.192485 27 C 12.578097 12.062118 9.691740 8.580189 8.371469 28 C 12.888238 12.166320 9.869885 8.845985 8.515242 29 C 11.961653 11.098203 8.886969 7.934159 7.522607 30 C 10.595877 9.793547 7.559019 6.563240 6.187780 31 C 14.288078 13.505548 11.231969 10.244191 9.878070 32 H 1.080307 3.136552 4.463511 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068332 4.438779 34 H 5.145193 5.494974 4.171292 2.767290 2.225221 35 H 7.367434 6.915517 6.323492 5.352825 3.797247 36 H 5.947505 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328792 7.024323 5.724129 5.842190 38 H 11.210744 10.982425 8.583657 7.380122 7.363771 39 H 13.430769 13.001972 10.606516 9.474505 9.311882 40 H 12.393079 11.380187 9.274805 8.418422 7.924804 41 H 9.920186 8.982576 6.848561 5.939009 5.479322 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091381 4.136463 4.653193 4.583653 3.877043 23 C 4.717547 5.571828 6.311925 6.615655 6.136516 24 C 4.830135 5.572417 6.004033 6.184097 5.776660 25 C 6.089666 6.658303 6.901689 7.105781 6.845828 26 C 7.166542 7.723484 8.080920 8.394255 8.152845 27 C 8.374523 8.828548 9.053150 9.367095 9.216991 28 C 8.649920 9.005313 9.004070 9.227835 9.162666 29 C 7.792798 8.121746 7.972648 8.082332 8.030886 30 C 6.479079 6.906838 6.853450 6.937781 6.789138 31 C 10.016987 10.301057 10.216705 10.444771 10.447319 32 H 5.567988 6.196304 6.874508 6.464347 5.641589 33 H 5.546609 6.151506 6.027416 4.908695 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219657 7.850977 8.391745 8.768866 8.464166 39 H 9.239464 9.694897 9.991716 10.363397 10.213691 40 H 8.287963 8.528828 8.198551 8.225836 8.250265 41 H 5.925487 6.327825 6.123357 6.072058 5.924734 42 H 4.312700 5.251537 5.268019 4.250255 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127583 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053268 9.468560 10.898857 33 H 5.003987 6.455420 8.789820 8.599757 9.773832 34 H 2.962807 3.063368 4.266271 4.680904 6.028100 35 H 4.866810 5.269605 6.682024 6.286942 6.999416 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840448 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896939 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344293 43 H 3.083855 4.111745 6.089263 6.130087 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241761 13.624807 12.751713 11.375617 33 H 11.052172 12.175077 12.160361 11.019378 9.770321 34 H 6.958698 8.237760 8.685531 7.971898 6.641763 35 H 8.126927 8.983029 8.853416 7.840521 6.847901 36 H 6.263554 7.328271 7.311894 6.226945 4.936422 37 H 2.911913 4.245797 5.282118 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718237 9.743304 8.659602 7.392041 43 H 8.494863 9.710496 9.964010 9.061177 7.747551 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451069 4.167932 0.000000 34 H 10.082523 5.538383 6.120262 0.000000 35 H 9.980213 7.909670 7.018546 4.186002 0.000000 36 H 8.631219 6.871823 4.861300 3.973705 5.112440 37 H 6.624397 9.746578 9.767508 4.957660 7.475118 38 H 4.586959 11.773168 11.262468 6.851247 8.501577 39 H 2.673584 14.054980 13.153417 9.021933 9.904669 40 H 2.673909 13.227823 11.204143 8.587565 8.001060 41 H 4.600792 10.747720 8.889134 6.239859 6.156460 42 H 11.051665 5.193965 2.567905 4.797550 6.237048 43 H 11.325492 4.806535 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559783 0.000000 38 H 6.612549 2.250491 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549908 6.332835 4.958746 4.300927 0.000000 41 H 4.134328 4.786142 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830594 10.684814 8.928108 43 H 3.236237 6.968636 8.521814 10.577378 9.502993 41 42 43 41 H 0.000000 42 H 6.577476 0.000000 43 H 7.124348 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327576777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3335 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2603 588. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000163 -0.000000213 -0.000000927 2 9 -0.000000241 0.000001137 0.000000372 3 9 -0.000000382 0.000001377 0.000000777 4 8 -0.000000034 0.000000846 -0.000000955 5 1 -0.000000090 0.000001351 -0.000000939 6 7 -0.000000383 0.000002748 -0.000000269 7 7 -0.000000275 0.000002024 -0.000000860 8 7 -0.000000189 0.000001831 -0.000000433 9 7 0.000000121 -0.000000697 0.000000049 10 7 0.000000484 -0.000003799 0.000000971 11 6 -0.000000342 0.000002548 -0.000000722 12 6 -0.000000337 0.000002242 -0.000000107 13 6 -0.000000098 0.000001174 -0.000000351 14 6 -0.000000100 0.000000891 -0.000000407 15 6 -0.000000153 0.000000917 0.000000164 16 6 -0.000000120 0.000000936 0.000000068 17 6 -0.000000293 0.000000966 0.000000477 18 6 -0.000000293 0.000001134 0.000001074 19 6 -0.000000213 0.000000985 0.000001148 20 6 -0.000000320 0.000001197 0.000000675 21 6 -0.000000065 0.000000343 -0.000000049 22 6 0.000000078 -0.000000166 -0.000000343 23 6 0.000000246 -0.000000867 -0.000000768 24 6 0.000000190 -0.000001096 -0.000000261 25 6 0.000000280 -0.000001686 -0.000000040 26 6 0.000000421 -0.000002114 -0.000000377 27 6 0.000000436 -0.000002797 -0.000000086 28 6 0.000000395 -0.000002794 0.000000427 29 6 0.000000317 -0.000002256 0.000000675 30 6 0.000000204 -0.000001827 0.000000530 31 6 0.000000431 -0.000003311 0.000000804 32 1 -0.000000342 0.000002899 -0.000000971 33 1 -0.000000383 0.000002110 0.000000263 34 1 -0.000000089 0.000000871 -0.000000391 35 1 -0.000000361 0.000000863 0.000001421 36 1 -0.000000061 0.000000166 0.000000222 37 1 0.000000337 -0.000001134 -0.000001098 38 1 0.000000451 -0.000002046 -0.000000735 39 1 0.000000547 -0.000003029 -0.000000289 40 1 0.000000210 -0.000002402 0.000001216 41 1 0.000000106 -0.000001426 0.000000771 42 1 -0.000000177 0.000001070 0.000000019 43 1 -0.000000075 0.000001032 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 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= -2.23D-11 DEPred=-6.40D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.79049263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77717 0.22283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 -0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 -0.00000 0.00000 2.32336 D62 -0.03067 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 -0.00000 0.00000 -0.00000 3.00202 D77 1.19189 0.00000 -0.00000 0.00000 0.00000 1.19189 D78 -1.96273 0.00000 -0.00000 0.00000 -0.00000 -1.96273 D79 -2.74184 0.00000 -0.00000 0.00000 0.00000 -2.74184 D80 0.38673 0.00000 -0.00000 0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00000 0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01774 0.00000 0.00001 -0.00000 0.00001 -3.01773 D86 0.12475 0.00000 0.00001 -0.00000 0.00001 0.12476 D87 0.13196 0.00000 0.00001 -0.00000 0.00001 0.13197 D88 -3.00873 0.00000 0.00001 -0.00000 0.00001 -3.00872 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 0.00000 0.00000 0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 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=-4.426823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612491 5.315362 7.281426 2 9 0 -1.115671 7.945789 3.831365 3 9 0 3.888854 9.618387 3.864483 4 8 0 3.105097 5.629127 4.901137 5 1 0 3.257151 5.388173 3.965632 6 7 0 5.277058 7.434520 0.956565 7 7 0 4.369514 6.034439 2.467812 8 7 0 4.958079 7.079229 3.088885 9 7 0 2.047209 7.544766 8.477737 10 7 0 -0.367744 9.397640 15.460563 11 6 0 4.583847 6.293991 1.190474 12 6 0 5.490524 7.902977 2.173894 13 6 0 4.934248 7.174473 4.540275 14 6 0 3.530662 6.931664 5.060430 15 6 0 2.415900 8.011405 4.920373 16 6 0 1.057800 7.521381 4.582103 17 6 0 0.114236 8.377774 4.147382 18 6 0 0.348400 9.808774 4.259098 19 6 0 1.637494 10.186835 4.203006 20 6 0 2.661771 9.350703 4.358439 21 6 0 3.062553 7.583974 6.292786 22 6 0 2.279400 6.924844 7.358516 23 6 0 0.980512 5.534064 8.859935 24 6 0 1.311180 6.769198 9.346578 25 6 0 0.950137 7.317847 10.667414 26 6 0 0.332436 6.522218 11.641486 27 6 0 -0.010155 7.052484 12.875009 28 6 0 0.268344 8.396468 13.151356 29 6 0 0.890082 9.200408 12.190019 30 6 0 1.226989 8.659684 10.958156 31 6 0 -0.084004 8.951157 14.430557 32 1 0 4.227305 5.638183 0.409540 33 1 0 6.007552 8.813875 2.438669 34 1 0 0.825967 6.470179 4.700502 35 1 0 -0.477045 10.446099 4.570775 36 1 0 3.689888 8.376075 6.689435 37 1 0 0.405195 4.750902 9.331424 38 1 0 0.122512 5.476870 11.442770 39 1 0 -0.487374 6.433528 13.626261 40 1 0 1.104014 10.240028 12.411346 41 1 0 1.708240 9.272557 10.205412 42 1 0 5.317381 8.152125 4.821920 43 1 0 5.576969 6.395824 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827030 4.932162 4.195608 0.000000 5 H 3.701986 5.067643 4.278317 0.977931 0.000000 6 N 7.610766 7.028005 3.892605 4.851444 4.161977 7 N 5.593669 5.966556 3.876392 2.772021 1.974456 8 N 5.646378 6.180019 2.862188 2.969949 2.553725 9 N 2.567174 5.635016 5.382720 4.192955 5.145284 10 N 9.353320 11.743318 12.354612 11.737282 12.702328 11 C 6.847362 6.495171 4.322610 4.049416 3.206576 12 C 6.915329 6.811083 2.892417 4.277676 3.810843 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915575 16 C 3.529951 2.338313 3.595452 2.806035 3.125341 17 C 4.630915 1.341323 3.983327 4.131399 4.341504 18 C 5.560858 2.407732 3.567461 5.047875 5.299874 19 C 5.762686 3.569359 2.346561 4.838796 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000964 4.696146 2.898167 3.850846 23 C 1.714327 5.957929 7.077760 4.493882 5.399867 24 C 2.543478 6.139345 6.694449 4.927458 5.886307 25 C 3.989182 7.168923 7.759408 6.383227 7.345737 26 C 4.701613 8.069793 9.094842 7.342858 8.292090 27 C 6.077725 9.154653 10.147695 8.678328 9.634429 28 C 6.764319 9.432966 10.042270 9.152674 10.117328 29 C 6.301566 8.687014 8.859000 8.413569 9.368921 30 C 4.985122 7.535838 7.637069 7.028445 7.982464 31 C 8.197998 10.696634 11.307993 10.583766 11.548716 32 H 7.359639 6.751394 5.281402 4.629673 3.694522 33 H 7.416768 7.309821 2.677512 4.962924 4.650995 34 H 2.934858 2.588973 4.471176 2.437633 2.760693 35 H 6.167516 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607772 3.092455 3.329521 4.066193 37 H 2.445132 6.539953 8.106524 5.261957 6.109950 38 H 4.422997 8.097046 9.421673 7.191103 8.108108 39 H 6.776183 9.930845 11.161855 9.469989 10.413548 40 H 7.129303 9.154595 9.010585 9.037034 9.975299 41 H 4.921204 7.096708 6.714318 6.584917 7.511486 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719455 6.961879 3.799332 2.588716 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142444 0.000000 10 N 15.687052 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896501 12.341243 14 C 4.488259 2.868859 2.438500 3.775516 11.377231 15 C 4.922479 3.706758 3.268941 3.606734 10.989355 16 C 5.563651 4.201032 4.199687 4.019384 11.130742 17 C 6.142131 5.139996 5.125373 4.814797 11.369279 18 C 6.390264 5.798592 5.483516 5.080216 11.231861 19 C 5.600094 5.264716 4.682389 5.041996 11.461954 20 C 4.699386 4.181921 3.470503 4.539572 11.508142 21 C 5.779414 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563776 7.249463 1.377726 6.863549 25 C 10.631861 8.976233 8.576401 2.459623 5.388564 26 C 11.808858 10.034552 9.739293 3.741037 4.831527 27 C 13.044152 11.337005 10.975076 4.879660 3.508948 28 C 13.218377 11.684900 11.179537 5.072718 2.596034 29 C 12.188290 10.800514 10.192087 4.226242 3.509628 30 C 10.859830 9.426203 8.851231 2.840471 4.833159 31 C 14.580454 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179656 33 H 2.152411 3.226342 2.129124 7.332483 14.510510 34 H 5.895697 4.210879 4.476897 4.112624 11.214895 35 H 7.432485 6.882902 6.562955 5.482148 10.940690 36 H 6.022577 4.875167 4.031635 2.566612 9.718059 37 H 10.053612 8.029474 8.069644 3.351218 7.730198 38 H 11.847457 9.944736 9.784562 4.095372 5.635198 39 H 13.955353 12.176191 11.878813 5.845191 3.487826 40 H 12.509884 11.279377 10.571317 4.860795 3.489042 41 H 10.082461 8.799900 8.125091 2.466784 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126528 43 H 4.146898 2.792816 2.085987 5.114037 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124102 2.680859 1.558252 0.000000 16 C 5.044070 5.059064 3.892164 2.586815 1.482898 17 C 5.750033 5.746700 4.983454 3.820583 2.455484 18 C 6.301521 5.866990 5.296093 4.364250 2.818222 19 C 5.736775 4.917230 4.478466 3.862046 2.419303 20 C 4.803527 3.856163 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870083 24 C 8.801035 8.378530 6.032530 4.829448 4.728084 25 C 10.201202 9.648698 7.309961 6.184377 5.971429 26 C 11.284956 10.869576 8.487008 7.328479 7.192487 27 C 12.578097 12.062117 9.691738 8.580188 8.371470 28 C 12.888238 12.166321 9.869885 8.845985 8.515242 29 C 11.961653 11.098205 8.886972 7.934160 7.522606 30 C 10.595877 9.793548 7.559022 6.563241 6.187778 31 C 14.288078 13.505548 11.231969 10.244191 9.878070 32 H 1.080307 3.136552 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145192 5.494975 4.171292 2.767290 2.225221 35 H 7.367433 6.915518 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279942 9.328793 7.024324 5.724130 5.842190 38 H 11.210744 10.982423 8.583653 7.380121 7.363773 39 H 13.430769 13.001971 10.606513 9.474504 9.311884 40 H 12.393080 11.380189 9.274809 8.418424 7.924802 41 H 9.920186 8.982578 6.848566 5.939010 5.479318 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091381 4.136463 4.653193 4.583653 3.877043 23 C 4.717547 5.571829 6.311926 6.615655 6.136516 24 C 4.830136 5.572417 6.004034 6.184097 5.776660 25 C 6.089667 6.658303 6.901690 7.105781 6.845828 26 C 7.166546 7.723490 8.080926 8.394259 8.152847 27 C 8.374526 8.828553 9.053155 9.367099 9.216993 28 C 8.649920 9.005312 9.004069 9.227835 9.162666 29 C 7.792795 8.121741 7.972642 8.082328 8.030885 30 C 6.479075 6.906832 6.853444 6.937777 6.789136 31 C 10.016987 10.301057 10.216705 10.444771 10.447319 32 H 5.567987 6.196302 6.874506 6.464344 5.641587 33 H 5.546611 6.151509 6.027420 4.908698 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219664 7.850987 8.391755 8.768872 8.464170 39 H 9.239469 9.694905 9.991724 10.363402 10.213694 40 H 8.287957 8.528819 8.198541 8.225829 8.250261 41 H 5.925479 6.327813 6.123344 6.072050 5.924730 42 H 4.312700 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867710 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053269 9.468560 10.898857 33 H 5.003988 6.455420 8.789821 8.599757 9.773832 34 H 2.962807 3.063369 4.266272 4.680904 6.028101 35 H 4.866810 5.269604 6.682025 6.286943 6.999415 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471479 3.734006 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344293 43 H 3.083855 4.111745 6.089263 6.130086 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723068 32 H 11.920912 13.241761 13.624807 12.751713 11.375617 33 H 11.052171 12.175077 12.160362 11.019380 9.770323 34 H 6.958702 8.237763 8.685531 7.971895 6.641760 35 H 8.126934 8.983034 8.853415 7.840513 6.847893 36 H 6.263552 7.328270 7.311894 6.226946 4.936424 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603067 9.718235 9.743304 8.659604 7.392043 43 H 8.494860 9.710493 9.964010 9.061181 7.747555 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082523 5.538382 6.120264 0.000000 35 H 9.980212 7.909668 7.018549 4.186002 0.000000 36 H 8.631220 6.871822 4.861301 3.973705 5.112440 37 H 6.624396 9.746579 9.767509 4.957660 7.475118 38 H 4.586959 11.773169 11.262466 6.851254 8.501589 39 H 2.673585 14.054981 13.153415 9.021939 9.904679 40 H 2.673909 13.227822 11.204146 8.587560 8.001047 41 H 4.600792 10.747719 8.889138 6.239853 6.156444 42 H 11.051666 5.193965 2.567905 4.797550 6.237048 43 H 11.325492 4.806536 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612545 2.250494 0.000000 39 H 8.327218 4.698249 2.460648 0.000000 40 H 6.549911 6.332833 4.958746 4.300927 0.000000 41 H 4.134333 4.786141 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830589 10.684810 8.928112 43 H 3.236237 6.968636 8.521807 10.577373 9.502999 41 42 43 41 H 0.000000 42 H 6.577481 0.000000 43 H 7.124356 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327335521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000007 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3155 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3403. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 326. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000173 -0.000000179 -0.000000928 2 9 -0.000000239 0.000001126 0.000000385 3 9 -0.000000332 0.000001405 0.000000751 4 8 -0.000000037 0.000000914 -0.000000907 5 1 -0.000000079 0.000001322 -0.000001015 6 7 -0.000000416 0.000002731 -0.000000268 7 7 -0.000000215 0.000002021 -0.000000827 8 7 -0.000000217 0.000001803 -0.000000412 9 7 0.000000101 -0.000000659 -0.000000045 10 7 0.000000482 -0.000003792 0.000000973 11 6 -0.000000319 0.000002571 -0.000000729 12 6 -0.000000359 0.000002227 -0.000000100 13 6 -0.000000139 0.000001171 -0.000000372 14 6 -0.000000091 0.000000877 -0.000000362 15 6 -0.000000174 0.000000868 0.000000151 16 6 -0.000000145 0.000000932 0.000000055 17 6 -0.000000237 0.000001053 0.000000479 18 6 -0.000000312 0.000001032 0.000001075 19 6 -0.000000320 0.000001131 0.000001146 20 6 -0.000000285 0.000001107 0.000000721 21 6 -0.000000049 0.000000311 -0.000000060 22 6 0.000000084 -0.000000187 -0.000000297 23 6 0.000000245 -0.000000920 -0.000000808 24 6 0.000000228 -0.000001104 -0.000000292 25 6 0.000000285 -0.000001675 -0.000000037 26 6 0.000000354 -0.000002130 -0.000000289 27 6 0.000000445 -0.000002562 -0.000000052 28 6 0.000000375 -0.000002750 0.000000541 29 6 0.000000242 -0.000002398 0.000000879 30 6 0.000000238 -0.000001754 0.000000556 31 6 0.000000502 -0.000003434 0.000000538 32 1 -0.000000345 0.000002900 -0.000000980 33 1 -0.000000383 0.000002133 0.000000257 34 1 -0.000000090 0.000000869 -0.000000384 35 1 -0.000000332 0.000000851 0.000001406 36 1 -0.000000066 0.000000184 0.000000228 37 1 0.000000332 -0.000001143 -0.000001087 38 1 0.000000413 -0.000002062 -0.000000778 39 1 0.000000520 -0.000003015 -0.000000342 40 1 0.000000253 -0.000002439 0.000001202 41 1 0.000000159 -0.000001442 0.000000751 42 1 -0.000000175 0.000001074 0.000000022 43 1 -0.000000071 0.000001030 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 RMS 0.000001121 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 0.000000032 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= 1.46D-11 DEPred=-4.43D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.64635278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41394 0.58606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55034 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 R28 2.74828 0.00000 -0.00000 0.00000 0.00000 2.74829 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 -0.00000 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A3 1.79462 0.00000 0.00000 -0.00000 0.00000 1.79462 A4 1.79465 0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 -0.00000 0.00000 -0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 -0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 0.00000 2.12491 A12 1.92463 -0.00000 -0.00000 0.00000 -0.00000 1.92463 A13 2.21663 0.00000 -0.00000 0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 0.00000 1.88765 A17 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 -0.00000 0.00000 -0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 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-0.00000 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 -0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.225454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612496 5.315361 7.281428 2 9 0 -1.115671 7.945787 3.831368 3 9 0 3.888852 9.618387 3.864482 4 8 0 3.105098 5.629127 4.901137 5 1 0 3.257151 5.388173 3.965632 6 7 0 5.277057 7.434521 0.956564 7 7 0 4.369513 6.034440 2.467811 8 7 0 4.958078 7.079230 3.088884 9 7 0 2.047209 7.544766 8.477738 10 7 0 -0.367746 9.397641 15.460562 11 6 0 4.583845 6.293992 1.190473 12 6 0 5.490523 7.902978 2.173893 13 6 0 4.934248 7.174474 4.540274 14 6 0 3.530663 6.931665 5.060430 15 6 0 2.415900 8.011405 4.920373 16 6 0 1.057800 7.521380 4.582104 17 6 0 0.114235 8.377772 4.147383 18 6 0 0.348399 9.808772 4.259099 19 6 0 1.637493 10.186834 4.203006 20 6 0 2.661771 9.350703 4.358439 21 6 0 3.062554 7.583974 6.292786 22 6 0 2.279402 6.924844 7.358517 23 6 0 0.980516 5.534063 8.859936 24 6 0 1.311182 6.769197 9.346579 25 6 0 0.950138 7.317847 10.667414 26 6 0 0.332430 6.522219 11.641484 27 6 0 -0.010161 7.052486 12.875007 28 6 0 0.268343 8.396468 13.151355 29 6 0 0.890087 9.200407 12.190020 30 6 0 1.226995 8.659683 10.958158 31 6 0 -0.084006 8.951158 14.430556 32 1 0 4.227303 5.638185 0.409540 33 1 0 6.007552 8.813875 2.438668 34 1 0 0.825968 6.470178 4.700505 35 1 0 -0.477046 10.446097 4.570776 36 1 0 3.689889 8.376076 6.689434 37 1 0 0.405200 4.750900 9.331425 38 1 0 0.122502 5.476873 11.442766 39 1 0 -0.487385 6.433532 13.626257 40 1 0 1.104022 10.240026 12.411349 41 1 0 1.708250 9.272554 10.205416 42 1 0 5.317381 8.152126 4.821919 43 1 0 5.576970 6.395825 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067642 4.278316 0.977931 0.000000 6 N 7.610766 7.028006 3.892605 4.851445 4.161977 7 N 5.593668 5.966555 3.876391 2.772021 1.974456 8 N 5.646378 6.180019 2.862187 2.969949 2.553726 9 N 2.567173 5.635014 5.382721 4.192955 5.145284 10 N 9.353320 11.743314 12.354612 11.737282 12.702328 11 C 6.847362 6.495170 4.322608 4.049416 3.206576 12 C 6.915329 6.811084 2.892416 4.277676 3.810843 13 C 4.690870 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915575 16 C 3.529951 2.338313 3.595452 2.806035 3.125341 17 C 4.630915 1.341323 3.983327 4.131399 4.341504 18 C 5.560859 2.407732 3.567461 5.047875 5.299874 19 C 5.762687 3.569359 2.346561 4.838796 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000963 4.696146 2.898166 3.850846 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139343 6.694450 4.927458 5.886307 25 C 3.989182 7.168920 7.759408 6.383227 7.345736 26 C 4.701613 8.069787 9.094842 7.342859 8.292090 27 C 6.077725 9.154646 10.147695 8.678328 9.634429 28 C 6.764319 9.432963 10.042270 9.152674 10.117328 29 C 6.301566 8.687014 8.859001 8.413568 9.368921 30 C 4.985122 7.535839 7.637070 7.028445 7.982464 31 C 8.197998 10.696631 11.307994 10.583766 11.548715 32 H 7.359638 6.751393 5.281400 4.629673 3.694522 33 H 7.416768 7.309823 2.677513 4.962924 4.650996 34 H 2.934858 2.588973 4.471177 2.437633 2.760693 35 H 6.167518 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607772 3.092456 3.329522 4.066193 37 H 2.445132 6.539953 8.106524 5.261956 6.109949 38 H 4.422997 8.097036 9.421673 7.191103 8.108108 39 H 6.776183 9.930836 11.161855 9.469990 10.413548 40 H 7.129303 9.154598 9.010586 9.037033 9.975298 41 H 4.921204 7.096713 6.714319 6.584916 7.511486 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142445 0.000000 10 N 15.687052 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896501 12.341244 14 C 4.488260 2.868859 2.438500 3.775516 11.377231 15 C 4.922479 3.706758 3.268941 3.606733 10.989354 16 C 5.563651 4.201031 4.199687 4.019383 11.130740 17 C 6.142131 5.139995 5.125373 4.814795 11.369276 18 C 6.390264 5.798590 5.483516 5.080216 11.231860 19 C 5.600093 5.264714 4.682388 5.041996 11.461953 20 C 4.699386 4.181920 3.470502 4.539572 11.508141 21 C 5.779414 4.328930 3.756697 2.409663 9.955122 22 C 7.087363 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252236 7.177297 2.307995 7.766164 24 C 9.303933 7.563775 7.249463 1.377726 6.863549 25 C 10.631861 8.976233 8.576401 2.459623 5.388564 26 C 11.808859 10.034552 9.739294 3.741037 4.831527 27 C 13.044152 11.337005 10.975077 4.879661 3.508947 28 C 13.218377 11.684900 11.179538 5.072718 2.596034 29 C 12.188290 10.800514 10.192087 4.226242 3.509628 30 C 10.859830 9.426203 8.851231 2.840471 4.833159 31 C 14.580454 13.093828 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179656 33 H 2.152411 3.226342 2.129124 7.332484 14.510511 34 H 5.895697 4.210879 4.476897 4.112622 11.214893 35 H 7.432484 6.882900 6.562955 5.482147 10.940688 36 H 6.022577 4.875167 4.031635 2.566612 9.718059 37 H 10.053612 8.029474 8.069643 3.351218 7.730198 38 H 11.847458 9.944737 9.784564 4.095372 5.635197 39 H 13.955353 12.176191 11.878814 5.845191 3.487826 40 H 12.509883 11.279376 10.571317 4.860795 3.489042 41 H 10.082461 8.799900 8.125090 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126529 43 H 4.146898 2.792816 2.085987 5.114038 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124102 2.680859 1.558252 0.000000 16 C 5.044069 5.059065 3.892164 2.586815 1.482898 17 C 5.750032 5.746701 4.983454 3.820583 2.455484 18 C 6.301519 5.866991 5.296093 4.364250 2.818222 19 C 5.736773 4.917230 4.478466 3.862046 2.419303 20 C 4.803526 3.856163 3.151696 2.664491 1.473072 21 C 5.478319 4.791877 2.596580 1.470828 1.576190 22 C 6.614620 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378531 6.032530 4.829448 4.728084 25 C 10.201202 9.648699 7.309961 6.184377 5.971429 26 C 11.284956 10.869577 8.487010 7.328479 7.192485 27 C 12.578097 12.062118 9.691740 8.580189 8.371469 28 C 12.888237 12.166321 9.869886 8.845985 8.515241 29 C 11.961653 11.098205 8.886971 7.934160 7.522606 30 C 10.595876 9.793548 7.559021 6.563241 6.187778 31 C 14.288077 13.505549 11.231970 10.244191 9.878069 32 H 1.080307 3.136552 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068333 4.438782 34 H 5.145193 5.494976 4.171292 2.767290 2.225221 35 H 7.367432 6.915518 6.323492 5.352825 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982424 8.583655 7.380121 7.363771 39 H 13.430769 13.001973 10.606516 9.474504 9.311882 40 H 12.393079 11.380189 9.274808 8.418423 7.924802 41 H 9.920185 8.982578 6.848564 5.939010 5.479320 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056138 3.629444 2.650219 22 C 3.091381 4.136463 4.653193 4.583653 3.877043 23 C 4.717547 5.571828 6.311926 6.615655 6.136516 24 C 4.830134 5.572416 6.004033 6.184097 5.776660 25 C 6.089665 6.658301 6.901689 7.105781 6.845828 26 C 7.166542 7.723485 8.080922 8.394256 8.152845 27 C 8.374523 8.828548 9.053151 9.367096 9.216992 28 C 8.649918 9.005310 9.004068 9.227835 9.162665 29 C 7.792795 8.121741 7.972644 8.082330 8.030885 30 C 6.479075 6.906834 6.853446 6.937779 6.789137 31 C 10.016985 10.301054 10.216703 10.444771 10.447319 32 H 5.567986 6.196300 6.874504 6.464342 5.641586 33 H 5.546612 6.151510 6.027421 4.908699 3.894606 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727722 37 H 5.536921 6.333494 7.163364 7.574207 7.140090 38 H 7.219658 7.850980 8.391749 8.768868 8.464167 39 H 9.239465 9.694898 9.991718 10.363399 10.213692 40 H 8.287958 8.528822 8.198545 8.225832 8.250263 41 H 5.925482 6.327818 6.123350 6.072054 5.924732 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672539 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022164 2.507098 1.401213 27 C 7.283521 5.974115 4.405433 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305183 7.330627 9.053268 9.468560 10.898857 33 H 5.003988 6.455421 8.789821 8.599758 9.773833 34 H 2.962807 3.063367 4.266270 4.680902 6.028099 35 H 4.866810 5.269605 6.682025 6.286942 6.999414 36 H 1.085497 2.131483 4.486515 3.911614 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344294 43 H 3.083855 4.111745 6.089262 6.130087 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624807 12.751712 11.375616 33 H 11.052173 12.175078 12.160363 11.019380 9.770323 34 H 6.958698 8.237759 8.685529 7.971895 6.641760 35 H 8.126929 8.983030 8.853413 7.840515 6.847896 36 H 6.263554 7.328271 7.311895 6.226946 4.936423 37 H 2.911913 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603069 9.718237 9.743305 8.659604 7.392043 43 H 8.494863 9.710496 9.964012 9.061180 7.747554 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451071 4.167932 0.000000 34 H 10.082520 5.538382 6.120265 0.000000 35 H 9.980210 7.909666 7.018550 4.186002 0.000000 36 H 8.631220 6.871822 4.861301 3.973705 5.112441 37 H 6.624396 9.746578 9.767509 4.957659 7.475119 38 H 4.586959 11.773168 11.262468 6.851248 8.501582 39 H 2.673584 14.054980 13.153417 9.021933 9.904672 40 H 2.673909 13.227821 11.204146 8.587560 8.001052 41 H 4.600792 10.747719 8.889138 6.239854 6.156451 42 H 11.051667 5.193964 2.567905 4.797550 6.237048 43 H 11.325494 4.806536 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612548 2.250492 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549910 6.332834 4.958746 4.300927 0.000000 41 H 4.134331 4.786142 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830592 10.684813 8.928111 43 H 3.236237 6.968636 8.521811 10.577377 9.502997 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124353 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328038231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2971 863. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1305. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 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 0.000000153 -0.000000168 -0.000000915 2 9 -0.000000230 0.000001133 0.000000374 3 9 -0.000000325 0.000001400 0.000000758 4 8 -0.000000034 0.000000906 -0.000000909 5 1 -0.000000077 0.000001321 -0.000001010 6 7 -0.000000409 0.000002723 -0.000000284 7 7 -0.000000222 0.000002034 -0.000000833 8 7 -0.000000221 0.000001804 -0.000000400 9 7 0.000000156 -0.000000660 -0.000000048 10 7 0.000000489 -0.000003790 0.000000985 11 6 -0.000000320 0.000002566 -0.000000731 12 6 -0.000000359 0.000002224 -0.000000092 13 6 -0.000000138 0.000001171 -0.000000370 14 6 -0.000000086 0.000000893 -0.000000377 15 6 -0.000000167 0.000000855 0.000000159 16 6 -0.000000150 0.000000936 0.000000052 17 6 -0.000000242 0.000001062 0.000000472 18 6 -0.000000314 0.000001039 0.000001090 19 6 -0.000000357 0.000001120 0.000001150 20 6 -0.000000268 0.000001119 0.000000711 21 6 -0.000000055 0.000000310 -0.000000043 22 6 0.000000074 -0.000000178 -0.000000310 23 6 0.000000231 -0.000000943 -0.000000817 24 6 0.000000221 -0.000001116 -0.000000300 25 6 0.000000280 -0.000001679 -0.000000040 26 6 0.000000375 -0.000002171 -0.000000248 27 6 0.000000503 -0.000002513 -0.000000012 28 6 0.000000363 -0.000002730 0.000000580 29 6 0.000000166 -0.000002414 0.000000908 30 6 0.000000203 -0.000001700 0.000000552 31 6 0.000000520 -0.000003473 0.000000446 32 1 -0.000000340 0.000002900 -0.000000978 33 1 -0.000000380 0.000002135 0.000000259 34 1 -0.000000090 0.000000869 -0.000000389 35 1 -0.000000323 0.000000844 0.000001403 36 1 -0.000000064 0.000000178 0.000000224 37 1 0.000000326 -0.000001139 -0.000001088 38 1 0.000000456 -0.000002074 -0.000000765 39 1 0.000000568 -0.000003035 -0.000000338 40 1 0.000000217 -0.000002434 0.000001172 41 1 0.000000121 -0.000001428 0.000000726 42 1 -0.000000177 0.000001071 0.000000020 43 1 -0.000000074 0.000001032 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 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 0.000000290 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= 1.59D-11 DEPred=-3.23D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.79970172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50417 0.49583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 -0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 0.00000 -0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 -0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 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0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 1.79462 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3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 -0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 -0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 -0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 -0.00000 -0.00000 -0.12655 D76 3.00202 -0.00000 -0.00000 -0.00000 -0.00000 3.00202 D77 1.19189 0.00000 -0.00000 -0.00000 -0.00000 1.19189 D78 -1.96273 0.00000 -0.00000 -0.00000 -0.00000 -1.96273 D79 -2.74184 0.00000 -0.00000 -0.00000 -0.00000 -2.74184 D80 0.38673 0.00000 -0.00000 -0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01773 0.00000 0.00000 0.00000 0.00000 -3.01773 D86 0.12476 0.00000 0.00000 0.00000 0.00000 0.12476 D87 0.13196 0.00000 0.00000 0.00000 0.00000 0.13197 D88 -3.00873 0.00000 0.00000 0.00000 0.00000 -3.00873 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 0.00000 0.00000 -0.00000 0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.811572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612492 5.315362 7.281427 2 9 0 -1.115671 7.945788 3.831364 3 9 0 3.888853 9.618388 3.864484 4 8 0 3.105097 5.629127 4.901137 5 1 0 3.257152 5.388173 3.965632 6 7 0 5.277057 7.434521 0.956565 7 7 0 4.369515 6.034438 2.467812 8 7 0 4.958079 7.079230 3.088885 9 7 0 2.047209 7.544766 8.477737 10 7 0 -0.367743 9.397640 15.460563 11 6 0 4.583847 6.293991 1.190474 12 6 0 5.490523 7.902978 2.173894 13 6 0 4.934248 7.174474 4.540275 14 6 0 3.530662 6.931665 5.060430 15 6 0 2.415900 8.011405 4.920373 16 6 0 1.057800 7.521380 4.582102 17 6 0 0.114236 8.377773 4.147381 18 6 0 0.348400 9.808773 4.259097 19 6 0 1.637493 10.186835 4.203005 20 6 0 2.661771 9.350703 4.358439 21 6 0 3.062553 7.583974 6.292786 22 6 0 2.279400 6.924844 7.358516 23 6 0 0.980513 5.534063 8.859935 24 6 0 1.311180 6.769198 9.346578 25 6 0 0.950137 7.317847 10.667415 26 6 0 0.332433 6.522219 11.641485 27 6 0 -0.010157 7.052485 12.875008 28 6 0 0.268345 8.396468 13.151356 29 6 0 0.890085 9.200407 12.190020 30 6 0 1.226992 8.659683 10.958157 31 6 0 -0.084003 8.951157 14.430557 32 1 0 4.227306 5.638183 0.409540 33 1 0 6.007550 8.813877 2.438669 34 1 0 0.825967 6.470179 4.700503 35 1 0 -0.477046 10.446098 4.570774 36 1 0 3.689887 8.376076 6.689435 37 1 0 0.405196 4.750901 9.331424 38 1 0 0.122506 5.476871 11.442768 39 1 0 -0.487379 6.433530 13.626259 40 1 0 1.104019 10.240027 12.411348 41 1 0 1.708245 9.272555 10.205415 42 1 0 5.317381 8.152125 4.821921 43 1 0 5.576969 6.395825 4.960054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276737 0.000000 4 O 2.827029 4.932161 4.195608 0.000000 5 H 3.701986 5.067642 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892605 4.851444 4.161977 7 N 5.593669 5.966556 3.876393 2.772021 1.974456 8 N 5.646378 6.180019 2.862188 2.969949 2.553725 9 N 2.567173 5.635017 5.382720 4.192955 5.145284 10 N 9.353320 11.743319 12.354610 11.737282 12.702327 11 C 6.847362 6.495171 4.322610 4.049416 3.206576 12 C 6.915328 6.811082 2.892416 4.277676 3.810842 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672695 3.696247 2.422166 2.480042 2.915576 16 C 3.529951 2.338313 3.595453 2.806035 3.125341 17 C 4.630915 1.341323 3.983327 4.131398 4.341504 18 C 5.560859 2.407732 3.567461 5.047874 5.299874 19 C 5.762686 3.569359 2.346561 4.838796 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273876 2.399984 3.205473 22 C 1.743887 5.000964 4.696145 2.898166 3.850846 23 C 1.714327 5.957930 7.077760 4.493882 5.399867 24 C 2.543478 6.139346 6.694449 4.927458 5.886307 25 C 3.989182 7.168924 7.759408 6.383227 7.345736 26 C 4.701613 8.069793 9.094842 7.342858 8.292090 27 C 6.077725 9.154652 10.147694 8.678328 9.634429 28 C 6.764319 9.432967 10.042269 9.152674 10.117328 29 C 6.301566 8.687017 8.859000 8.413568 9.368921 30 C 4.985122 7.535841 7.637069 7.028445 7.982464 31 C 8.197998 10.696635 11.307992 10.583765 11.548715 32 H 7.359639 6.751394 5.281403 4.629674 3.694522 33 H 7.416767 7.309819 2.677510 4.962924 4.650995 34 H 2.934858 2.588973 4.471177 2.437633 2.760694 35 H 6.167517 2.684422 4.499447 6.011996 6.316094 36 H 3.746197 5.607772 3.092454 3.329521 4.066193 37 H 2.445132 6.539954 8.106524 5.261957 6.109950 38 H 4.422997 8.097043 9.421673 7.191103 8.108109 39 H 6.776183 9.930844 11.161854 9.469990 10.413549 40 H 7.129303 9.154599 9.010584 9.037033 9.975299 41 H 4.921204 7.096713 6.714317 6.584916 7.511486 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719454 6.961879 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142444 0.000000 10 N 15.687051 14.232509 13.667400 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431812 1.454707 4.896501 12.341242 14 C 4.488259 2.868860 2.438500 3.775516 11.377230 15 C 4.922478 3.706759 3.268941 3.606734 10.989355 16 C 5.563650 4.201033 4.199687 4.019384 11.130743 17 C 6.142129 5.139997 5.125372 4.814797 11.369280 18 C 6.390262 5.798592 5.483516 5.080217 11.231863 19 C 5.600092 5.264716 4.682389 5.041997 11.461955 20 C 4.699386 4.181922 3.470503 4.539572 11.508141 21 C 5.779414 4.328930 3.756697 2.409663 9.955122 22 C 7.087362 5.392624 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563776 7.249463 1.377726 6.863549 25 C 10.631860 8.976233 8.576401 2.459623 5.388564 26 C 11.808858 10.034552 9.739293 3.741037 4.831527 27 C 13.044152 11.337005 10.975076 4.879660 3.508947 28 C 13.218377 11.684900 11.179537 5.072718 2.596034 29 C 12.188289 10.800515 10.192087 4.226242 3.509627 30 C 10.859830 9.426204 8.851231 2.840471 4.833159 31 C 14.580454 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572263 16.179656 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895696 4.210880 4.476897 4.112623 11.214895 35 H 7.432483 6.882902 6.562955 5.482149 10.940691 36 H 6.022577 4.875167 4.031635 2.566612 9.718058 37 H 10.053612 8.029474 8.069644 3.351218 7.730198 38 H 11.847457 9.944737 9.784563 4.095372 5.635197 39 H 13.955353 12.176191 11.878813 5.845191 3.487826 40 H 12.509883 11.279377 10.571317 4.860795 3.489042 41 H 10.082461 8.799901 8.125090 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126527 43 H 4.146898 2.792815 2.085987 5.114037 12.434275 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124101 2.680859 1.558252 0.000000 16 C 5.044070 5.059063 3.892164 2.586815 1.482898 17 C 5.750032 5.746698 4.983454 3.820583 2.455484 18 C 6.301520 5.866989 5.296093 4.364250 2.818222 19 C 5.736775 4.917228 4.478466 3.862046 2.419303 20 C 4.803527 3.856162 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507769 8.405658 6.081318 4.784641 4.870083 24 C 8.801035 8.378530 6.032530 4.829448 4.728084 25 C 10.201203 9.648698 7.309961 6.184377 5.971430 26 C 11.284957 10.869576 8.487009 7.328479 7.192486 27 C 12.578097 12.062117 9.691739 8.580189 8.371470 28 C 12.888238 12.166320 9.869885 8.845985 8.515242 29 C 11.961653 11.098204 8.886971 7.934160 7.522606 30 C 10.595877 9.793548 7.559021 6.563241 6.187778 31 C 14.288078 13.505547 11.231969 10.244190 9.878069 32 H 1.080307 3.136552 4.463511 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145193 5.494974 4.171292 2.767290 2.225221 35 H 7.367432 6.915516 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279942 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982423 8.583654 7.380121 7.363773 39 H 13.430769 13.001971 10.606514 9.474504 9.311884 40 H 12.393079 11.380188 9.274807 8.418423 7.924803 41 H 9.920186 8.982577 6.848565 5.939010 5.479319 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056138 3.629444 2.650218 22 C 3.091381 4.136463 4.653194 4.583654 3.877043 23 C 4.717547 5.571829 6.311927 6.615656 6.136516 24 C 4.830136 5.572418 6.004035 6.184098 5.776660 25 C 6.089667 6.658304 6.901691 7.105782 6.845828 26 C 7.166545 7.723490 8.080925 8.394259 8.152846 27 C 8.374526 8.828553 9.053155 9.367098 9.216993 28 C 8.649921 9.005313 9.004071 9.227836 9.162666 29 C 7.792796 8.121743 7.972645 8.082330 8.030885 30 C 6.479076 6.906835 6.853447 6.937779 6.789137 31 C 10.016987 10.301057 10.216706 10.444772 10.447319 32 H 5.567987 6.196302 6.874505 6.464344 5.641587 33 H 5.546610 6.151507 6.027417 4.908696 3.894604 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697770 2.727721 37 H 5.536922 6.333495 7.163365 7.574207 7.140090 38 H 7.219662 7.850985 8.391754 8.768871 8.464169 39 H 9.239468 9.694904 9.991723 10.363402 10.213694 40 H 8.287959 8.528823 8.198545 8.225832 8.250263 41 H 5.925482 6.327817 6.123349 6.072053 5.924731 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330628 9.053269 9.468560 10.898857 33 H 5.003987 6.455420 8.789820 8.599757 9.773832 34 H 2.962807 3.063368 4.266272 4.680904 6.028101 35 H 4.866810 5.269605 6.682026 6.286944 6.999417 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344293 43 H 3.083855 4.111745 6.089262 6.130086 7.404841 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400078 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920912 13.241761 13.624807 12.751713 11.375617 33 H 11.052171 12.175076 12.160361 11.019378 9.770322 34 H 6.958701 8.237762 8.685531 7.971896 6.641761 35 H 8.126934 8.983034 8.853417 7.840517 6.847897 36 H 6.263553 7.328270 7.311894 6.226946 4.936423 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603067 9.718235 9.743304 8.659604 7.392043 43 H 8.494861 9.710494 9.964010 9.061180 7.747554 31 32 33 34 35 31 C 0.000000 32 H 15.038354 0.000000 33 H 13.451069 4.167932 0.000000 34 H 10.082523 5.538383 6.120262 0.000000 35 H 9.980214 7.909668 7.018547 4.186002 0.000000 36 H 8.631219 6.871823 4.861300 3.973705 5.112441 37 H 6.624396 9.746579 9.767508 4.957660 7.475119 38 H 4.586959 11.773169 11.262466 6.851252 8.501587 39 H 2.673584 14.054981 13.153415 9.021937 9.904677 40 H 2.673908 13.227822 11.204144 8.587561 8.001053 41 H 4.600791 10.747720 8.889136 6.239855 6.156450 42 H 11.051665 5.193965 2.567905 4.797550 6.237048 43 H 11.325492 4.806536 3.519909 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612547 2.250493 0.000000 39 H 8.327219 4.698248 2.460648 0.000000 40 H 6.549910 6.332833 4.958746 4.300927 0.000000 41 H 4.134331 4.786141 4.295675 4.958125 2.483391 42 H 2.487267 7.485553 8.830591 10.684811 8.928111 43 H 3.236237 6.968636 8.521809 10.577375 9.502997 41 42 43 41 H 0.000000 42 H 6.577479 0.000000 43 H 7.124353 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270204 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7327495691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2544 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2878 1864. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 3 cycles NFock= 3 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 0.000000161 -0.000000202 -0.000000937 2 9 -0.000000237 0.000001128 0.000000386 3 9 -0.000000321 0.000001402 0.000000734 4 8 -0.000000024 0.000000918 -0.000000901 5 1 -0.000000082 0.000001321 -0.000001027 6 7 -0.000000402 0.000002715 -0.000000288 7 7 -0.000000245 0.000002043 -0.000000817 8 7 -0.000000231 0.000001785 -0.000000402 9 7 0.000000096 -0.000000676 -0.000000004 10 7 0.000000489 -0.000003809 0.000000928 11 6 -0.000000337 0.000002598 -0.000000726 12 6 -0.000000330 0.000002209 -0.000000097 13 6 -0.000000145 0.000001172 -0.000000368 14 6 -0.000000080 0.000000880 -0.000000379 15 6 -0.000000163 0.000000844 0.000000165 16 6 -0.000000163 0.000000935 0.000000044 17 6 -0.000000229 0.000001072 0.000000483 18 6 -0.000000310 0.000001031 0.000001081 19 6 -0.000000377 0.000001144 0.000001140 20 6 -0.000000261 0.000001110 0.000000732 21 6 -0.000000042 0.000000314 -0.000000078 22 6 0.000000067 -0.000000186 -0.000000277 23 6 0.000000262 -0.000000899 -0.000000789 24 6 0.000000215 -0.000001079 -0.000000293 25 6 0.000000276 -0.000001682 -0.000000031 26 6 0.000000392 -0.000002135 -0.000000356 27 6 0.000000424 -0.000002751 -0.000000110 28 6 0.000000395 -0.000002791 0.000000445 29 6 0.000000319 -0.000002296 0.000000719 30 6 0.000000238 -0.000001800 0.000000502 31 6 0.000000410 -0.000003288 0.000000886 32 1 -0.000000345 0.000002902 -0.000000977 33 1 -0.000000371 0.000002131 0.000000258 34 1 -0.000000090 0.000000868 -0.000000384 35 1 -0.000000320 0.000000842 0.000001405 36 1 -0.000000059 0.000000184 0.000000232 37 1 0.000000336 -0.000001136 -0.000001091 38 1 0.000000435 -0.000002048 -0.000000761 39 1 0.000000519 -0.000003030 -0.000000298 40 1 0.000000237 -0.000002400 0.000001216 41 1 0.000000137 -0.000001442 0.000000761 42 1 -0.000000179 0.000001071 0.000000021 43 1 -0.000000066 0.000001032 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001121 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 0.000000020 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= -2.68D-11 DEPred=-1.81D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 9.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.82320601D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76661 0.23339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 0.00000 0.00000 2.74829 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64576 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 -0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A7 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 0.00000 0.00000 1.92463 A13 2.21663 0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 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3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 -0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 -0.00000 0.50989 D70 -2.42568 0.00000 -0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 -0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 D73 2.73691 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-0.00000 0.00000 0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 -0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 -0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.458979D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612498 5.315359 7.281429 2 9 0 -1.115671 7.945789 3.831371 3 9 0 3.888853 9.618387 3.864482 4 8 0 3.105098 5.629126 4.901137 5 1 0 3.257150 5.388173 3.965631 6 7 0 5.277057 7.434522 0.956563 7 7 0 4.369508 6.034442 2.467809 8 7 0 4.958078 7.079230 3.088883 9 7 0 2.047210 7.544765 8.477737 10 7 0 -0.367751 9.397643 15.460559 11 6 0 4.583841 6.293995 1.190472 12 6 0 5.490525 7.902976 2.173892 13 6 0 4.934249 7.174473 4.540273 14 6 0 3.530664 6.931664 5.060430 15 6 0 2.415901 8.011404 4.920374 16 6 0 1.057801 7.521380 4.582106 17 6 0 0.114236 8.377773 4.147386 18 6 0 0.348401 9.808773 4.259103 19 6 0 1.637494 10.186835 4.203009 20 6 0 2.661772 9.350702 4.358440 21 6 0 3.062556 7.583973 6.292787 22 6 0 2.279404 6.924842 7.358517 23 6 0 0.980518 5.534061 8.859936 24 6 0 1.311183 6.769197 9.346579 25 6 0 0.950138 7.317847 10.667414 26 6 0 0.332433 6.522219 11.641485 27 6 0 -0.010159 7.052486 12.875007 28 6 0 0.268341 8.396469 13.151354 29 6 0 0.890082 9.200409 12.190018 30 6 0 1.226991 8.659684 10.958155 31 6 0 -0.084009 8.951159 14.430554 32 1 0 4.227296 5.638189 0.409537 33 1 0 6.007557 8.813872 2.438668 34 1 0 0.825968 6.470178 4.700506 35 1 0 -0.477044 10.446099 4.570781 36 1 0 3.689891 8.376074 6.689435 37 1 0 0.405202 4.750899 9.331426 38 1 0 0.122508 5.476871 11.442768 39 1 0 -0.487381 6.433531 13.626258 40 1 0 1.104014 10.240028 12.411345 41 1 0 1.708244 9.272555 10.205413 42 1 0 5.317383 8.152124 4.821919 43 1 0 5.576970 6.395823 4.960051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124935 0.000000 3 F 5.947551 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701985 5.067641 4.278316 0.977931 0.000000 6 N 7.610767 7.028007 3.892604 4.851445 4.161978 7 N 5.593667 5.966552 3.876388 2.772020 1.974456 8 N 5.646378 6.180020 2.862187 2.969949 2.553726 9 N 2.567174 5.635012 5.382720 4.192955 5.145284 10 N 9.353320 11.743307 12.354611 11.737282 12.702327 11 C 6.847362 6.495169 4.322606 4.049416 3.206577 12 C 6.915330 6.811087 2.892418 4.277677 3.810844 13 C 4.690870 6.139951 2.742674 2.421592 2.516693 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915574 16 C 3.529952 2.338313 3.595452 2.806035 3.125340 17 C 4.630916 1.341323 3.983327 4.131399 4.341503 18 C 5.560860 2.407732 3.567461 5.047875 5.299873 19 C 5.762687 3.569359 2.346561 4.838796 5.070186 20 C 5.092036 4.064562 1.349584 3.786976 4.026216 21 C 2.868220 4.862824 3.273877 2.399984 3.205473 22 C 1.743887 5.000962 4.696146 2.898167 3.850846 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139341 6.694449 4.927458 5.886307 25 C 3.989182 7.168916 7.759408 6.383227 7.345736 26 C 4.701613 8.069785 9.094842 7.342859 8.292090 27 C 6.077725 9.154643 10.147694 8.678329 9.634429 28 C 6.764319 9.432957 10.042269 9.152675 10.117328 29 C 6.301566 8.687006 8.859000 8.413569 9.368921 30 C 4.985122 7.535832 7.637069 7.028445 7.982463 31 C 8.197998 10.696624 11.307993 10.583766 11.548715 32 H 7.359638 6.751390 5.281397 4.629673 3.694522 33 H 7.416769 7.309827 2.677517 4.962925 4.650997 34 H 2.934859 2.588973 4.471176 2.437634 2.760692 35 H 6.167518 2.684422 4.499447 6.011996 6.316092 36 H 3.746197 5.607771 3.092456 3.329522 4.066193 37 H 2.445132 6.539952 8.106524 5.261956 6.109949 38 H 4.422997 8.097037 9.421673 7.191103 8.108109 39 H 6.776183 9.930835 11.161855 9.469990 10.413549 40 H 7.129303 9.154588 9.010584 9.037034 9.975298 41 H 4.921204 7.096704 6.714318 6.584916 7.511485 42 H 5.274712 6.512138 2.259935 3.356486 3.552072 43 H 4.719453 6.961879 3.799332 2.588715 2.717683 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186094 6.617657 6.142445 0.000000 10 N 15.687052 14.232508 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191884 14.597566 13 C 3.609449 2.431812 1.454707 4.896502 12.341245 14 C 4.488260 2.868858 2.438500 3.775516 11.377231 15 C 4.922479 3.706755 3.268940 3.606732 10.989353 16 C 5.563652 4.201029 4.199687 4.019381 11.130737 17 C 6.142133 5.139992 5.125373 4.814793 11.369271 18 C 6.390265 5.798587 5.483516 5.080213 11.231853 19 C 5.600094 5.264711 4.682388 5.041994 11.461948 20 C 4.699386 4.181917 3.470502 4.539571 11.508139 21 C 5.779415 4.328928 3.756696 2.409663 9.955122 22 C 7.087363 5.392622 5.042708 1.300335 8.874979 23 C 9.194309 7.252236 7.177297 2.307995 7.766164 24 C 9.303934 7.563775 7.249464 1.377726 6.863549 25 C 10.631861 8.976232 8.576401 2.459623 5.388564 26 C 11.808859 10.034551 9.739294 3.741037 4.831527 27 C 13.044152 11.337004 10.975077 4.879661 3.508947 28 C 13.218377 11.684899 11.179538 5.072718 2.596034 29 C 12.188290 10.800513 10.192087 4.226242 3.509628 30 C 10.859830 9.426202 8.851231 2.840471 4.833159 31 C 14.580454 13.093827 12.552301 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572261 16.179654 33 H 2.152411 3.226342 2.129124 7.332485 14.510513 34 H 5.895699 4.210876 4.476897 4.112621 11.214890 35 H 7.432486 6.882897 6.562955 5.482144 10.940679 36 H 6.022577 4.875166 4.031635 2.566613 9.718060 37 H 10.053613 8.029473 8.069644 3.351218 7.730198 38 H 11.847458 9.944736 9.784564 4.095372 5.635197 39 H 13.955354 12.176191 11.878814 5.845191 3.487826 40 H 12.509883 11.279375 10.571317 4.860795 3.489042 41 H 10.082461 8.799899 8.125091 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126530 43 H 4.146898 2.792817 2.085987 5.114039 12.434279 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621685 1.516433 0.000000 15 C 4.643450 4.124104 2.680859 1.558252 0.000000 16 C 5.044068 5.059067 3.892164 2.586815 1.482898 17 C 5.750030 5.746703 4.983454 3.820583 2.455484 18 C 6.301517 5.866993 5.296093 4.364250 2.818222 19 C 5.736771 4.917232 4.478466 3.862046 2.419303 20 C 4.803523 3.856165 3.151696 2.664491 1.473072 21 C 5.478318 4.791877 2.596580 1.470828 1.576190 22 C 6.614619 6.176438 3.879821 2.616659 2.672787 23 C 8.507769 8.405660 6.081318 4.784641 4.870082 24 C 8.801034 8.378532 6.032531 4.829448 4.728083 25 C 10.201202 9.648700 7.309962 6.184378 5.971428 26 C 11.284956 10.869577 8.487010 7.328479 7.192485 27 C 12.578097 12.062119 9.691740 8.580189 8.371468 28 C 12.888237 12.166322 9.869887 8.845985 8.515240 29 C 11.961652 11.098206 8.886973 7.934160 7.522604 30 C 10.595875 9.793549 7.559022 6.563241 6.187776 31 C 14.288077 13.505550 11.231971 10.244191 9.878067 32 H 1.080307 3.136552 4.463511 4.877414 5.409339 33 H 3.151943 1.080351 2.873390 4.068334 4.438785 34 H 5.145192 5.494978 4.171292 2.767290 2.225221 35 H 7.367430 6.915521 6.323492 5.352824 3.797247 36 H 5.947503 4.884284 2.758834 2.182964 2.210341 37 H 9.279941 9.328794 7.024323 5.724129 5.842190 38 H 11.210744 10.982425 8.583655 7.380121 7.363772 39 H 13.430769 13.001973 10.606516 9.474504 9.311882 40 H 12.393078 11.380190 9.274809 8.418424 7.924800 41 H 9.920184 8.982579 6.848566 5.939010 5.479317 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899539 3.168858 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650219 22 C 3.091380 4.136462 4.653192 4.583653 3.877043 23 C 4.717546 5.571828 6.311925 6.615655 6.136516 24 C 4.830133 5.572414 6.004031 6.184096 5.776659 25 C 6.089663 6.658298 6.901685 7.105778 6.845827 26 C 7.166541 7.723484 8.080920 8.394255 8.152845 27 C 8.374521 8.828546 9.053148 9.367094 9.216991 28 C 8.649915 9.005305 9.004062 9.227831 9.162663 29 C 7.792791 8.121735 7.972637 8.082324 8.030883 30 C 6.479072 6.906828 6.853440 6.937774 6.789134 31 C 10.016982 10.301049 10.216697 10.444766 10.447316 32 H 5.567983 6.196297 6.874500 6.464339 5.641582 33 H 5.546616 6.151515 6.027426 4.908704 3.894611 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478395 4.387177 4.373179 3.697769 2.727722 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219659 7.850980 8.391749 8.768868 8.464168 39 H 9.239464 9.694897 9.991716 10.363397 10.213692 40 H 8.287953 8.528814 8.198536 8.225826 8.250260 41 H 5.925477 6.327810 6.123341 6.072048 5.924729 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305182 7.330626 9.053268 9.468559 10.898856 33 H 5.003990 6.455422 8.789822 8.599759 9.773835 34 H 2.962807 3.063367 4.266270 4.680901 6.028097 35 H 4.866810 5.269604 6.682024 6.286939 6.999410 36 H 1.085497 2.131483 4.486515 3.911614 4.944736 37 H 4.931649 3.482963 1.080108 2.212364 2.944663 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751452 4.143654 6.478289 6.199570 7.344294 43 H 3.083855 4.111745 6.089263 6.130088 7.404843 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920910 13.241759 13.624805 12.751710 11.375614 33 H 11.052174 12.175080 12.160364 11.019382 9.770325 34 H 6.958698 8.237758 8.685527 7.971891 6.641757 35 H 8.126927 8.983026 8.853406 7.840506 6.847887 36 H 6.263553 7.328271 7.311895 6.226947 4.936424 37 H 2.911913 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603069 9.718237 9.743306 8.659606 7.392044 43 H 8.494863 9.710497 9.964014 9.061183 7.747557 31 32 33 34 35 31 C 0.000000 32 H 15.038352 0.000000 33 H 13.451073 4.167932 0.000000 34 H 10.082517 5.538380 6.120268 0.000000 35 H 9.980202 7.909662 7.018556 4.186002 0.000000 36 H 8.631221 6.871821 4.861303 3.973705 5.112440 37 H 6.624396 9.746578 9.767510 4.957659 7.475118 38 H 4.586959 11.773168 11.262469 6.851249 8.501582 39 H 2.673584 14.054980 13.153418 9.021933 9.904669 40 H 2.673909 13.227819 11.204148 8.587556 8.001040 41 H 4.600791 10.747717 8.889140 6.239850 6.156441 42 H 11.051667 5.193964 2.567905 4.797550 6.237048 43 H 11.325496 4.806537 3.519906 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612547 2.250493 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549911 6.332833 4.958746 4.300927 0.000000 41 H 4.134333 4.786141 4.295675 4.958126 2.483391 42 H 2.487267 7.485553 8.830591 10.684813 8.928113 43 H 3.236237 6.968636 8.521811 10.577378 9.503001 41 42 43 41 H 0.000000 42 H 6.577481 0.000000 43 H 7.124356 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270206 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7329021129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1225 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2775 1244. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000190 -0.000000928 2 9 -0.000000216 0.000001129 0.000000378 3 9 -0.000000311 0.000001406 0.000000763 4 8 -0.000000050 0.000000908 -0.000000899 5 1 -0.000000069 0.000001321 -0.000001018 6 7 -0.000000430 0.000002734 -0.000000252 7 7 -0.000000174 0.000001994 -0.000000839 8 7 -0.000000221 0.000001822 -0.000000417 9 7 0.000000125 -0.000000695 0.000000011 10 7 0.000000509 -0.000003818 0.000000945 11 6 -0.000000303 0.000002547 -0.000000737 12 6 -0.000000393 0.000002260 -0.000000102 13 6 -0.000000135 0.000001171 -0.000000374 14 6 -0.000000085 0.000000870 -0.000000379 15 6 -0.000000151 0.000000869 0.000000180 16 6 -0.000000159 0.000000927 0.000000056 17 6 -0.000000274 0.000001080 0.000000460 18 6 -0.000000287 0.000001038 0.000001065 19 6 -0.000000319 0.000001058 0.000001159 20 6 -0.000000328 0.000001172 0.000000704 21 6 -0.000000043 0.000000328 -0.000000068 22 6 0.000000063 -0.000000174 -0.000000306 23 6 0.000000239 -0.000000884 -0.000000789 24 6 0.000000213 -0.000001100 -0.000000287 25 6 0.000000275 -0.000001682 -0.000000033 26 6 0.000000391 -0.000002114 -0.000000350 27 6 0.000000440 -0.000002747 -0.000000102 28 6 0.000000403 -0.000002795 0.000000451 29 6 0.000000312 -0.000002303 0.000000727 30 6 0.000000222 -0.000001806 0.000000518 31 6 0.000000409 -0.000003293 0.000000822 32 1 -0.000000330 0.000002891 -0.000000980 33 1 -0.000000399 0.000002136 0.000000255 34 1 -0.000000091 0.000000852 -0.000000383 35 1 -0.000000333 0.000000852 0.000001405 36 1 -0.000000061 0.000000186 0.000000229 37 1 0.000000335 -0.000001135 -0.000001095 38 1 0.000000429 -0.000002050 -0.000000756 39 1 0.000000530 -0.000003026 -0.000000298 40 1 0.000000235 -0.000002405 0.000001220 41 1 0.000000128 -0.000001435 0.000000762 42 1 -0.000000172 0.000001078 0.000000024 43 1 -0.000000073 0.000001027 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.53324430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.90542868D-04 Skip linear search -- no minimum in search direction. 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 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74829 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 0.00000 0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 0.00000 0.00000 0.00000 0.00000 2.14192 A15 1.92507 0.00000 0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 -0.00000 -0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 -0.00000 0.00000 0.00000 0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A33 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A36 2.08086 -0.00000 0.00000 0.00000 0.00000 2.08086 A37 2.01289 -0.00000 0.00000 0.00000 0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 0.00000 0.00000 -0.00000 -0.00000 2.18266 A40 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 0.00000 0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 -0.00000 -0.00000 1.99298 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A52 1.93221 -0.00000 0.00000 0.00000 0.00000 1.93221 A53 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A54 2.24987 0.00000 0.00000 0.00000 0.00000 2.24987 A55 1.99657 0.00000 0.00000 -0.00000 -0.00000 1.99657 A56 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07924 A61 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 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2.29768 -0.00000 0.00000 -0.00002 -0.00002 2.29766 D24 0.14554 -0.00000 0.00000 -0.00002 -0.00002 0.14552 D25 -1.93167 -0.00000 0.00000 -0.00002 -0.00002 -1.93168 D26 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D28 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D29 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D30 1.20271 -0.00000 0.00000 -0.00000 -0.00000 1.20271 D31 -1.30146 -0.00000 0.00000 -0.00000 -0.00000 -1.30146 D32 -2.60509 -0.00000 0.00000 -0.00000 -0.00000 -2.60509 D33 -2.97224 -0.00000 0.00000 -0.00000 -0.00000 -2.97225 D34 0.80677 -0.00000 0.00000 -0.00000 -0.00000 0.80676 D35 -0.49686 -0.00000 0.00000 -0.00000 -0.00000 -0.49686 D36 -0.86949 -0.00000 0.00000 -0.00000 -0.00000 -0.86949 D37 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90952 D38 1.60589 -0.00000 0.00000 -0.00000 -0.00000 1.60589 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -2.56116 -0.00000 0.00000 -0.00000 -0.00000 -2.56116 D41 2.45296 0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 -0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00000 0.00000 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87810 D48 0.27821 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 -0.00000 0.00000 0.00000 0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28820 D52 -0.83869 0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 -0.00000 -0.00000 0.07751 D54 3.07447 0.00000 0.00000 -0.00000 -0.00000 3.07447 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 0.00000 -0.00000 -0.00000 1.24706 D58 -2.03916 -0.00000 0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 -0.00001 -0.00001 -0.12655 D76 3.00203 -0.00000 0.00000 -0.00001 -0.00001 3.00202 D77 1.19189 -0.00000 0.00000 -0.00001 -0.00001 1.19188 D78 -1.96272 -0.00000 0.00000 -0.00001 -0.00001 -1.96273 D79 -2.74184 -0.00000 0.00000 -0.00001 -0.00001 -2.74184 D80 0.38673 -0.00000 0.00000 -0.00001 -0.00001 0.38673 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D84 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00698 D85 -3.01773 -0.00000 0.00000 -0.00003 -0.00003 -3.01776 D86 0.12476 -0.00000 0.00000 -0.00003 -0.00003 0.12473 D87 0.13197 -0.00000 0.00000 -0.00003 -0.00003 0.13194 D88 -3.00873 -0.00000 0.00000 -0.00003 -0.00003 -3.00876 D89 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12554 0.00000 0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D99 3.12911 -0.00000 0.00000 0.00000 0.00000 3.12912 D100 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 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=-6.459443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612494 5.315363 7.281427 2 9 0 -1.115672 7.945770 3.831355 3 9 0 3.888845 9.618393 3.864484 4 8 0 3.105103 5.629130 4.901140 5 1 0 3.257163 5.388172 3.965636 6 7 0 5.277051 7.434525 0.956565 7 7 0 4.369530 6.034433 2.467817 8 7 0 4.958080 7.079234 3.088886 9 7 0 2.047207 7.544768 8.477738 10 7 0 -0.367733 9.397638 15.460568 11 6 0 4.583858 6.293985 1.190478 12 6 0 5.490511 7.902988 2.173893 13 6 0 4.934248 7.174482 4.540277 14 6 0 3.530663 6.931669 5.060431 15 6 0 2.415896 8.011405 4.920371 16 6 0 1.057799 7.521374 4.582099 17 6 0 0.114232 8.377761 4.147374 18 6 0 0.348390 9.808763 4.259087 19 6 0 1.637482 10.186830 4.202998 20 6 0 2.661763 9.350703 4.358436 21 6 0 3.062550 7.583978 6.292786 22 6 0 2.279399 6.924846 7.358516 23 6 0 0.980514 5.534064 8.859936 24 6 0 1.311180 6.769199 9.346579 25 6 0 0.950138 7.317848 10.667416 26 6 0 0.332403 6.522228 11.641474 27 6 0 -0.010184 7.052494 12.874998 28 6 0 0.268350 8.396467 13.151359 29 6 0 0.890120 9.200398 12.190035 30 6 0 1.227024 8.659675 10.958171 31 6 0 -0.083995 8.951156 14.430561 32 1 0 4.227325 5.638170 0.409547 33 1 0 6.007526 8.813895 2.438664 34 1 0 0.825970 6.470171 4.700501 35 1 0 -0.477059 10.446085 4.570760 36 1 0 3.689881 8.376083 6.689433 37 1 0 0.405202 4.750900 9.331426 38 1 0 0.122448 5.476889 11.442747 39 1 0 -0.487429 6.433546 13.626240 40 1 0 1.104079 10.240010 12.411373 41 1 0 1.708300 9.272540 10.205437 42 1 0 5.317378 8.152136 4.821920 43 1 0 5.576972 6.395836 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701987 5.067645 4.278320 0.977931 0.000000 6 N 7.610762 7.027994 3.892607 4.851441 4.161973 7 N 5.593671 5.966564 3.876403 2.772022 1.974456 8 N 5.646378 6.180017 2.862192 2.969948 2.553723 9 N 2.567173 5.635023 5.382719 4.192954 5.145285 10 N 9.353321 11.743336 12.354609 11.737282 12.702328 11 C 6.847362 6.495172 4.322619 4.049415 3.206574 12 C 6.915326 6.811070 2.892412 4.277672 3.810838 13 C 4.690872 6.139950 2.742674 2.421592 2.516690 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915578 16 C 3.529949 2.338313 3.595453 2.806034 3.125344 17 C 4.630914 1.341323 3.983327 4.131397 4.341507 18 C 5.560858 2.407731 3.567461 5.047874 5.299877 19 C 5.762685 3.569359 2.346561 4.838796 5.070190 20 C 5.092034 4.064562 1.349584 3.786976 4.026219 21 C 2.868220 4.862826 3.273875 2.399984 3.205474 22 C 1.743887 5.000966 4.696144 2.898166 3.850847 23 C 1.714327 5.957932 7.077759 4.493882 5.399868 24 C 2.543478 6.139351 6.694448 4.927458 5.886308 25 C 3.989183 7.168932 7.759406 6.383227 7.345738 26 C 4.701613 8.069781 9.094839 7.342860 8.292092 27 C 6.077725 9.154645 10.147691 8.678330 9.634431 28 C 6.764320 9.432981 10.042268 9.152674 10.117329 29 C 6.301567 8.687049 8.858999 8.413566 9.368921 30 C 4.985123 7.535873 7.637069 7.028443 7.982464 31 C 8.197999 10.696650 11.307991 10.583765 11.548716 32 H 7.359639 6.751401 5.281414 4.629673 3.694521 33 H 7.416763 7.309800 2.677496 4.962920 4.650991 34 H 2.934856 2.588973 4.471177 2.437632 2.760696 35 H 6.167516 2.684422 4.499447 6.011996 6.316096 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445131 6.539957 8.106523 5.261957 6.109950 38 H 4.422997 8.097012 9.421670 7.191107 8.108112 39 H 6.776183 9.930825 11.161851 9.469992 10.413551 40 H 7.129304 9.154645 9.010585 9.037030 9.975298 41 H 4.921205 7.096764 6.714319 6.584912 7.511485 42 H 5.274715 6.512137 2.259933 3.356486 3.552070 43 H 4.719456 6.961878 3.799332 2.588716 2.717678 6 7 8 9 10 6 N 0.000000 7 N 2.251162 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617661 6.142444 0.000000 10 N 15.687049 14.232512 13.667399 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420324 12 C 1.321707 2.198747 1.341367 7.191879 14.597560 13 C 3.609449 2.431811 1.454707 4.896500 12.341240 14 C 4.488257 2.868863 2.438500 3.775515 11.377230 15 C 4.922475 3.706767 3.268941 3.606735 10.989358 16 C 5.563643 4.201041 4.199686 4.019388 11.130750 17 C 6.142121 5.140005 5.125371 4.814803 11.369293 18 C 6.390255 5.798602 5.483515 5.080223 11.231876 19 C 5.600087 5.264726 4.682389 5.042000 11.461963 20 C 4.699383 4.181932 3.470504 4.539574 11.508144 21 C 5.779412 4.328934 3.756697 2.409663 9.955121 22 C 7.087360 5.392627 5.042708 1.300335 8.874979 23 C 9.194305 7.252239 7.177297 2.307994 7.766165 24 C 9.303931 7.563779 7.249463 1.377726 6.863549 25 C 10.631858 8.976236 8.576400 2.459622 5.388564 26 C 11.808857 10.034557 9.739297 3.741039 4.831527 27 C 13.044150 11.337009 10.975079 4.879661 3.508947 28 C 13.218374 11.684903 11.179536 5.072717 2.596034 29 C 12.188286 10.800516 10.192082 4.226241 3.509628 30 C 10.859826 9.426205 8.851226 2.840469 4.833159 31 C 14.580451 13.093831 12.552299 6.477350 1.157915 32 H 2.151289 2.100887 3.128823 8.572266 16.179661 33 H 2.152411 3.226342 2.129124 7.332477 14.510502 34 H 5.895689 4.210886 4.476895 4.112626 11.214902 35 H 7.432475 6.882911 6.562955 5.482156 10.940709 36 H 6.022576 4.875171 4.031635 2.566611 9.718056 37 H 10.053609 8.029476 8.069643 3.351218 7.730200 38 H 11.847458 9.944743 9.784571 4.095375 5.635197 39 H 13.955352 12.176196 11.878818 5.845192 3.487826 40 H 12.509879 11.279377 10.571309 4.860793 3.489042 41 H 10.082456 8.799900 8.125082 2.466779 5.651722 42 H 3.931610 3.305280 2.069690 4.942460 12.126525 43 H 4.146900 2.792811 2.085987 5.114035 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621680 1.516433 0.000000 15 C 4.643457 4.124095 2.680859 1.558252 0.000000 16 C 5.044072 5.059054 3.892164 2.586814 1.482898 17 C 5.750035 5.746687 4.983453 3.820583 2.455484 18 C 6.301524 5.866978 5.296093 4.364251 2.818222 19 C 5.736781 4.917219 4.478467 3.862046 2.419304 20 C 4.803533 3.856154 3.151697 2.664491 1.473072 21 C 5.478321 4.791873 2.596580 1.470828 1.576190 22 C 6.614621 6.176433 3.879821 2.616659 2.672787 23 C 8.507769 8.405655 6.081318 4.784641 4.870083 24 C 8.801036 8.378527 6.032530 4.829448 4.728085 25 C 10.201204 9.648695 7.309960 6.184377 5.971431 26 C 11.284958 10.869576 8.487015 7.328481 7.192483 27 C 12.578099 12.062117 9.691743 8.580190 8.371468 28 C 12.888239 12.166317 9.869883 8.845984 8.515245 29 C 11.961655 11.098197 8.886963 7.934157 7.522613 30 C 10.595878 9.793540 7.559012 6.563238 6.187786 31 C 14.288079 13.505544 11.231966 10.244190 9.878072 32 H 1.080307 3.136552 4.463511 4.877418 5.409349 33 H 3.151943 1.080351 2.873390 4.068327 4.438768 34 H 5.145194 5.494967 4.171291 2.767289 2.225221 35 H 7.367437 6.915505 6.323493 5.352825 3.797248 36 H 5.947507 4.884281 2.758835 2.182964 2.210341 37 H 9.279941 9.328789 7.024323 5.724129 5.842190 38 H 11.210746 10.982427 8.583666 7.380126 7.363766 39 H 13.430771 13.001973 10.606522 9.474507 9.311879 40 H 12.393081 11.380178 9.274794 8.418419 7.924812 41 H 9.920187 8.982567 6.848550 5.939005 5.479332 42 H 4.144653 2.665351 1.087160 2.176873 2.906560 43 H 3.899536 3.168864 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731684 4.056139 3.629445 2.650218 22 C 3.091382 4.136466 4.653196 4.583655 3.877043 23 C 4.717548 5.571831 6.311928 6.615656 6.136516 24 C 4.830138 5.572423 6.004039 6.184101 5.776661 25 C 6.089671 6.658311 6.901698 7.105786 6.845830 26 C 7.166538 7.723480 8.080916 8.394252 8.152842 27 C 8.374522 8.828547 9.053150 9.367094 9.216990 28 C 8.649927 9.005324 9.004082 9.227843 9.162668 29 C 7.792812 8.121769 7.972673 8.082348 8.030893 30 C 6.479094 6.906862 6.853475 6.937797 6.789145 31 C 10.016994 10.301069 10.216719 10.444780 10.447322 32 H 5.567993 6.196309 6.874514 6.464354 5.641597 33 H 5.546595 6.151488 6.027398 4.908677 3.894588 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373182 3.697770 2.727721 37 H 5.536923 6.333497 7.163367 7.574208 7.140090 38 H 7.219646 7.850961 8.391731 8.768856 8.464160 39 H 9.239458 9.694889 9.991709 10.363391 10.213687 40 H 8.287982 8.528860 8.198585 8.225859 8.250275 41 H 5.925510 6.327860 6.123396 6.072085 5.924747 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613422 2.216770 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098318 4.721930 3.022164 2.507099 1.401213 27 C 7.283522 5.974116 4.405433 3.778360 2.421994 28 C 7.450350 6.306109 5.207384 4.267534 2.792531 29 C 6.489207 5.518315 4.953760 3.764739 2.421975 30 C 5.127582 4.132146 3.772638 2.485600 1.400608 31 C 8.831382 7.726926 6.621297 5.705640 4.230649 32 H 6.305186 7.330630 9.053270 9.468563 10.898860 33 H 5.003981 6.455414 8.789815 8.599752 9.773826 34 H 2.962807 3.063369 4.266272 4.680906 6.028104 35 H 4.866812 5.269608 6.682028 6.286950 6.999426 36 H 1.085497 2.131483 4.486515 3.911613 4.944734 37 H 4.931649 3.482963 1.080108 2.212365 2.944664 38 H 6.293339 4.840450 2.722216 2.734422 2.162253 39 H 8.228329 6.868848 5.067700 4.654370 3.406352 40 H 6.951778 6.156545 5.896940 4.634909 3.406481 41 H 4.471474 3.734003 4.039338 2.676202 2.146871 42 H 2.751453 4.143654 6.478291 6.199570 7.344293 43 H 3.083855 4.111744 6.089263 6.130086 7.404839 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455635 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624811 12.751718 11.375622 33 H 11.052170 12.175074 12.160354 11.019367 9.770310 34 H 6.958694 8.237758 8.685537 7.971911 6.641777 35 H 8.126923 8.983029 8.853432 7.840552 6.847932 36 H 6.263557 7.328273 7.311893 6.226939 4.936416 37 H 2.911912 4.245797 5.282119 5.310822 4.312797 38 H 1.084577 2.133417 3.385939 3.874568 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603074 9.718241 9.743302 8.659595 7.392033 43 H 8.494869 9.710500 9.964006 9.061165 7.747540 31 32 33 34 35 31 C 0.000000 32 H 15.038358 0.000000 33 H 13.451062 4.167932 0.000000 34 H 10.082529 5.538387 6.120250 0.000000 35 H 9.980230 7.909676 7.018527 4.186002 0.000000 36 H 8.631217 6.871826 4.861296 3.973705 5.112443 37 H 6.624398 9.746579 9.767503 4.957661 7.475123 38 H 4.586959 11.773170 11.262470 6.851235 8.501560 39 H 2.673585 14.054982 13.153416 9.021927 9.904660 40 H 2.673909 13.227828 11.204129 8.587582 8.001104 41 H 4.600791 10.747726 8.889120 6.239880 6.156508 42 H 11.051663 5.193965 2.567905 4.797550 6.237049 43 H 11.325487 4.806533 3.519916 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612555 2.250486 0.000000 39 H 8.327224 4.698246 2.460648 0.000000 40 H 6.549900 6.332838 4.958746 4.300927 0.000000 41 H 4.134318 4.786146 4.295675 4.958125 2.483391 42 H 2.487268 7.485554 8.830605 10.684820 8.928096 43 H 3.236237 6.968636 8.521828 10.577387 9.502975 41 42 43 41 H 0.000000 42 H 6.577462 0.000000 43 H 7.124329 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325395164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000011 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2105 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2413 2252. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000150 -0.000000182 -0.000000963 2 9 -0.000000258 0.000001120 0.000000363 3 9 -0.000000298 0.000001400 0.000000719 4 8 0.000000039 0.000000901 -0.000000993 5 1 -0.000000109 0.000001330 -0.000000920 6 7 -0.000000324 0.000002758 -0.000000381 7 7 -0.000000315 0.000002017 -0.000000762 8 7 -0.000000278 0.000001781 -0.000000406 9 7 0.000000131 -0.000000599 -0.000000096 10 7 0.000000448 -0.000003752 0.000001005 11 6 -0.000000351 0.000002681 -0.000000644 12 6 -0.000000271 0.000002127 -0.000000158 13 6 -0.000000174 0.000001153 -0.000000330 14 6 -0.000000087 0.000000935 -0.000000320 15 6 -0.000000179 0.000000791 0.000000153 16 6 -0.000000184 0.000000996 0.000000016 17 6 -0.000000141 0.000001040 0.000000538 18 6 -0.000000394 0.000001025 0.000001141 19 6 -0.000000474 0.000001334 0.000001071 20 6 -0.000000191 0.000000925 0.000000804 21 6 -0.000000073 0.000000246 -0.000000105 22 6 0.000000127 -0.000000192 -0.000000255 23 6 0.000000275 -0.000001010 -0.000000853 24 6 0.000000245 -0.000001077 -0.000000320 25 6 0.000000279 -0.000001671 -0.000000024 26 6 0.000000365 -0.000002222 -0.000000231 27 6 0.000000484 -0.000002427 0.000000064 28 6 0.000000339 -0.000002739 0.000000559 29 6 0.000000138 -0.000002394 0.000000957 30 6 0.000000206 -0.000001656 0.000000567 31 6 0.000000582 -0.000003567 0.000000365 32 1 -0.000000358 0.000002912 -0.000000952 33 1 -0.000000353 0.000002124 0.000000280 34 1 -0.000000081 0.000000927 -0.000000391 35 1 -0.000000281 0.000000807 0.000001390 36 1 -0.000000078 0.000000155 0.000000218 37 1 0.000000319 -0.000001133 -0.000001082 38 1 0.000000487 -0.000002069 -0.000000764 39 1 0.000000592 -0.000003030 -0.000000353 40 1 0.000000194 -0.000002455 0.000001151 41 1 0.000000112 -0.000001430 0.000000714 42 1 -0.000000194 0.000001065 0.000000010 43 1 -0.000000066 0.000001057 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 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 0.000000373 RMS 0.000000072 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= 4.82D-11 DEPred=-6.46D-12 R=-7.46D+00 Trust test=-7.46D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.13204117D-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: 0.12528 0.87472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 -0.00000 0.00000 0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 -0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 -0.00000 0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 -0.00000 0.00000 -2.46939 D56 0.52756 0.00000 0.00000 -0.00000 0.00000 0.52756 D57 1.24706 0.00000 0.00000 -0.00000 0.00000 1.24706 D58 -2.03916 0.00000 0.00000 -0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 0.00000 -0.00000 0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 -0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 0.00000 0.51823 D69 0.50989 0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 -0.00000 -0.00000 -0.27437 D72 2.64564 0.00000 -0.00000 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D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D93 3.13508 -0.00000 -0.00000 0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 0.00000 -0.00000 -0.00367 D98 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12912 0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 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=-2.813163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612485 5.315366 7.281425 2 9 0 -1.115670 7.945785 3.831352 3 9 0 3.888853 9.618390 3.864486 4 8 0 3.105096 5.629129 4.901138 5 1 0 3.257154 5.388172 3.965635 6 7 0 5.277057 7.434520 0.956567 7 7 0 4.369523 6.034434 2.467816 8 7 0 4.958080 7.079230 3.088887 9 7 0 2.047206 7.544767 8.477738 10 7 0 -0.367733 9.397635 15.460569 11 6 0 4.583854 6.293986 1.190478 12 6 0 5.490519 7.902980 2.173896 13 6 0 4.934247 7.174476 4.540278 14 6 0 3.530660 6.931667 5.060431 15 6 0 2.415898 8.011406 4.920371 16 6 0 1.057799 7.521380 4.582098 17 6 0 0.114235 8.377771 4.147372 18 6 0 0.348398 9.808772 4.259087 19 6 0 1.637491 10.186835 4.202999 20 6 0 2.661769 9.350704 4.358437 21 6 0 3.062549 7.583977 6.292786 22 6 0 2.279396 6.924846 7.358516 23 6 0 0.980507 5.534066 8.859933 24 6 0 1.311177 6.769199 9.346578 25 6 0 0.950137 7.317848 10.667416 26 6 0 0.332431 6.522219 11.641485 27 6 0 -0.010157 7.052484 12.875010 28 6 0 0.268350 8.396465 13.151360 29 6 0 0.890091 9.200405 12.190024 30 6 0 1.226996 8.659682 10.958160 31 6 0 -0.083995 8.951153 14.430562 32 1 0 4.227318 5.638175 0.409545 33 1 0 6.007541 8.813882 2.438670 34 1 0 0.825966 6.470178 4.700499 35 1 0 -0.477049 10.446097 4.570761 36 1 0 3.689882 8.376079 6.689434 37 1 0 0.405190 4.750905 9.331422 38 1 0 0.122501 5.476873 11.442766 39 1 0 -0.487379 6.433529 13.626260 40 1 0 1.104028 10.240023 12.411354 41 1 0 1.708250 9.272554 10.205418 42 1 0 5.317380 8.152127 4.821923 43 1 0 5.576968 6.395827 4.960058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067643 4.278319 0.977931 0.000000 6 N 7.610764 7.027997 3.892607 4.851443 4.161975 7 N 5.593670 5.966560 3.876399 2.772022 1.974456 8 N 5.646378 6.180017 2.862190 2.969949 2.553724 9 N 2.567173 5.635024 5.382719 4.192954 5.145284 10 N 9.353320 11.743337 12.354611 11.737281 12.702328 11 C 6.847362 6.495170 4.322616 4.049415 3.206576 12 C 6.915327 6.811074 2.892414 4.277674 3.810840 13 C 4.690871 6.139950 2.742674 2.421592 2.516691 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696247 2.422166 2.480042 2.915577 16 C 3.529949 2.338313 3.595453 2.806034 3.125343 17 C 4.630914 1.341323 3.983327 4.131398 4.341506 18 C 5.560858 2.407732 3.567461 5.047874 5.299875 19 C 5.762685 3.569359 2.346561 4.838796 5.070189 20 C 5.092034 4.064562 1.349584 3.786976 4.026218 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000967 4.696144 2.898166 3.850847 23 C 1.714327 5.957934 7.077759 4.493882 5.399868 24 C 2.543478 6.139353 6.694448 4.927458 5.886308 25 C 3.989182 7.168935 7.759407 6.383226 7.345737 26 C 4.701613 8.069803 9.094841 7.342858 8.292090 27 C 6.077725 9.154665 10.147694 8.678327 9.634429 28 C 6.764319 9.432982 10.042269 9.152674 10.117328 29 C 6.301566 8.687033 8.859000 8.413568 9.368922 30 C 4.985122 7.535856 7.637069 7.028444 7.982464 31 C 8.197998 10.696652 11.307993 10.583765 11.548715 32 H 7.359639 6.751396 5.281410 4.629673 3.694522 33 H 7.416765 7.309808 2.677503 4.962922 4.650993 34 H 2.934857 2.588973 4.471177 2.437633 2.760695 35 H 6.167516 2.684422 4.499447 6.011996 6.316095 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539957 8.106523 5.261957 6.109950 38 H 4.422997 8.097050 9.421672 7.191102 8.108108 39 H 6.776183 9.930855 11.161854 9.469989 10.413548 40 H 7.129303 9.154617 9.010585 9.037033 9.975299 41 H 4.921204 7.096728 6.714318 6.584916 7.511487 42 H 5.274714 6.512138 2.259934 3.356486 3.552071 43 H 4.719455 6.961878 3.799332 2.588715 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617660 6.142444 0.000000 10 N 15.687051 14.232511 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191880 14.597562 13 C 3.609449 2.431811 1.454707 4.896500 12.341240 14 C 4.488258 2.868862 2.438500 3.775515 11.377230 15 C 4.922476 3.706764 3.268941 3.606736 10.989359 16 C 5.563646 4.201037 4.199687 4.019388 11.130751 17 C 6.142124 5.140001 5.125371 4.814804 11.369294 18 C 6.390258 5.798597 5.483515 5.080224 11.231878 19 C 5.600089 5.264721 4.682389 5.042001 11.461965 20 C 4.699384 4.181927 3.470504 4.539574 11.508146 21 C 5.779413 4.328932 3.756697 2.409663 9.955122 22 C 7.087361 5.392625 5.042708 1.300335 8.874979 23 C 9.194306 7.252238 7.177297 2.307995 7.766164 24 C 9.303932 7.563777 7.249463 1.377726 6.863549 25 C 10.631859 8.976235 8.576400 2.459623 5.388564 26 C 11.808857 10.034553 9.739293 3.741037 4.831527 27 C 13.044150 11.337006 10.975075 4.879660 3.508947 28 C 13.218376 11.684901 11.179536 5.072718 2.596034 29 C 12.188289 10.800516 10.192086 4.226242 3.509628 30 C 10.859829 9.426205 8.851230 2.840471 4.833159 31 C 14.580453 13.093830 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572265 16.179659 33 H 2.152411 3.226342 2.129124 7.332479 14.510505 34 H 5.895692 4.210883 4.476896 4.112627 11.214903 35 H 7.432478 6.882907 6.562954 5.482157 10.940711 36 H 6.022576 4.875169 4.031635 2.566611 9.718057 37 H 10.053610 8.029475 8.069644 3.351218 7.730198 38 H 11.847456 9.944737 9.784562 4.095372 5.635197 39 H 13.955351 12.176192 11.878812 5.845191 3.487826 40 H 12.509883 11.279379 10.571316 4.860795 3.489042 41 H 10.082460 8.799903 8.125090 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942459 12.126525 43 H 4.146899 2.792812 2.085987 5.114035 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621682 1.516433 0.000000 15 C 4.643455 4.124098 2.680859 1.558252 0.000000 16 C 5.044071 5.059058 3.892164 2.586814 1.482898 17 C 5.750033 5.746692 4.983453 3.820583 2.455484 18 C 6.301522 5.866982 5.296093 4.364250 2.818222 19 C 5.736777 4.917223 4.478467 3.862046 2.419304 20 C 4.803530 3.856158 3.151697 2.664491 1.473072 21 C 5.478320 4.791874 2.596580 1.470828 1.576190 22 C 6.614621 6.176434 3.879821 2.616659 2.672787 23 C 8.507769 8.405657 6.081318 4.784641 4.870083 24 C 8.801035 8.378528 6.032529 4.829447 4.728086 25 C 10.201203 9.648696 7.309959 6.184377 5.971432 26 C 11.284957 10.869574 8.487007 7.328479 7.192488 27 C 12.578098 12.062115 9.691737 8.580188 8.371472 28 C 12.888239 12.166318 9.869883 8.845984 8.515245 29 C 11.961655 11.098202 8.886968 7.934159 7.522610 30 C 10.595878 9.793545 7.559019 6.563240 6.187782 31 C 14.288079 13.505545 11.231966 10.244190 9.878073 32 H 1.080307 3.136552 4.463510 4.877417 5.409346 33 H 3.151943 1.080351 2.873390 4.068329 4.438774 34 H 5.145193 5.494970 4.171292 2.767290 2.225221 35 H 7.367434 6.915510 6.323493 5.352825 3.797247 36 H 5.947505 4.884281 2.758834 2.182964 2.210341 37 H 9.279942 9.328791 7.024323 5.724129 5.842190 38 H 11.210744 10.982421 8.583653 7.380121 7.363774 39 H 13.430769 13.001969 10.606512 9.474504 9.311886 40 H 12.393082 11.380186 9.274805 8.418423 7.924807 41 H 9.920188 8.982575 6.848563 5.939010 5.479323 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899536 3.168862 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731684 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877044 23 C 4.717549 5.571832 6.311930 6.615657 6.136517 24 C 4.830140 5.572424 6.004041 6.184102 5.776662 25 C 6.089672 6.658313 6.901700 7.105788 6.845831 26 C 7.166550 7.723497 8.080934 8.394264 8.152849 27 C 8.374532 8.828562 9.053165 9.367105 9.216996 28 C 8.649928 9.005325 9.004084 9.227845 9.162670 29 C 7.792804 8.121756 7.972660 8.082340 8.030890 30 C 6.479084 6.906847 6.853460 6.937788 6.789141 31 C 10.016995 10.301070 10.216720 10.444782 10.447324 32 H 5.567990 6.196305 6.874509 6.464349 5.641593 33 H 5.546602 6.151496 6.027406 4.908685 3.894595 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727721 37 H 5.536923 6.333497 7.163367 7.574208 7.140090 38 H 7.219665 7.850991 8.391759 8.768875 8.464170 39 H 9.239473 9.694913 9.991732 10.363408 10.213696 40 H 8.287968 8.528837 8.198561 8.225844 8.250268 41 H 5.925490 6.327830 6.123363 6.072063 5.924736 42 H 4.312701 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098316 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953758 3.764739 2.421975 30 C 5.127584 4.132148 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305185 7.330629 9.053269 9.468562 10.898859 33 H 5.003984 6.455417 8.789817 8.599753 9.773828 34 H 2.962807 3.063370 4.266273 4.680908 6.028106 35 H 4.866812 5.269608 6.682029 6.286952 6.999429 36 H 1.085497 2.131482 4.486515 3.911613 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944664 38 H 6.293335 4.840447 2.722218 2.734422 2.162253 39 H 8.228327 6.868847 5.067701 4.654370 3.406352 40 H 6.951782 6.156547 5.896938 4.634909 3.406481 41 H 4.471478 3.734005 4.039335 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199569 7.344292 43 H 3.083855 4.111744 6.089262 6.130084 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624810 12.751716 11.375620 33 H 11.052168 12.175073 12.160357 11.019374 9.770318 34 H 6.958705 8.237768 8.685538 7.971903 6.641768 35 H 8.126944 8.983048 8.853434 7.840536 6.847913 36 H 6.263552 7.328270 7.311893 6.226944 4.936422 37 H 2.911914 4.245797 5.282117 5.310818 4.312793 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603066 9.718234 9.743302 8.659601 7.392040 43 H 8.494858 9.710490 9.964005 9.061174 7.747550 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451065 4.167932 0.000000 34 H 10.082530 5.538385 6.120256 0.000000 35 H 9.980232 7.909672 7.018536 4.186002 0.000000 36 H 8.631218 6.871824 4.861297 3.973705 5.112443 37 H 6.624396 9.746579 9.767505 4.957662 7.475123 38 H 4.586959 11.773169 11.262463 6.851255 8.501595 39 H 2.673584 14.054982 13.153412 9.021942 9.904690 40 H 2.673909 13.227826 11.204140 8.587569 8.001073 41 H 4.600791 10.747723 8.889132 6.239862 6.156468 42 H 11.051663 5.193965 2.567905 4.797550 6.237049 43 H 11.325486 4.806534 3.519913 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612547 2.250493 0.000000 39 H 8.327218 4.698248 2.460648 0.000000 40 H 6.549908 6.332834 4.958746 4.300927 0.000000 41 H 4.134330 4.786141 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830590 10.684810 8.928108 43 H 3.236237 6.968635 8.521807 10.577371 9.502991 41 42 43 41 H 0.000000 42 H 6.577477 0.000000 43 H 7.124349 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325250584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000021 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2259 2138. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000145 -0.000000208 -0.000000952 2 9 -0.000000239 0.000001122 0.000000384 3 9 -0.000000316 0.000001403 0.000000725 4 8 0.000000002 0.000000920 -0.000000902 5 1 -0.000000087 0.000001323 -0.000001023 6 7 -0.000000399 0.000002729 -0.000000355 7 7 -0.000000210 0.000002046 -0.000000791 8 7 -0.000000287 0.000001746 -0.000000395 9 7 0.000000087 -0.000000657 -0.000000016 10 7 0.000000488 -0.000003799 0.000000934 11 6 -0.000000343 0.000002630 -0.000000681 12 6 -0.000000313 0.000002172 -0.000000076 13 6 -0.000000144 0.000001181 -0.000000387 14 6 -0.000000083 0.000000849 -0.000000386 15 6 -0.000000168 0.000000869 0.000000154 16 6 -0.000000163 0.000000922 0.000000042 17 6 -0.000000225 0.000001078 0.000000489 18 6 -0.000000297 0.000001031 0.000001082 19 6 -0.000000383 0.000001168 0.000001142 20 6 -0.000000275 0.000001095 0.000000739 21 6 -0.000000051 0.000000304 -0.000000064 22 6 0.000000071 -0.000000207 -0.000000246 23 6 0.000000280 -0.000000918 -0.000000807 24 6 0.000000232 -0.000001068 -0.000000311 25 6 0.000000267 -0.000001673 -0.000000008 26 6 0.000000407 -0.000002130 -0.000000349 27 6 0.000000435 -0.000002676 -0.000000083 28 6 0.000000384 -0.000002771 0.000000475 29 6 0.000000278 -0.000002323 0.000000790 30 6 0.000000220 -0.000001809 0.000000500 31 6 0.000000443 -0.000003353 0.000000779 32 1 -0.000000341 0.000002904 -0.000000979 33 1 -0.000000373 0.000002152 0.000000257 34 1 -0.000000091 0.000000872 -0.000000386 35 1 -0.000000322 0.000000839 0.000001406 36 1 -0.000000055 0.000000189 0.000000236 37 1 0.000000333 -0.000001132 -0.000001094 38 1 0.000000435 -0.000002048 -0.000000764 39 1 0.000000523 -0.000003020 -0.000000306 40 1 0.000000235 -0.000002418 0.000001214 41 1 0.000000145 -0.000001440 0.000000750 42 1 -0.000000190 0.000001073 0.000000021 43 1 -0.000000060 0.000001035 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000016 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.32D-11 DEPred=-2.81D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.63106595D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86859 0.13141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 -0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 -0.00000 -0.00000 -0.00000 3.23961 R3 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 -0.00000 0.00000 0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 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1.79462 -0.00000 0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 0.00000 -0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 -0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 -0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 -0.00000 -0.00000 -0.00000 2.21663 A14 2.14192 -0.00000 0.00000 -0.00000 0.00000 2.14192 A15 1.92507 -0.00000 -0.00000 -0.00000 -0.00000 1.92507 A16 1.88765 0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 -0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 -0.00000 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3.07447 D55 -2.46939 0.00000 -0.00000 0.00000 0.00000 -2.46939 D56 0.52756 0.00000 -0.00000 0.00000 0.00000 0.52757 D57 1.24706 0.00000 -0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 -0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32337 -0.00000 -0.00000 -0.00000 -0.00000 2.32336 D62 -0.03067 -0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 -0.00000 -0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 0.00000 -0.00000 0.00000 0.00000 -2.82939 D68 0.51823 -0.00000 -0.00000 0.00000 -0.00000 0.51823 D69 0.50989 0.00000 -0.00000 0.00000 0.00000 0.50989 D70 -2.42568 0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 -0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 D73 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0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.349130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612496 5.315360 7.281428 2 9 0 -1.115671 7.945785 3.831367 3 9 0 3.888852 9.618388 3.864483 4 8 0 3.105099 5.629127 4.901138 5 1 0 3.257153 5.388173 3.965632 6 7 0 5.277055 7.434522 0.956563 7 7 0 4.369513 6.034440 2.467811 8 7 0 4.958078 7.079231 3.088884 9 7 0 2.047209 7.544766 8.477737 10 7 0 -0.367746 9.397642 15.460561 11 6 0 4.583845 6.293992 1.190473 12 6 0 5.490522 7.902979 2.173893 13 6 0 4.934248 7.174475 4.540274 14 6 0 3.530663 6.931665 5.060430 15 6 0 2.415900 8.011404 4.920373 16 6 0 1.057800 7.521379 4.582104 17 6 0 0.114235 8.377770 4.147383 18 6 0 0.348398 9.808771 4.259099 19 6 0 1.637492 10.186834 4.203007 20 6 0 2.661770 9.350703 4.358439 21 6 0 3.062555 7.583974 6.292787 22 6 0 2.279402 6.924843 7.358517 23 6 0 0.980516 5.534062 8.859936 24 6 0 1.311182 6.769197 9.346579 25 6 0 0.950138 7.317847 10.667414 26 6 0 0.332427 6.522220 11.641483 27 6 0 -0.010164 7.052488 12.875005 28 6 0 0.268343 8.396469 13.151355 29 6 0 0.890090 9.200406 12.190021 30 6 0 1.226997 8.659682 10.958158 31 6 0 -0.084005 8.951158 14.430556 32 1 0 4.227303 5.638185 0.409540 33 1 0 6.007550 8.813877 2.438667 34 1 0 0.825968 6.470177 4.700504 35 1 0 -0.477047 10.446096 4.570777 36 1 0 3.689888 8.376076 6.689434 37 1 0 0.405201 4.750900 9.331425 38 1 0 0.122496 5.476875 11.442764 39 1 0 -0.487390 6.433534 13.626255 40 1 0 1.104028 10.240025 12.411351 41 1 0 1.708255 9.272552 10.205418 42 1 0 5.317381 8.152127 4.821919 43 1 0 5.576971 6.395826 4.960053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124934 0.000000 3 F 5.947550 5.276736 0.000000 4 O 2.827029 4.932162 4.195608 0.000000 5 H 3.701986 5.067642 4.278317 0.977931 0.000000 6 N 7.610765 7.028004 3.892605 4.851444 4.161977 7 N 5.593668 5.966555 3.876391 2.772020 1.974456 8 N 5.646378 6.180019 2.862188 2.969949 2.553725 9 N 2.567174 5.635014 5.382720 4.192955 5.145284 10 N 9.353320 11.743315 12.354610 11.737282 12.702328 11 C 6.847362 6.495169 4.322609 4.049415 3.206576 12 C 6.915329 6.811083 2.892416 4.277676 3.810842 13 C 4.690871 6.139951 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912003 15 C 3.672695 3.696247 2.422166 2.480042 2.915575 16 C 3.529951 2.338313 3.595452 2.806035 3.125341 17 C 4.630915 1.341323 3.983327 4.131399 4.341504 18 C 5.560859 2.407732 3.567461 5.047875 5.299874 19 C 5.762686 3.569359 2.346561 4.838797 5.070187 20 C 5.092035 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862825 3.273877 2.399984 3.205473 22 C 1.743887 5.000963 4.696146 2.898167 3.850846 23 C 1.714327 5.957928 7.077760 4.493882 5.399867 24 C 2.543478 6.139343 6.694449 4.927458 5.886307 25 C 3.989183 7.168920 7.759408 6.383227 7.345737 26 C 4.701613 8.069785 9.094841 7.342859 8.292090 27 C 6.077725 9.154645 10.147694 8.678329 9.634429 28 C 6.764320 9.432963 10.042269 9.152675 10.117328 29 C 6.301566 8.687016 8.859000 8.413568 9.368921 30 C 4.985122 7.535841 7.637069 7.028445 7.982464 31 C 8.197998 10.696631 11.307992 10.583766 11.548715 32 H 7.359638 6.751392 5.281401 4.629673 3.694522 33 H 7.416768 7.309821 2.677512 4.962924 4.650995 34 H 2.934858 2.588973 4.471177 2.437634 2.760693 35 H 6.167517 2.684422 4.499447 6.011996 6.316093 36 H 3.746197 5.607772 3.092455 3.329521 4.066193 37 H 2.445132 6.539953 8.106524 5.261957 6.109950 38 H 4.422997 8.097033 9.421673 7.191104 8.108109 39 H 6.776183 9.930834 11.161854 9.469990 10.413549 40 H 7.129303 9.154601 9.010584 9.037033 9.975298 41 H 4.921205 7.096717 6.714318 6.584916 7.511485 42 H 5.274713 6.512138 2.259935 3.356486 3.552071 43 H 4.719454 6.961879 3.799332 2.588715 2.717682 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142444 0.000000 10 N 15.687051 14.232509 13.667401 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420321 12 C 1.321707 2.198747 1.341367 7.191883 14.597565 13 C 3.609449 2.431812 1.454707 4.896501 12.341243 14 C 4.488259 2.868859 2.438500 3.775516 11.377230 15 C 4.922478 3.706758 3.268940 3.606733 10.989354 16 C 5.563650 4.201031 4.199687 4.019383 11.130740 17 C 6.142130 5.139995 5.125372 4.814795 11.369276 18 C 6.390263 5.798590 5.483516 5.080215 11.231858 19 C 5.600093 5.264715 4.682389 5.041995 11.461952 20 C 4.699385 4.181921 3.470503 4.539571 11.508140 21 C 5.779414 4.328930 3.756696 2.409663 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766165 24 C 9.303933 7.563775 7.249463 1.377726 6.863549 25 C 10.631860 8.976233 8.576401 2.459623 5.388564 26 C 11.808859 10.034552 9.739294 3.741037 4.831527 27 C 13.044152 11.337005 10.975077 4.879661 3.508947 28 C 13.218377 11.684900 11.179537 5.072718 2.596034 29 C 12.188289 10.800514 10.192086 4.226242 3.509628 30 C 10.859829 9.426203 8.851230 2.840471 4.833159 31 C 14.580454 13.093828 12.552300 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572262 16.179655 33 H 2.152411 3.226342 2.129124 7.332483 14.510510 34 H 5.895696 4.210878 4.476896 4.112622 11.214893 35 H 7.432483 6.882900 6.562955 5.482146 10.940686 36 H 6.022577 4.875167 4.031635 2.566612 9.718058 37 H 10.053612 8.029474 8.069644 3.351218 7.730198 38 H 11.847458 9.944738 9.784565 4.095373 5.635197 39 H 13.955353 12.176192 11.878815 5.845191 3.487826 40 H 12.509882 11.279376 10.571316 4.860795 3.489042 41 H 10.082460 8.799899 8.125089 2.466783 5.651722 42 H 3.931610 3.305280 2.069690 4.942461 12.126528 43 H 4.146898 2.792816 2.085987 5.114038 12.434277 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061081 3.621684 1.516433 0.000000 15 C 4.643452 4.124102 2.680859 1.558252 0.000000 16 C 5.044068 5.059063 3.892164 2.586815 1.482898 17 C 5.750031 5.746699 4.983454 3.820583 2.455484 18 C 6.301519 5.866990 5.296093 4.364250 2.818222 19 C 5.736774 4.917229 4.478466 3.862046 2.419304 20 C 4.803526 3.856162 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614619 6.176437 3.879821 2.616659 2.672787 23 C 8.507769 8.405659 6.081318 4.784641 4.870082 24 C 8.801034 8.378530 6.032530 4.829448 4.728083 25 C 10.201202 9.648699 7.309962 6.184377 5.971429 26 C 11.284956 10.869577 8.487011 7.328480 7.192485 27 C 12.578097 12.062118 9.691741 8.580189 8.371468 28 C 12.888237 12.166321 9.869886 8.845985 8.515241 29 C 11.961652 11.098204 8.886971 7.934160 7.522606 30 C 10.595876 9.793547 7.559020 6.563240 6.187778 31 C 14.288077 13.505548 11.231970 10.244191 9.878068 32 H 1.080307 3.136552 4.463511 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068333 4.438781 34 H 5.145191 5.494975 4.171292 2.767290 2.225221 35 H 7.367431 6.915518 6.323492 5.352824 3.797247 36 H 5.947504 4.884283 2.758834 2.182964 2.210341 37 H 9.279941 9.328793 7.024323 5.724129 5.842190 38 H 11.210744 10.982425 8.583657 7.380122 7.363771 39 H 13.430769 13.001973 10.606517 9.474505 9.311882 40 H 12.393078 11.380188 9.274806 8.418423 7.924803 41 H 9.920185 8.982576 6.848563 5.939009 5.479320 42 H 4.144652 2.665351 1.087160 2.176873 2.906559 43 H 3.899538 3.168859 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731682 4.056137 3.629444 2.650218 22 C 3.091381 4.136463 4.653193 4.583653 3.877043 23 C 4.717547 5.571828 6.311926 6.615655 6.136516 24 C 4.830134 5.572416 6.004032 6.184096 5.776659 25 C 6.089665 6.658301 6.901688 7.105780 6.845827 26 C 7.166541 7.723484 8.080919 8.394254 8.152844 27 C 8.374522 8.828547 9.053149 9.367094 9.216991 28 C 8.649918 9.005310 9.004067 9.227833 9.162664 29 C 7.792796 8.121743 7.972644 8.082329 8.030885 30 C 6.479077 6.906835 6.853447 6.937778 6.789136 31 C 10.016985 10.301054 10.216702 10.444769 10.447318 32 H 5.567985 6.196299 6.874503 6.464342 5.641586 33 H 5.546611 6.151509 6.027420 4.908698 3.894605 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387177 4.373180 3.697769 2.727721 37 H 5.536921 6.333494 7.163364 7.574206 7.140090 38 H 7.219657 7.850977 8.391746 8.768866 8.464166 39 H 9.239463 9.694896 9.991715 10.363396 10.213691 40 H 8.287960 8.528824 8.198546 8.225833 8.250263 41 H 5.925484 6.327821 6.123352 6.072055 5.924733 42 H 4.312700 5.251537 5.268019 4.250256 2.950198 43 H 4.672539 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539644 1.475119 0.000000 26 C 6.098317 4.721929 3.022165 2.507098 1.401213 27 C 7.283521 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489209 5.518316 4.953759 3.764739 2.421975 30 C 5.127584 4.132147 3.772637 2.485600 1.400608 31 C 8.831383 7.726926 6.621296 5.705640 4.230649 32 H 6.305182 7.330627 9.053268 9.468559 10.898856 33 H 5.003988 6.455421 8.789821 8.599758 9.773833 34 H 2.962807 3.063368 4.266271 4.680903 6.028099 35 H 4.866810 5.269604 6.682024 6.286941 6.999413 36 H 1.085497 2.131483 4.486515 3.911613 4.944735 37 H 4.931649 3.482963 1.080108 2.212364 2.944664 38 H 6.293336 4.840447 2.722218 2.734422 2.162253 39 H 8.228328 6.868847 5.067701 4.654370 3.406352 40 H 6.951781 6.156546 5.896938 4.634909 3.406481 41 H 4.471477 3.734005 4.039336 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199570 7.344294 43 H 3.083855 4.111745 6.089263 6.130088 7.404842 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920911 13.241760 13.624806 12.751712 11.375616 33 H 11.052173 12.175078 12.160362 11.019379 9.770322 34 H 6.958698 8.237759 8.685530 7.971896 6.641761 35 H 8.126926 8.983027 8.853412 7.840516 6.847897 36 H 6.263554 7.328271 7.311895 6.226945 4.936423 37 H 2.911913 4.245797 5.282117 5.310819 4.312794 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874738 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603070 9.718238 9.743305 8.659603 7.392042 43 H 8.494864 9.710497 9.964012 9.061179 7.747554 31 32 33 34 35 31 C 0.000000 32 H 15.038353 0.000000 33 H 13.451070 4.167932 0.000000 34 H 10.082521 5.538381 6.120264 0.000000 35 H 9.980209 7.909665 7.018549 4.186002 0.000000 36 H 8.631220 6.871822 4.861301 3.973705 5.112440 37 H 6.624396 9.746578 9.767508 4.957660 7.475118 38 H 4.586959 11.773168 11.262469 6.851247 8.501577 39 H 2.673584 14.054980 13.153418 9.021933 9.904668 40 H 2.673909 13.227821 11.204144 8.587562 8.001054 41 H 4.600792 10.747719 8.889136 6.239857 6.156454 42 H 11.051666 5.193964 2.567905 4.797550 6.237048 43 H 11.325494 4.806536 3.519908 4.758668 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612548 2.250491 0.000000 39 H 8.327220 4.698248 2.460648 0.000000 40 H 6.549909 6.332834 4.958746 4.300927 0.000000 41 H 4.134329 4.786142 4.295675 4.958125 2.483391 42 H 2.487268 7.485553 8.830594 10.684814 8.928109 43 H 3.236237 6.968636 8.521814 10.577379 9.502996 41 42 43 41 H 0.000000 42 H 6.577477 0.000000 43 H 7.124351 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270205 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7328282799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2659 2480. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000128 -0.000000210 -0.000000924 2 9 -0.000000173 0.000001131 0.000000381 3 9 -0.000000245 0.000001404 0.000000744 4 8 -0.000000064 0.000000895 -0.000000907 5 1 -0.000000065 0.000001327 -0.000001004 6 7 -0.000000417 0.000002739 -0.000000298 7 7 -0.000000140 0.000002029 -0.000000838 8 7 -0.000000255 0.000001792 -0.000000447 9 7 0.000000152 -0.000000683 0.000000045 10 7 0.000000510 -0.000003821 0.000000964 11 6 -0.000000316 0.000002505 -0.000000700 12 6 -0.000000410 0.000002284 -0.000000041 13 6 -0.000000113 0.000001175 -0.000000409 14 6 -0.000000062 0.000000849 -0.000000392 15 6 -0.000000106 0.000000839 0.000000219 16 6 -0.000000195 0.000000919 0.000000055 17 6 -0.000000334 0.000001122 0.000000433 18 6 -0.000000213 0.000001077 0.000001058 19 6 -0.000000381 0.000000948 0.000001168 20 6 -0.000000411 0.000001283 0.000000708 21 6 -0.000000035 0.000000341 -0.000000086 22 6 0.000000024 -0.000000174 -0.000000282 23 6 0.000000232 -0.000000888 -0.000000796 24 6 0.000000221 -0.000001115 -0.000000326 25 6 0.000000263 -0.000001693 -0.000000018 26 6 0.000000389 -0.000002130 -0.000000337 27 6 0.000000464 -0.000002710 -0.000000085 28 6 0.000000390 -0.000002784 0.000000501 29 6 0.000000282 -0.000002317 0.000000759 30 6 0.000000219 -0.000001779 0.000000514 31 6 0.000000433 -0.000003324 0.000000719 32 1 -0.000000325 0.000002888 -0.000000985 33 1 -0.000000396 0.000002146 0.000000251 34 1 -0.000000090 0.000000823 -0.000000379 35 1 -0.000000328 0.000000837 0.000001400 36 1 -0.000000051 0.000000198 0.000000235 37 1 0.000000340 -0.000001124 -0.000001100 38 1 0.000000444 -0.000002050 -0.000000753 39 1 0.000000548 -0.000003032 -0.000000303 40 1 0.000000225 -0.000002405 0.000001205 41 1 0.000000113 -0.000001431 0.000000753 42 1 -0.000000171 0.000001084 0.000000031 43 1 -0.000000083 0.000001033 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 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 0.000000138 RMS 0.000000038 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= 1.82D-11 DEPred=-1.35D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.00817705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 8.90542866D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 0.00000 0.00000 3.23961 R3 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 0.00000 0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53482 -0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 0.00000 0.00000 2.18814 R16 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 0.00000 0.00000 2.86564 R19 2.05444 0.00000 0.00000 -0.00000 -0.00000 2.05444 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R35 2.04111 -0.00000 0.00000 -0.00000 -0.00000 2.04111 R36 2.78757 -0.00000 0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 -0.00000 0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 -0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87040 A3 1.79462 0.00000 0.00000 0.00000 0.00000 1.79462 A4 1.79465 0.00000 0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A8 1.94961 -0.00000 0.00000 -0.00000 -0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 0.00000 0.00000 -0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 0.00000 0.00000 0.00000 1.96202 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 1.97916 A22 2.00775 0.00000 0.00000 -0.00000 -0.00000 2.00775 A23 2.00129 0.00000 0.00000 -0.00000 -0.00000 2.00129 A24 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A25 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A26 2.03389 0.00000 0.00000 -0.00000 -0.00000 2.03389 A27 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A28 1.94581 -0.00000 0.00000 -0.00000 -0.00000 1.94581 A29 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 A30 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A31 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A32 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A33 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A36 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A37 2.01289 -0.00000 0.00000 -0.00000 -0.00000 2.01289 A38 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 A39 2.18267 0.00000 0.00000 0.00000 0.00000 2.18267 A40 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A41 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 A42 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A43 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A44 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18356 A45 2.03293 -0.00000 0.00000 -0.00000 -0.00000 2.03293 A46 2.13117 0.00000 0.00000 0.00000 0.00000 2.13117 A47 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A48 1.94792 -0.00000 0.00000 -0.00000 -0.00000 1.94792 A49 1.99299 -0.00000 0.00000 0.00000 0.00000 1.99299 A50 2.19257 0.00000 0.00000 0.00000 0.00000 2.19257 A51 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A52 1.93221 -0.00000 0.00000 -0.00000 -0.00000 1.93221 A53 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A54 2.24987 0.00000 0.00000 -0.00000 -0.00000 2.24987 A55 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A56 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20822 A58 2.11667 0.00000 0.00000 -0.00000 -0.00000 2.11667 A59 2.08727 -0.00000 0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 0.00000 0.00000 0.00000 0.00000 2.07925 A61 2.10659 -0.00000 0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -2.56116 D41 2.45296 -0.00000 0.00000 -0.00000 -0.00000 2.45296 D42 -0.06660 -0.00000 0.00000 -0.00000 -0.00000 -0.06660 D43 0.07398 0.00000 0.00000 0.00000 0.00000 0.07398 D44 2.66665 -0.00000 0.00000 0.00000 0.00000 2.66665 D45 -2.39358 -0.00000 0.00000 0.00001 0.00001 -2.39358 D46 0.19909 -0.00000 0.00000 0.00000 0.00000 0.19909 D47 -2.87810 0.00000 0.00000 0.00000 0.00000 -2.87809 D48 0.27821 0.00000 0.00000 0.00000 0.00000 0.27821 D49 -0.28932 0.00000 0.00000 0.00000 0.00000 -0.28932 D50 2.86698 0.00000 0.00000 -0.00000 -0.00000 2.86698 D51 2.28819 0.00000 0.00000 0.00000 0.00000 2.28820 D52 -0.83869 -0.00000 0.00000 0.00000 0.00000 -0.83869 D53 0.07751 -0.00000 0.00000 -0.00001 -0.00001 0.07751 D54 3.07447 -0.00000 0.00000 -0.00000 -0.00000 3.07446 D55 -2.46939 -0.00000 0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 -0.00000 0.00000 -0.00000 -0.00000 0.52756 D57 1.24707 -0.00000 0.00000 -0.00001 -0.00001 1.24706 D58 -2.03916 -0.00000 0.00000 -0.00001 -0.00001 -2.03917 D59 -0.20141 0.00000 0.00000 -0.00000 -0.00000 -0.20141 D60 -2.55545 -0.00000 0.00000 -0.00000 -0.00000 -2.55545 D61 2.32336 0.00000 0.00000 0.00000 0.00000 2.32337 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D64 -0.20819 -0.00000 0.00000 -0.00000 -0.00000 -0.20820 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 0.00000 0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 -0.00000 -0.00000 -0.27438 D72 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64563 D73 2.73691 -0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 0.00000 0.00000 -0.25400 D75 -0.12655 -0.00000 0.00000 -0.00002 -0.00002 -0.12657 D76 3.00202 -0.00000 0.00000 -0.00002 -0.00002 3.00201 D77 1.19189 -0.00000 0.00000 -0.00001 -0.00001 1.19187 D78 -1.96272 -0.00000 0.00000 -0.00002 -0.00002 -1.96274 D79 -2.74184 -0.00000 0.00000 -0.00001 -0.00001 -2.74185 D80 0.38673 -0.00000 0.00000 -0.00001 -0.00001 0.38672 D81 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12683 -0.00000 0.00000 0.00001 0.00001 -3.12682 D84 0.00699 0.00000 0.00000 0.00001 0.00001 0.00699 D85 -3.01774 0.00000 0.00000 0.00005 0.00005 -3.01768 D86 0.12475 0.00000 0.00000 0.00005 0.00005 0.12481 D87 0.13196 0.00000 0.00000 0.00006 0.00006 0.13202 D88 -3.00873 -0.00000 0.00000 0.00005 0.00005 -3.00868 D89 -3.13357 -0.00000 0.00000 0.00000 0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 0.00001 0.00001 0.01696 D91 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.12554 0.00000 0.00000 0.00001 0.00001 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 0.00000 -0.00001 -0.00001 3.12911 D100 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 -0.00000 0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 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 0.000034 0.000004 NO Predicted change in Energy=-1.327116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612451 5.315379 7.281413 2 9 0 -1.115665 7.945805 3.831321 3 9 0 3.888865 9.618388 3.864490 4 8 0 3.105082 5.629131 4.901138 5 1 0 3.257148 5.388172 3.965637 6 7 0 5.277070 7.434508 0.956576 7 7 0 4.369531 6.034423 2.467824 8 7 0 4.958083 7.079221 3.088896 9 7 0 2.047198 7.544770 8.477737 10 7 0 -0.367706 9.397617 15.460587 11 6 0 4.583868 6.293973 1.190486 12 6 0 5.490526 7.902971 2.173905 13 6 0 4.934242 7.174469 4.540286 14 6 0 3.530652 6.931667 5.060432 15 6 0 2.415895 8.011412 4.920366 16 6 0 1.057796 7.521392 4.582084 17 6 0 0.114239 8.377787 4.147351 18 6 0 0.348407 9.808786 4.259066 19 6 0 1.637502 10.186843 4.202986 20 6 0 2.661776 9.350709 4.358433 21 6 0 3.062537 7.583980 6.292784 22 6 0 2.279379 6.924853 7.358511 23 6 0 0.980478 5.534078 8.859925 24 6 0 1.311164 6.769204 9.346576 25 6 0 0.950133 7.317848 10.667418 26 6 0 0.332475 6.522204 11.641505 27 6 0 -0.010105 7.052465 12.875033 28 6 0 0.268361 8.396457 13.151369 29 6 0 0.890056 9.200412 12.190017 30 6 0 1.226953 8.659694 10.958149 31 6 0 -0.083975 8.951140 14.430576 32 1 0 4.227337 5.638160 0.409553 33 1 0 6.007545 8.813874 2.438681 34 1 0 0.825958 6.470191 4.700483 35 1 0 -0.477039 10.446115 4.570734 36 1 0 3.689872 8.376080 6.689435 37 1 0 0.405150 4.750922 9.331410 38 1 0 0.122581 5.476848 11.442797 39 1 0 -0.487289 6.433497 13.626298 40 1 0 1.103963 10.240039 12.411336 41 1 0 1.708171 9.272578 10.205394 42 1 0 5.317379 8.152119 4.821932 43 1 0 5.576957 6.395818 4.960071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124929 0.000000 3 F 5.947547 5.276737 0.000000 4 O 2.827030 4.932159 4.195608 0.000000 5 H 3.701986 5.067645 4.278321 0.977931 0.000000 6 N 7.610762 7.027991 3.892610 4.851442 4.161974 7 N 5.593671 5.966564 3.876406 2.772023 1.974457 8 N 5.646379 6.180015 2.862192 2.969949 2.553724 9 N 2.567174 5.635044 5.382720 4.192953 5.145284 10 N 9.353319 11.743382 12.354618 11.737278 12.702327 11 C 6.847362 6.495171 4.322622 4.049415 3.206575 12 C 6.915326 6.811066 2.892413 4.277673 3.810839 13 C 4.690873 6.139949 2.742673 2.421593 2.516690 14 C 3.350320 4.911971 2.962611 1.379523 1.912004 15 C 3.672691 3.696247 2.422166 2.480042 2.915579 16 C 3.529945 2.338312 3.595453 2.806034 3.125345 17 C 4.630910 1.341323 3.983328 4.131397 4.341508 18 C 5.560854 2.407732 3.567462 5.047874 5.299878 19 C 5.762682 3.569358 2.346562 4.838795 5.070190 20 C 5.092031 4.064562 1.349585 3.786976 4.026221 21 C 2.868220 4.862828 3.273873 2.399984 3.205474 22 C 1.743887 5.000974 4.696143 2.898166 3.850847 23 C 1.714327 5.957944 7.077759 4.493881 5.399867 24 C 2.543477 6.139375 6.694449 4.927456 5.886307 25 C 3.989182 7.168966 7.759410 6.383224 7.345736 26 C 4.701613 8.069865 9.094846 7.342852 8.292086 27 C 6.077725 9.154728 10.147700 8.678322 9.634426 28 C 6.764318 9.433023 10.042275 9.152671 10.117327 29 C 6.301565 8.687045 8.859004 8.413569 9.368924 30 C 4.985121 7.535859 7.637071 7.028446 7.982466 31 C 8.197997 10.696695 11.307999 10.583762 11.548714 32 H 7.359639 6.751400 5.281418 4.629674 3.694522 33 H 7.416763 7.309796 2.677495 4.962920 4.650991 34 H 2.934853 2.588973 4.471177 2.437632 2.760697 35 H 6.167511 2.684423 4.499447 6.011996 6.316097 36 H 3.746199 5.607775 3.092449 3.329521 4.066193 37 H 2.445132 6.539964 8.106522 5.261957 6.109950 38 H 4.422997 8.097133 9.421676 7.191092 8.108101 39 H 6.776183 9.930936 11.161861 9.469981 10.413543 40 H 7.129302 9.154612 9.010589 9.037036 9.975303 41 H 4.921203 7.096702 6.714318 6.584921 7.511491 42 H 5.274716 6.512137 2.259932 3.356486 3.552070 43 H 4.719458 6.961877 3.799331 2.588715 2.717677 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186092 6.617661 6.142443 0.000000 10 N 15.687053 14.232512 13.667396 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816855 15.420327 12 C 1.321707 2.198747 1.341367 7.191878 14.597560 13 C 3.609450 2.431811 1.454707 4.896496 12.341232 14 C 4.488257 2.868864 2.438500 3.775515 11.377229 15 C 4.922476 3.706770 3.268942 3.606741 10.989370 16 C 5.563643 4.201043 4.199686 4.019400 11.130773 17 C 6.142120 5.140006 5.125370 4.814820 11.369329 18 C 6.390255 5.798603 5.483515 5.080241 11.231916 19 C 5.600087 5.264727 4.682389 5.042013 11.461994 20 C 4.699384 4.181934 3.470505 4.539581 11.508162 21 C 5.779412 4.328935 3.756697 2.409663 9.955122 22 C 7.087360 5.392627 5.042708 1.300336 8.874979 23 C 9.194305 7.252239 7.177296 2.307995 7.766163 24 C 9.303931 7.563778 7.249461 1.377726 6.863548 25 C 10.631859 8.976235 8.576398 2.459623 5.388563 26 C 11.808853 10.034549 9.739283 3.741035 4.831526 27 C 13.044148 11.337003 10.975067 4.879659 3.508947 28 C 13.218377 11.684902 11.179533 5.072718 2.596034 29 C 12.188293 10.800522 10.192090 4.226245 3.509627 30 C 10.859833 9.426211 8.851235 2.840474 4.833158 31 C 14.580454 13.093831 12.552296 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572268 16.179665 33 H 2.152412 3.226342 2.129124 7.332474 14.510500 34 H 5.895689 4.210887 4.476895 4.112639 11.214923 35 H 7.432475 6.882913 6.562954 5.482175 10.940758 36 H 6.022576 4.875171 4.031635 2.566609 9.718055 37 H 10.053610 8.029477 8.069644 3.351219 7.730194 38 H 11.847448 9.944728 9.784546 4.095367 5.635197 39 H 13.955347 12.176186 11.878799 5.845188 3.487826 40 H 12.509890 11.279387 10.571325 4.860799 3.489042 41 H 10.082468 8.799913 8.125101 2.466790 5.651722 42 H 3.931611 3.305280 2.069690 4.942456 12.126517 43 H 4.146900 2.792809 2.085987 5.114027 12.434253 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621680 1.516433 0.000000 15 C 4.643459 4.124095 2.680860 1.558252 0.000000 16 C 5.044074 5.059053 3.892164 2.586815 1.482898 17 C 5.750036 5.746685 4.983453 3.820583 2.455484 18 C 6.301526 5.866976 5.296093 4.364251 2.818223 19 C 5.736782 4.917218 4.478466 3.862046 2.419304 20 C 4.803536 3.856155 3.151697 2.664490 1.473073 21 C 5.478322 4.791873 2.596580 1.470828 1.576190 22 C 6.614622 6.176433 3.879820 2.616659 2.672789 23 C 8.507770 8.405655 6.081316 4.784641 4.870085 24 C 8.801036 8.378526 6.032525 4.829447 4.728091 25 C 10.201205 9.648693 7.309954 6.184376 5.971439 26 C 11.284956 10.869565 8.486991 7.328473 7.192502 27 C 12.578098 12.062107 9.691722 8.580184 8.371486 28 C 12.888241 12.166316 9.869876 8.845983 8.515255 29 C 11.961660 11.098205 8.886972 7.934163 7.522614 30 C 10.595883 9.793549 7.559024 6.563244 6.187784 31 C 14.288082 13.505543 11.231959 10.244189 9.878083 32 H 1.080307 3.136552 4.463510 4.877418 5.409352 33 H 3.151943 1.080351 2.873390 4.068326 4.438768 34 H 5.145194 5.494965 4.171291 2.767290 2.225221 35 H 7.367438 6.915504 6.323493 5.352825 3.797247 36 H 5.947507 4.884280 2.758834 2.182964 2.210341 37 H 9.279942 9.328790 7.024323 5.724130 5.842191 38 H 11.210739 10.982407 8.583627 7.380111 7.363790 39 H 13.430768 13.001958 10.606491 9.474497 9.311903 40 H 12.393089 11.380194 9.274815 8.418429 7.924808 41 H 9.920195 8.982585 6.848579 5.939018 5.479318 42 H 4.144653 2.665352 1.087160 2.176873 2.906561 43 H 3.899534 3.168864 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753979 2.365610 1.344559 0.000000 20 C 2.443189 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731685 4.056140 3.629445 2.650218 22 C 3.091387 4.136472 4.653201 4.583658 3.877045 23 C 4.717554 5.571840 6.311937 6.615662 6.136519 24 C 4.830152 5.572442 6.004058 6.184114 5.776668 25 C 6.089689 6.658338 6.901725 7.105806 6.845841 26 C 7.166582 7.723546 8.080982 8.394298 8.152866 27 C 8.374564 8.828612 9.053216 9.367141 9.217015 28 C 8.649948 9.005357 9.004118 9.227870 9.162683 29 C 7.792810 8.121766 7.972671 8.082350 8.030896 30 C 6.479085 6.906850 6.853463 6.937792 6.789143 31 C 10.017017 10.301104 10.216757 10.444809 10.447338 32 H 5.567995 6.196310 6.874516 6.464356 5.641600 33 H 5.546594 6.151486 6.027395 4.908675 3.894587 34 H 1.082955 2.109839 3.401341 3.836614 3.432871 35 H 3.303006 2.192452 1.088433 2.161885 3.331238 36 H 3.478397 4.387180 4.373183 3.697771 2.727720 37 H 5.536926 6.333502 7.163371 7.574210 7.140091 38 H 7.219707 7.851054 8.391822 8.768917 8.464191 39 H 9.239513 9.694975 9.991796 10.363452 10.213719 40 H 8.287965 8.528833 8.198558 8.225844 8.250270 41 H 5.925475 6.327808 6.123340 6.072048 5.924729 42 H 4.312701 5.251538 5.268021 4.250257 2.950199 43 H 4.672538 5.867708 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423972 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865234 3.587506 2.539643 1.475119 0.000000 26 C 6.098313 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778359 2.421993 28 C 7.450351 6.306109 5.207381 4.267533 2.792530 29 C 6.489213 5.518318 4.953756 3.764739 2.421975 30 C 5.127588 4.132150 3.772634 2.485600 1.400608 31 C 8.831383 7.726926 6.621294 5.705639 4.230648 32 H 6.305187 7.330631 9.053271 9.468564 10.898863 33 H 5.003981 6.455413 8.789814 8.599749 9.773823 34 H 2.962809 3.063375 4.266279 4.680920 6.028122 35 H 4.866813 5.269613 6.682037 6.286971 6.999459 36 H 1.085497 2.131482 4.486515 3.911611 4.944732 37 H 4.931650 3.482963 1.080108 2.212364 2.944662 38 H 6.293328 4.840442 2.722222 2.734421 2.162253 39 H 8.228323 6.868845 5.067702 4.654369 3.406352 40 H 6.951787 6.156549 5.896935 4.634909 3.406481 41 H 4.471486 3.734010 4.039332 2.676203 2.146871 42 H 2.751454 4.143653 6.478289 6.199565 7.344286 43 H 3.083855 4.111742 6.089259 6.130076 7.404826 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407618 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438118 2.455805 3.723067 32 H 11.920915 13.241766 13.624815 12.751722 11.375625 33 H 11.052156 12.175062 12.160352 11.019376 9.770320 34 H 6.958737 8.237798 8.685557 7.971909 6.641769 35 H 8.127004 8.983110 8.853475 7.840548 6.847916 36 H 6.263543 7.328261 7.311891 6.226949 4.936428 37 H 2.911917 4.245798 5.282114 5.310813 4.312788 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408197 3.874739 40 H 3.874291 3.408342 2.155151 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603049 9.718218 9.743295 8.659606 7.392047 43 H 8.494829 9.710462 9.963991 9.061176 7.747555 31 32 33 34 35 31 C 0.000000 32 H 15.038362 0.000000 33 H 13.451060 4.167933 0.000000 34 H 10.082549 5.538387 6.120248 0.000000 35 H 9.980277 7.909679 7.018525 4.186001 0.000000 36 H 8.631216 6.871826 4.861294 3.973707 5.112444 37 H 6.624392 9.746580 9.767503 4.957665 7.475126 38 H 4.586959 11.773170 11.262444 6.851297 8.501671 39 H 2.673584 14.054985 13.153397 9.021981 9.904768 40 H 2.673909 13.227833 11.204148 8.587566 8.001067 41 H 4.600791 10.747729 8.889142 6.239849 6.156437 42 H 11.051656 5.193965 2.567905 4.797550 6.237050 43 H 11.325471 4.806531 3.519916 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612531 2.250505 0.000000 39 H 8.327207 4.698252 2.460649 0.000000 40 H 6.549918 6.332827 4.958746 4.300927 0.000000 41 H 4.134345 4.786134 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830563 10.684787 8.928121 43 H 3.236237 6.968635 8.521764 10.577334 9.503003 41 42 43 41 H 0.000000 42 H 6.577496 0.000000 43 H 7.124371 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270195 0.0637332 0.0618229 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7319438711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000063 0.000043 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3454 2678. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1769 1273. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000172 -0.000000165 -0.000000969 2 9 -0.000000313 0.000001107 0.000000397 3 9 -0.000000398 0.000001435 0.000000730 4 8 0.000000045 0.000001058 -0.000000738 5 1 -0.000000077 0.000001282 -0.000001226 6 7 -0.000000433 0.000002678 -0.000000223 7 7 -0.000000233 0.000002056 -0.000000750 8 7 -0.000000262 0.000001740 -0.000000409 9 7 -0.000000009 -0.000000737 -0.000000008 10 7 0.000000495 -0.000003809 0.000000885 11 6 -0.000000296 0.000002730 -0.000000767 12 6 -0.000000294 0.000002108 -0.000000127 13 6 -0.000000236 0.000001194 -0.000000352 14 6 -0.000000132 0.000000767 -0.000000345 15 6 -0.000000250 0.000000973 0.000000058 16 6 -0.000000155 0.000000888 0.000000024 17 6 -0.000000073 0.000001083 0.000000534 18 6 -0.000000401 0.000000847 0.000001030 19 6 -0.000000268 0.000001375 0.000001190 20 6 -0.000000201 0.000000932 0.000000738 21 6 0.000000000 0.000000290 -0.000000021 22 6 0.000000095 -0.000000251 -0.000000288 23 6 0.000000320 -0.000000830 -0.000000774 24 6 0.000000234 -0.000001031 -0.000000264 25 6 0.000000294 -0.000001630 -0.000000054 26 6 0.000000442 -0.000002055 -0.000000340 27 6 0.000000450 -0.000002612 -0.000000117 28 6 0.000000402 -0.000002792 0.000000433 29 6 0.000000253 -0.000002419 0.000000807 30 6 0.000000192 -0.000001892 0.000000483 31 6 0.000000408 -0.000003305 0.000000908 32 1 -0.000000345 0.000002905 -0.000001002 33 1 -0.000000386 0.000002142 0.000000228 34 1 -0.000000092 0.000000899 -0.000000385 35 1 -0.000000346 0.000000886 0.000001415 36 1 -0.000000062 0.000000198 0.000000243 37 1 0.000000315 -0.000001165 -0.000001084 38 1 0.000000423 -0.000002097 -0.000000785 39 1 0.000000508 -0.000003015 -0.000000298 40 1 0.000000243 -0.000002409 0.000001229 41 1 0.000000171 -0.000001444 0.000000733 42 1 -0.000000196 0.000001081 0.000000014 43 1 -0.000000003 0.000001001 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 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 0.000000209 RMS 0.000000043 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= 1.32D-11 DEPred=-1.33D-11 R=-9.94D-01 Trust test=-9.94D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.59824880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40296 0.59704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 -0.00000 2.55035 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 -0.00000 -0.00000 0.00000 -0.00000 2.55199 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 0.00000 -0.00000 0.00000 2.74900 R13 2.45728 -0.00000 -0.00000 0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 -0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 0.00000 -0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 -0.00000 0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R31 2.51584 0.00000 0.00000 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-0.00000 0.01695 D91 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00367 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13954 D112 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.192309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612471 5.315371 7.281420 2 9 0 -1.115669 7.945789 3.831339 3 9 0 3.888855 9.618390 3.864487 4 8 0 3.105092 5.629130 4.901139 5 1 0 3.257154 5.388172 3.965636 6 7 0 5.277062 7.434516 0.956571 7 7 0 4.369529 6.034429 2.467820 8 7 0 4.958082 7.079227 3.088891 9 7 0 2.047202 7.544769 8.477737 10 7 0 -0.367719 9.397628 15.460578 11 6 0 4.583862 6.293980 1.190482 12 6 0 5.490520 7.902978 2.173900 13 6 0 4.934245 7.174475 4.540282 14 6 0 3.530657 6.931668 5.060431 15 6 0 2.415896 8.011408 4.920369 16 6 0 1.057798 7.521383 4.582091 17 6 0 0.114236 8.377775 4.147363 18 6 0 0.348399 9.808775 4.259078 19 6 0 1.637493 10.186837 4.202994 20 6 0 2.661770 9.350706 4.358435 21 6 0 3.062544 7.583979 6.292785 22 6 0 2.279388 6.924849 7.358514 23 6 0 0.980495 5.534071 8.859930 24 6 0 1.311171 6.769202 9.346577 25 6 0 0.950135 7.317848 10.667416 26 6 0 0.332443 6.522215 11.641491 27 6 0 -0.010141 7.052478 12.875017 28 6 0 0.268356 8.396462 13.151364 29 6 0 0.890084 9.200406 12.190024 30 6 0 1.226985 8.659685 10.958158 31 6 0 -0.083985 8.951148 14.430569 32 1 0 4.227329 5.638166 0.409549 33 1 0 6.007539 8.813882 2.438673 34 1 0 0.825964 6.470182 4.700491 35 1 0 -0.477048 10.446101 4.570749 36 1 0 3.689877 8.376081 6.689434 37 1 0 0.405174 4.750911 9.331417 38 1 0 0.122521 5.476866 11.442774 39 1 0 -0.487353 6.433519 13.626271 40 1 0 1.104014 10.240026 12.411352 41 1 0 1.708229 9.272560 10.205413 42 1 0 5.317378 8.152127 4.821926 43 1 0 5.576965 6.395826 4.960064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124930 0.000000 3 F 5.947548 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701987 5.067644 4.278320 0.977931 0.000000 6 N 7.610763 7.027993 3.892608 4.851442 4.161973 7 N 5.593671 5.966563 3.876403 2.772022 1.974456 8 N 5.646379 6.180016 2.862192 2.969948 2.553724 9 N 2.567174 5.635032 5.382720 4.192954 5.145285 10 N 9.353320 11.743358 12.354614 11.737280 12.702328 11 C 6.847362 6.495171 4.322620 4.049415 3.206575 12 C 6.915326 6.811070 2.892413 4.277673 3.810839 13 C 4.690873 6.139950 2.742674 2.421592 2.516690 14 C 3.350320 4.911971 2.962612 1.379523 1.912004 15 C 3.672692 3.696247 2.422166 2.480042 2.915578 16 C 3.529947 2.338312 3.595453 2.806034 3.125344 17 C 4.630911 1.341323 3.983327 4.131398 4.341507 18 C 5.560855 2.407732 3.567461 5.047874 5.299877 19 C 5.762683 3.569359 2.346562 4.838796 5.070190 20 C 5.092032 4.064562 1.349585 3.786976 4.026220 21 C 2.868220 4.862827 3.273874 2.399984 3.205474 22 C 1.743887 5.000969 4.696144 2.898166 3.850847 23 C 1.714327 5.957937 7.077759 4.493882 5.399868 24 C 2.543478 6.139362 6.694449 4.927457 5.886308 25 C 3.989182 7.168948 7.759409 6.383226 7.345737 26 C 4.701613 8.069825 9.094843 7.342856 8.292089 27 C 6.077725 9.154688 10.147696 8.678326 9.634428 28 C 6.764319 9.433001 10.042271 9.152673 10.117328 29 C 6.301566 8.687044 8.859002 8.413568 9.368923 30 C 4.985122 7.535863 7.637070 7.028445 7.982465 31 C 8.197998 10.696672 11.307995 10.583764 11.548715 32 H 7.359639 6.751399 5.281415 4.629673 3.694522 33 H 7.416764 7.309800 2.677498 4.962920 4.650991 34 H 2.934854 2.588973 4.471177 2.437632 2.760696 35 H 6.167513 2.684422 4.499447 6.011996 6.316096 36 H 3.746198 5.607774 3.092451 3.329521 4.066193 37 H 2.445132 6.539959 8.106523 5.261957 6.109951 38 H 4.422997 8.097077 9.421674 7.191099 8.108106 39 H 6.776183 9.930884 11.161856 9.469987 10.413547 40 H 7.129303 9.154624 9.010586 9.037034 9.975300 41 H 4.921204 7.096727 6.714318 6.584917 7.511488 42 H 5.274716 6.512137 2.259933 3.356486 3.552070 43 H 4.719458 6.961878 3.799332 2.588716 2.717679 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186091 6.617661 6.142443 0.000000 10 N 15.687051 14.232511 13.667397 7.617413 0.000000 11 C 1.355014 1.320946 2.088208 7.816854 15.420325 12 C 1.321707 2.198747 1.341367 7.191879 14.597560 13 C 3.609450 2.431811 1.454707 4.896498 12.341236 14 C 4.488257 2.868863 2.438500 3.775515 11.377229 15 C 4.922476 3.706767 3.268942 3.606738 10.989364 16 C 5.563644 4.201040 4.199686 4.019394 11.130762 17 C 6.142122 5.140005 5.125371 4.814811 11.369310 18 C 6.390256 5.798601 5.483515 5.080231 11.231895 19 C 5.600089 5.264726 4.682389 5.042006 11.461977 20 C 4.699384 4.181932 3.470505 4.539577 11.508153 21 C 5.779412 4.328934 3.756697 2.409662 9.955122 22 C 7.087360 5.392626 5.042708 1.300335 8.874979 23 C 9.194306 7.252239 7.177297 2.307995 7.766164 24 C 9.303931 7.563778 7.249462 1.377726 6.863549 25 C 10.631859 8.976235 8.576399 2.459623 5.388564 26 C 11.808855 10.034552 9.739289 3.741036 4.831527 27 C 13.044149 11.337005 10.975072 4.879660 3.508947 28 C 13.218376 11.684902 11.179535 5.072717 2.596034 29 C 12.188290 10.800518 10.192086 4.226243 3.509628 30 C 10.859830 9.426208 8.851231 2.840472 4.833159 31 C 14.580453 13.093830 12.552297 6.477350 1.157915 32 H 2.151289 2.100886 3.128823 8.572266 16.179662 33 H 2.152411 3.226342 2.129124 7.332476 14.510502 34 H 5.895689 4.210885 4.476895 4.112633 11.214913 35 H 7.432477 6.882911 6.562955 5.482165 10.940732 36 H 6.022576 4.875170 4.031635 2.566610 9.718055 37 H 10.053610 8.029476 8.069644 3.351218 7.730197 38 H 11.847453 9.944735 9.784557 4.095371 5.635197 39 H 13.955350 12.176190 11.878808 5.845190 3.487826 40 H 12.509885 11.279382 10.571317 4.860796 3.489042 41 H 10.082462 8.799906 8.125092 2.466785 5.651722 42 H 3.931611 3.305280 2.069690 4.942458 12.126521 43 H 4.146900 2.792811 2.085987 5.114031 12.434261 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061083 3.621681 1.516433 0.000000 15 C 4.643457 4.124096 2.680859 1.558252 0.000000 16 C 5.044072 5.059055 3.892164 2.586814 1.482898 17 C 5.750035 5.746688 4.983453 3.820583 2.455484 18 C 6.301525 5.866979 5.296093 4.364251 2.818222 19 C 5.736781 4.917220 4.478467 3.862046 2.419304 20 C 4.803534 3.856156 3.151697 2.664491 1.473073 21 C 5.478321 4.791873 2.596580 1.470828 1.576190 22 C 6.614621 6.176433 3.879821 2.616659 2.672788 23 C 8.507770 8.405656 6.081318 4.784641 4.870084 24 C 8.801036 8.378527 6.032527 4.829447 4.728088 25 C 10.201204 9.648694 7.309957 6.184377 5.971435 26 C 11.284957 10.869570 8.487002 7.328477 7.192493 27 C 12.578098 12.062112 9.691731 8.580187 8.371477 28 C 12.888240 12.166317 9.869879 8.845984 8.515250 29 C 11.961657 11.098202 8.886968 7.934160 7.522613 30 C 10.595880 9.793546 7.559019 6.563241 6.187784 31 C 14.288080 13.505544 11.231962 10.244190 9.878078 32 H 1.080307 3.136552 4.463510 4.877417 5.409349 33 H 3.151943 1.080351 2.873390 4.068327 4.438769 34 H 5.145193 5.494967 4.171291 2.767290 2.225221 35 H 7.367437 6.915507 6.323493 5.352825 3.797248 36 H 5.947506 4.884281 2.758834 2.182964 2.210341 37 H 9.279942 9.328790 7.024324 5.724130 5.842190 38 H 11.210742 10.982416 8.583645 7.380118 7.363779 39 H 13.430769 13.001965 10.606505 9.474501 9.311892 40 H 12.393084 11.380187 9.274806 8.418424 7.924809 41 H 9.920191 8.982577 6.848566 5.939012 5.479324 42 H 4.144652 2.665352 1.087160 2.176873 2.906560 43 H 3.899535 3.168863 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731684 4.056139 3.629445 2.650218 22 C 3.091385 4.136468 4.653198 4.583656 3.877044 23 C 4.717551 5.571835 6.311931 6.615658 6.136517 24 C 4.830145 5.572431 6.004047 6.184106 5.776664 25 C 6.089680 6.658324 6.901710 7.105795 6.845835 26 C 7.166561 7.723514 8.080950 8.394275 8.152854 27 C 8.374544 8.828580 9.053184 9.367118 9.217003 28 C 8.649937 9.005340 9.004099 9.227855 9.162676 29 C 7.792810 8.121765 7.972669 8.082346 8.030894 30 C 6.479088 6.906853 6.853466 6.937792 6.789143 31 C 10.017006 10.301086 10.216737 10.444793 10.447330 32 H 5.567993 6.196308 6.874514 6.464354 5.641597 33 H 5.546596 6.151489 6.027399 4.908679 3.894590 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387179 4.373182 3.697770 2.727720 37 H 5.536924 6.333498 7.163367 7.574208 7.140090 38 H 7.219679 7.851011 8.391779 8.768888 8.464176 39 H 9.239488 9.694934 9.991754 10.363423 10.213704 40 H 8.287972 8.528843 8.198567 8.225848 8.250271 41 H 5.925489 6.327829 6.123362 6.072062 5.924736 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098315 4.721928 3.022165 2.507098 1.401213 27 C 7.283520 5.974115 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207383 4.267534 2.792531 29 C 6.489210 5.518317 4.953758 3.764739 2.421975 30 C 5.127585 4.132148 3.772636 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305186 7.330630 9.053270 9.468563 10.898861 33 H 5.003982 6.455415 8.789816 8.599751 9.773825 34 H 2.962808 3.063372 4.266276 4.680913 6.028113 35 H 4.866812 5.269610 6.682031 6.286959 6.999441 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293333 4.840446 2.722219 2.734422 2.162253 39 H 8.228326 6.868846 5.067701 4.654370 3.406352 40 H 6.951783 6.156547 5.896937 4.634909 3.406481 41 H 4.471480 3.734006 4.039334 2.676202 2.146871 42 H 2.751453 4.143654 6.478290 6.199568 7.344289 43 H 3.083855 4.111743 6.089261 6.130081 7.404832 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427594 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920914 13.241764 13.624812 12.751719 11.375623 33 H 11.052163 12.175068 12.160354 11.019373 9.770317 34 H 6.958717 8.237780 8.685547 7.971909 6.641772 35 H 8.126965 8.983070 8.853452 7.840546 6.847920 36 H 6.263549 7.328267 7.311892 6.226945 4.936423 37 H 2.911915 4.245798 5.282117 5.310817 4.312792 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394040 3.874061 3.394026 2.147848 1.083438 42 H 8.603061 9.718228 9.743298 8.659601 7.392041 43 H 8.494848 9.710480 9.963998 9.061172 7.747548 31 32 33 34 35 31 C 0.000000 32 H 15.038360 0.000000 33 H 13.451062 4.167932 0.000000 34 H 10.082540 5.538386 6.120251 0.000000 35 H 9.980252 7.909677 7.018529 4.186002 0.000000 36 H 8.631216 6.871826 4.861296 3.973706 5.112443 37 H 6.624395 9.746580 9.767504 4.957663 7.475123 38 H 4.586959 11.773170 11.262457 6.851269 8.501618 39 H 2.673584 14.054983 13.153406 9.021956 9.904716 40 H 2.673909 13.227830 11.204140 8.587573 8.001080 41 H 4.600791 10.747727 8.889133 6.239862 6.156466 42 H 11.051659 5.193965 2.567905 4.797550 6.237049 43 H 11.325479 4.806532 3.519915 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612542 2.250496 0.000000 39 H 8.327214 4.698250 2.460648 0.000000 40 H 6.549910 6.332832 4.958746 4.300927 0.000000 41 H 4.134333 4.786139 4.295675 4.958126 2.483391 42 H 2.487268 7.485554 8.830582 10.684803 8.928109 43 H 3.236237 6.968636 8.521794 10.577359 9.502991 41 42 43 41 H 0.000000 42 H 6.577481 0.000000 43 H 7.124352 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270198 0.0637332 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7322677899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1714. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2158 397. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000194 -0.000000096 -0.000000956 2 9 -0.000000419 0.000001101 0.000000335 3 9 -0.000000584 0.000001372 0.000000822 4 8 0.000000030 0.000000917 -0.000000938 5 1 -0.000000096 0.000001328 -0.000000976 6 7 -0.000000386 0.000002722 -0.000000295 7 7 -0.000000260 0.000002008 -0.000000826 8 7 -0.000000243 0.000001796 -0.000000402 9 7 0.000000139 -0.000000692 -0.000000070 10 7 0.000000489 -0.000003801 0.000000948 11 6 -0.000000330 0.000002635 -0.000000706 12 6 -0.000000302 0.000002194 -0.000000128 13 6 -0.000000159 0.000001193 -0.000000309 14 6 -0.000000171 0.000000889 -0.000000351 15 6 -0.000000306 0.000001055 0.000000048 16 6 0.000000025 0.000000917 0.000000122 17 6 -0.000000089 0.000000823 0.000000571 18 6 -0.000000493 0.000001079 0.000001019 19 6 -0.000000023 0.000001280 0.000001124 20 6 -0.000000072 0.000000887 0.000000712 21 6 -0.000000074 0.000000295 -0.000000002 22 6 0.000000142 -0.000000224 -0.000000406 23 6 0.000000272 -0.000000892 -0.000000799 24 6 0.000000154 -0.000001097 -0.000000160 25 6 0.000000278 -0.000001664 -0.000000017 26 6 0.000000447 -0.000002105 -0.000000382 27 6 0.000000447 -0.000002779 -0.000000099 28 6 0.000000409 -0.000002798 0.000000392 29 6 0.000000301 -0.000002274 0.000000681 30 6 0.000000181 -0.000001839 0.000000515 31 6 0.000000403 -0.000003290 0.000000907 32 1 -0.000000338 0.000002909 -0.000000967 33 1 -0.000000384 0.000002124 0.000000255 34 1 -0.000000095 0.000000973 -0.000000406 35 1 -0.000000400 0.000000902 0.000001434 36 1 -0.000000090 0.000000138 0.000000214 37 1 0.000000316 -0.000001150 -0.000001079 38 1 0.000000466 -0.000002060 -0.000000744 39 1 0.000000554 -0.000003031 -0.000000272 40 1 0.000000196 -0.000002403 0.000001214 41 1 0.000000107 -0.000001423 0.000000744 42 1 -0.000000192 0.000001052 0.000000003 43 1 -0.000000046 0.000001029 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 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 0.000000262 RMS 0.000000057 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= -3.55D-11 DEPred=-1.19D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.45842166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34062 0.65938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 0.00000 2.45728 R14 2.60352 0.00000 0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 -0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 0.00000 0.00000 2.94467 R22 2.77946 -0.00000 0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 0.00000 -0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 0.00000 -0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 -0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 0.00000 0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 -0.00000 -0.00000 2.79243 R33 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 -0.00000 -0.00000 -0.00000 -0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 -0.00000 -0.00000 2.64791 R38 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04955 -0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R47 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 -0.00000 1.55333 A2 1.87040 0.00000 0.00000 -0.00000 -0.00000 1.87040 A3 1.79462 -0.00000 -0.00000 -0.00000 -0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 -0.00000 -0.00000 1.79465 A5 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A6 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A7 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A8 1.94961 0.00000 -0.00000 0.00000 -0.00000 1.94961 A9 1.99909 0.00000 0.00000 0.00000 0.00000 1.99909 A10 2.15919 -0.00000 0.00000 -0.00000 -0.00000 2.15919 A11 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A12 1.92463 0.00000 -0.00000 0.00000 0.00000 1.92463 A13 2.21663 -0.00000 0.00000 -0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A18 1.96202 0.00000 0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 -0.00000 0.00000 0.00000 1.91110 A21 1.97916 -0.00000 0.00000 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-2.46939 0.00000 -0.00000 0.00000 0.00000 -2.46939 D56 0.52756 0.00000 -0.00000 0.00000 0.00000 0.52757 D57 1.24706 0.00000 -0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32337 0.00000 0.00000 -0.00000 0.00000 2.32337 D62 -0.03067 0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20820 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 -0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 -0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 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0.00713 D92 -3.12553 0.00000 0.00000 0.00000 0.00000 -3.12553 D93 3.13508 -0.00000 -0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D97 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 -0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 -0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00073 D110 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13954 0.00000 0.00000 -0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.734417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612470 5.315370 7.281419 2 9 0 -1.115667 7.945803 3.831345 3 9 0 3.888862 9.618386 3.864487 4 8 0 3.105088 5.629128 4.901137 5 1 0 3.257145 5.388172 3.965633 6 7 0 5.277067 7.434514 0.956571 7 7 0 4.369516 6.034434 2.467816 8 7 0 4.958081 7.079224 3.088890 9 7 0 2.047203 7.544767 8.477737 10 7 0 -0.367727 9.397629 15.460574 11 6 0 4.583853 6.293985 1.190479 12 6 0 5.490530 7.902970 2.173901 13 6 0 4.934245 7.174468 4.540281 14 6 0 3.530657 6.931664 5.060431 15 6 0 2.415899 8.011408 4.920370 16 6 0 1.057798 7.521388 4.582094 17 6 0 0.114239 8.377783 4.147368 18 6 0 0.348407 9.808783 4.259084 19 6 0 1.637503 10.186841 4.202998 20 6 0 2.661776 9.350705 4.358437 21 6 0 3.062546 7.583975 6.292785 22 6 0 2.279389 6.924847 7.358514 23 6 0 0.980494 5.534071 8.859929 24 6 0 1.311171 6.769201 9.346577 25 6 0 0.950135 7.317848 10.667416 26 6 0 0.332466 6.522207 11.641499 27 6 0 -0.010120 7.052471 12.875025 28 6 0 0.268351 8.396462 13.151362 29 6 0 0.890057 9.200413 12.190012 30 6 0 1.226959 8.659692 10.958147 31 6 0 -0.083991 8.951149 14.430566 32 1 0 4.227313 5.638178 0.409544 33 1 0 6.007558 8.813868 2.438677 34 1 0 0.825961 6.470187 4.700494 35 1 0 -0.477038 10.446111 4.570756 36 1 0 3.689882 8.376075 6.689435 37 1 0 0.405170 4.750913 9.331416 38 1 0 0.122567 5.476853 11.442791 39 1 0 -0.487313 6.433507 13.626287 40 1 0 1.103967 10.240039 12.411332 41 1 0 1.708186 9.272573 10.205395 42 1 0 5.317381 8.152118 4.821927 43 1 0 5.576963 6.395817 4.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124931 0.000000 3 F 5.947548 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701985 5.067642 4.278318 0.977931 0.000000 6 N 7.610765 7.028001 3.892607 4.851444 4.161977 7 N 5.593669 5.966555 3.876395 2.772021 1.974456 8 N 5.646378 6.180017 2.862189 2.969949 2.553725 9 N 2.567174 5.635027 5.382720 4.192954 5.145284 10 N 9.353320 11.743346 12.354615 11.737281 12.702327 11 C 6.847362 6.495168 4.322612 4.049416 3.206576 12 C 6.915328 6.811079 2.892417 4.277675 3.810842 13 C 4.690872 6.139950 2.742673 2.421592 2.516692 14 C 3.350319 4.911971 2.962611 1.379523 1.912004 15 C 3.672693 3.696246 2.422166 2.480042 2.915576 16 C 3.529948 2.338313 3.595453 2.806035 3.125341 17 C 4.630912 1.341323 3.983327 4.131398 4.341504 18 C 5.560857 2.407732 3.567461 5.047874 5.299874 19 C 5.762684 3.569359 2.346561 4.838797 5.070188 20 C 5.092033 4.064561 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000968 4.696145 2.898166 3.850846 23 C 1.714327 5.957936 7.077759 4.493882 5.399867 24 C 2.543478 6.139358 6.694449 4.927457 5.886307 25 C 3.989182 7.168941 7.759409 6.383226 7.345736 26 C 4.701613 8.069834 9.094844 7.342854 8.292087 27 C 6.077725 9.154694 10.147698 8.678325 9.634427 28 C 6.764319 9.432991 10.042272 9.152673 10.117327 29 C 6.301565 8.687019 8.859001 8.413569 9.368923 30 C 4.985121 7.535837 7.637069 7.028446 7.982465 31 C 8.197997 10.696661 11.307996 10.583764 11.548715 32 H 7.359638 6.751392 5.281405 4.629673 3.694522 33 H 7.416767 7.309816 2.677510 4.962923 4.650995 34 H 2.934855 2.588973 4.471177 2.437633 2.760694 35 H 6.167515 2.684422 4.499447 6.011997 6.316094 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539957 8.106523 5.261957 6.109950 38 H 4.422997 8.097101 9.421675 7.191096 8.108103 39 H 6.776183 9.930899 11.161859 9.469985 10.413545 40 H 7.129302 9.154588 9.010586 9.037036 9.975301 41 H 4.921203 7.096687 6.714316 6.584920 7.511489 42 H 5.274714 6.512137 2.259933 3.356485 3.552071 43 H 4.719456 6.961878 3.799331 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142443 0.000000 10 N 15.687053 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431811 1.454707 4.896498 12.341238 14 C 4.488259 2.868860 2.438500 3.775515 11.377230 15 C 4.922478 3.706760 3.268941 3.606737 10.989362 16 C 5.563649 4.201033 4.199687 4.019391 11.130756 17 C 6.142127 5.139996 5.125371 4.814807 11.369301 18 C 6.390260 5.798592 5.483515 5.080227 11.231887 19 C 5.600091 5.264717 4.682388 5.042004 11.461973 20 C 4.699386 4.181923 3.470503 4.539576 11.508151 21 C 5.779414 4.328930 3.756696 2.409662 9.955122 22 C 7.087362 5.392624 5.042708 1.300336 8.874979 23 C 9.194308 7.252237 7.177296 2.307995 7.766163 24 C 9.303933 7.563776 7.249462 1.377726 6.863549 25 C 10.631860 8.976233 8.576399 2.459623 5.388564 26 C 11.808856 10.034548 9.739286 3.741035 4.831527 27 C 13.044150 11.337002 10.975070 4.879659 3.508947 28 C 13.218377 11.684900 11.179535 5.072718 2.596034 29 C 12.188292 10.800517 10.192090 4.226244 3.509628 30 C 10.859832 9.426206 8.851234 2.840474 4.833159 31 C 14.580455 13.093828 12.552298 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179659 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895695 4.210880 4.476896 4.112629 11.214907 35 H 7.432481 6.882902 6.562954 5.482161 10.940722 36 H 6.022576 4.875167 4.031634 2.566610 9.718057 37 H 10.053612 8.029475 8.069644 3.351218 7.730196 38 H 11.847452 9.944730 9.784551 4.095368 5.635198 39 H 13.955350 12.176186 11.878804 5.845189 3.487826 40 H 12.509888 11.279382 10.571323 4.860798 3.489042 41 H 10.082466 8.799906 8.125099 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126523 43 H 4.146898 2.792814 2.085987 5.114033 12.434266 11 12 13 14 15 11 C 0.000000 12 C 2.092370 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124101 2.680859 1.558252 0.000000 16 C 5.044069 5.059062 3.892164 2.586815 1.482898 17 C 5.750031 5.746696 4.983453 3.820583 2.455483 18 C 6.301519 5.866987 5.296092 4.364251 2.818222 19 C 5.736775 4.917227 4.478466 3.862046 2.419304 20 C 4.803527 3.856161 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879820 2.616659 2.672788 23 C 8.507769 8.405658 6.081317 4.784641 4.870084 24 C 8.801035 8.378529 6.032527 4.829447 4.728087 25 C 10.201203 9.648697 7.309957 6.184377 5.971434 26 C 11.284955 10.869570 8.486997 7.328475 7.192495 27 C 12.578097 12.062112 9.691728 8.580185 8.371479 28 C 12.888238 12.166320 9.869881 8.845984 8.515248 29 C 11.961655 11.098207 8.886974 7.934162 7.522608 30 C 10.595879 9.793551 7.559026 6.563243 6.187778 31 C 14.288079 13.505547 11.231965 10.244190 9.878076 32 H 1.080307 3.136551 4.463510 4.877415 5.409343 33 H 3.151943 1.080351 2.873390 4.068332 4.438779 34 H 5.145192 5.494974 4.171292 2.767290 2.225221 35 H 7.367431 6.915514 6.323493 5.352825 3.797248 36 H 5.947504 4.884282 2.758834 2.182964 2.210341 37 H 9.279942 9.328793 7.024323 5.724130 5.842190 38 H 11.210740 10.982413 8.583635 7.380114 7.363784 39 H 13.430767 13.001964 10.606499 9.474499 9.311895 40 H 12.393083 11.380195 9.274816 8.418428 7.924802 41 H 9.920189 8.982585 6.848578 5.939016 5.479314 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899537 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136467 4.653197 4.583656 3.877044 23 C 4.717550 5.571834 6.311931 6.615659 6.136517 24 C 4.830143 5.572428 6.004045 6.184105 5.776663 25 C 6.089676 6.658319 6.901706 7.105793 6.845834 26 C 7.166566 7.723522 8.080959 8.394282 8.152858 27 C 8.374547 8.828585 9.053189 9.367122 9.217005 28 C 8.649932 9.005332 9.004092 9.227852 9.162674 29 C 7.792797 8.121745 7.972649 8.082333 8.030888 30 C 6.479074 6.906832 6.853445 6.937778 6.789137 31 C 10.017000 10.301078 10.216729 10.444789 10.447328 32 H 5.567987 6.196301 6.874505 6.464344 5.641588 33 H 5.546608 6.151504 6.027415 4.908694 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727721 37 H 5.536923 6.333497 7.163367 7.574208 7.140090 38 H 7.219692 7.851030 8.391798 8.768901 8.464183 39 H 9.239495 9.694946 9.991767 10.363432 10.213709 40 H 8.287953 8.528814 8.198537 8.225828 8.250261 41 H 5.925467 6.327796 6.123327 6.072038 5.924724 42 H 4.312700 5.251537 5.268020 4.250256 2.950198 43 H 4.672538 5.867709 6.283112 5.519452 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539643 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489212 5.518317 4.953756 3.764739 2.421975 30 C 5.127587 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330628 9.053269 9.468561 10.898858 33 H 5.003987 6.455419 8.789819 8.599755 9.773830 34 H 2.962807 3.063370 4.266274 4.680910 6.028109 35 H 4.866812 5.269609 6.682032 6.286957 6.999436 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840443 2.722221 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654369 3.406352 40 H 6.951786 6.156549 5.896936 4.634909 3.406481 41 H 4.471484 3.734008 4.039333 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199567 7.344289 43 H 3.083855 4.111744 6.089261 6.130082 7.404834 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624809 12.751715 11.375618 33 H 11.052163 12.175070 12.160359 11.019382 9.770326 34 H 6.958721 8.237782 8.685542 7.971896 6.641758 35 H 8.126976 8.983078 8.853444 7.840522 6.847895 36 H 6.263546 7.328264 7.311893 6.226950 4.936428 37 H 2.911916 4.245798 5.282115 5.310814 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603055 9.718224 9.743300 8.659608 7.392048 43 H 8.494841 9.710475 9.964002 9.061183 7.747560 31 32 33 34 35 31 C 0.000000 32 H 15.038357 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082534 5.538383 6.120261 0.000000 35 H 9.980243 7.909666 7.018544 4.186002 0.000000 36 H 8.631218 6.871822 4.861299 3.973706 5.112443 37 H 6.624394 9.746579 9.767508 4.957662 7.475123 38 H 4.586959 11.773169 11.262453 6.851281 8.501642 39 H 2.673584 14.054982 13.153405 9.021963 9.904733 40 H 2.673909 13.227824 11.204152 8.587555 8.001042 41 H 4.600792 10.747721 8.889146 6.239841 6.156423 42 H 11.051661 5.193965 2.567905 4.797550 6.237049 43 H 11.325483 4.806535 3.519909 4.758668 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612535 2.250502 0.000000 39 H 8.327210 4.698251 2.460649 0.000000 40 H 6.549918 6.332828 4.958746 4.300927 0.000000 41 H 4.134344 4.786136 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830571 10.684795 8.928121 43 H 3.236237 6.968636 8.521778 10.577349 9.503009 41 42 43 41 H 0.000000 42 H 6.577494 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7324547780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000012 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1774 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2881 1737. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000174 -0.000000199 -0.000000892 2 9 -0.000000206 0.000001132 0.000000405 3 9 -0.000000275 0.000001422 0.000000722 4 8 -0.000000063 0.000000933 -0.000000844 5 1 -0.000000063 0.000001314 -0.000001090 6 7 -0.000000436 0.000002686 -0.000000253 7 7 -0.000000221 0.000002098 -0.000000825 8 7 -0.000000204 0.000001789 -0.000000402 9 7 0.000000146 -0.000000701 -0.000000031 10 7 0.000000504 -0.000003833 0.000000907 11 6 -0.000000320 0.000002557 -0.000000799 12 6 -0.000000368 0.000002220 -0.000000052 13 6 -0.000000147 0.000001159 -0.000000387 14 6 -0.000000070 0.000000917 -0.000000396 15 6 -0.000000155 0.000000731 0.000000184 16 6 -0.000000195 0.000000945 0.000000029 17 6 -0.000000226 0.000001173 0.000000446 18 6 -0.000000315 0.000000949 0.000001103 19 6 -0.000000495 0.000001152 0.000001150 20 6 -0.000000228 0.000001153 0.000000743 21 6 -0.000000021 0.000000323 -0.000000064 22 6 0.000000009 -0.000000144 -0.000000267 23 6 0.000000232 -0.000000922 -0.000000795 24 6 0.000000217 -0.000001089 -0.000000327 25 6 0.000000286 -0.000001683 -0.000000033 26 6 0.000000360 -0.000002120 -0.000000290 27 6 0.000000455 -0.000002667 -0.000000105 28 6 0.000000396 -0.000002794 0.000000465 29 6 0.000000271 -0.000002365 0.000000796 30 6 0.000000244 -0.000001761 0.000000539 31 6 0.000000429 -0.000003298 0.000000773 32 1 -0.000000346 0.000002896 -0.000000994 33 1 -0.000000376 0.000002144 0.000000249 34 1 -0.000000091 0.000000838 -0.000000380 35 1 -0.000000282 0.000000831 0.000001389 36 1 -0.000000049 0.000000198 0.000000235 37 1 0.000000336 -0.000001147 -0.000001087 38 1 0.000000422 -0.000002067 -0.000000770 39 1 0.000000521 -0.000003023 -0.000000316 40 1 0.000000243 -0.000002410 0.000001213 41 1 0.000000144 -0.000001439 0.000000752 42 1 -0.000000165 0.000001079 0.000000025 43 1 -0.000000071 0.000001025 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 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 0.000000105 RMS 0.000000029 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.41D-11 DEPred=-1.73D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.26605377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67752 0.32248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 -0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55034 0.00000 0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 0.00000 -0.00000 0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 0.00000 0.00000 0.00000 0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 -0.00000 0.00000 0.00000 2.74900 R13 2.45728 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0.00000 2.51584 R32 2.79243 0.00000 0.00000 -0.00000 0.00000 2.79243 R33 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R42 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 0.00000 0.00000 1.55333 A2 1.87040 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 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2.08727 -0.00000 -0.00000 -0.00000 -0.00000 2.08727 A60 2.07925 -0.00000 -0.00000 0.00000 -0.00000 2.07925 A61 2.10659 -0.00000 0.00000 0.00000 0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A64 2.08733 0.00000 0.00000 -0.00000 0.00000 2.08733 A65 2.10277 -0.00000 -0.00000 0.00000 0.00000 2.10277 A66 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A67 2.09951 0.00000 -0.00000 0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A69 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A70 2.08782 0.00000 0.00000 -0.00000 0.00000 2.08782 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10277 -0.00000 -0.00000 0.00000 0.00000 2.10277 A73 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A74 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A75 2.09958 0.00000 -0.00000 -0.00000 -0.00000 2.09958 A76 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A77 3.14160 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 -0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 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=-2.553242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612475 5.315368 7.281421 2 9 0 -1.115668 7.945799 3.831349 3 9 0 3.888861 9.618387 3.864488 4 8 0 3.105090 5.629128 4.901137 5 1 0 3.257146 5.388173 3.965632 6 7 0 5.277064 7.434516 0.956569 7 7 0 4.369515 6.034435 2.467815 8 7 0 4.958080 7.079225 3.088889 9 7 0 2.047205 7.544767 8.477737 10 7 0 -0.367731 9.397632 15.460571 11 6 0 4.583851 6.293988 1.190477 12 6 0 5.490528 7.902972 2.173899 13 6 0 4.934246 7.174469 4.540279 14 6 0 3.530658 6.931664 5.060431 15 6 0 2.415899 8.011407 4.920371 16 6 0 1.057799 7.521386 4.582096 17 6 0 0.114239 8.377781 4.147371 18 6 0 0.348406 9.808781 4.259087 19 6 0 1.637501 10.186840 4.203000 20 6 0 2.661776 9.350705 4.358438 21 6 0 3.062548 7.583974 6.292786 22 6 0 2.279392 6.924846 7.358515 23 6 0 0.980498 5.534069 8.859931 24 6 0 1.311174 6.769200 9.346577 25 6 0 0.950135 7.317848 10.667415 26 6 0 0.332459 6.522210 11.641496 27 6 0 -0.010128 7.052475 12.875021 28 6 0 0.268350 8.396464 13.151360 29 6 0 0.890063 9.200412 12.190014 30 6 0 1.226967 8.659690 10.958149 31 6 0 -0.083995 8.951151 14.430563 32 1 0 4.227310 5.638181 0.409543 33 1 0 6.007557 8.813870 2.438676 34 1 0 0.825963 6.470185 4.700496 35 1 0 -0.477039 10.446108 4.570760 36 1 0 3.689884 8.376074 6.689435 37 1 0 0.405176 4.750910 9.331418 38 1 0 0.122554 5.476857 11.442786 39 1 0 -0.487328 6.433512 13.626281 40 1 0 1.103978 10.240037 12.411335 41 1 0 1.708199 9.272569 10.205399 42 1 0 5.317382 8.152119 4.821926 43 1 0 5.576964 6.395818 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932161 4.195608 0.000000 5 H 3.701986 5.067641 4.278318 0.977931 0.000000 6 N 7.610766 7.028000 3.892607 4.851444 4.161977 7 N 5.593669 5.966554 3.876394 2.772021 1.974456 8 N 5.646379 6.180017 2.862189 2.969949 2.553726 9 N 2.567174 5.635025 5.382719 4.192954 5.145284 10 N 9.353320 11.743340 12.354613 11.737281 12.702327 11 C 6.847362 6.495167 4.322612 4.049416 3.206577 12 C 6.915329 6.811079 2.892417 4.277676 3.810842 13 C 4.690872 6.139950 2.742673 2.421592 2.516692 14 C 3.350319 4.911971 2.962611 1.379523 1.912004 15 C 3.672693 3.696246 2.422166 2.480042 2.915576 16 C 3.529949 2.338313 3.595453 2.806035 3.125341 17 C 4.630913 1.341323 3.983327 4.131398 4.341503 18 C 5.560857 2.407732 3.567461 5.047874 5.299874 19 C 5.762685 3.569359 2.346561 4.838797 5.070187 20 C 5.092034 4.064562 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000967 4.696144 2.898166 3.850846 23 C 1.714327 5.957935 7.077759 4.493882 5.399867 24 C 2.543478 6.139355 6.694448 4.927458 5.886307 25 C 3.989182 7.168937 7.759408 6.383226 7.345736 26 C 4.701613 8.069825 9.094843 7.342856 8.292088 27 C 6.077725 9.154684 10.147696 8.678326 9.634428 28 C 6.764319 9.432985 10.042270 9.152674 10.117328 29 C 6.301566 8.687018 8.858999 8.413569 9.368922 30 C 4.985121 7.535838 7.637068 7.028446 7.982465 31 C 8.197998 10.696655 11.307994 10.583765 11.548715 32 H 7.359639 6.751391 5.281405 4.629674 3.694522 33 H 7.416768 7.309816 2.677510 4.962924 4.650995 34 H 2.934856 2.588973 4.471177 2.437633 2.760693 35 H 6.167516 2.684422 4.499447 6.011996 6.316093 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539957 8.106523 5.261957 6.109950 38 H 4.422997 8.097088 9.421674 7.191098 8.108105 39 H 6.776183 9.930886 11.161857 9.469986 10.413546 40 H 7.129302 9.154590 9.010584 9.037036 9.975300 41 H 4.921203 7.096692 6.714315 6.584919 7.511488 42 H 5.274714 6.512137 2.259934 3.356485 3.552071 43 H 4.719456 6.961878 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142443 0.000000 10 N 15.687052 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609449 2.431812 1.454707 4.896499 12.341239 14 C 4.488259 2.868860 2.438500 3.775515 11.377230 15 C 4.922478 3.706759 3.268941 3.606736 10.989360 16 C 5.563649 4.201032 4.199686 4.019389 11.130752 17 C 6.142127 5.139995 5.125371 4.814805 11.369296 18 C 6.390260 5.798591 5.483514 5.080225 11.231881 19 C 5.600091 5.264716 4.682388 5.042002 11.461968 20 C 4.699385 4.181922 3.470503 4.539575 11.508148 21 C 5.779414 4.328930 3.756696 2.409662 9.955122 22 C 7.087362 5.392624 5.042708 1.300335 8.874979 23 C 9.194308 7.252238 7.177297 2.307995 7.766164 24 C 9.303933 7.563776 7.249462 1.377726 6.863549 25 C 10.631860 8.976233 8.576399 2.459623 5.388564 26 C 11.808856 10.034550 9.739288 3.741036 4.831527 27 C 13.044150 11.337003 10.975072 4.879659 3.508947 28 C 13.218377 11.684900 11.179536 5.072718 2.596034 29 C 12.188291 10.800516 10.192089 4.226244 3.509628 30 C 10.859831 9.426206 8.851233 2.840473 4.833159 31 C 14.580454 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179658 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895695 4.210879 4.476896 4.112628 11.214904 35 H 7.432480 6.882901 6.562954 5.482159 10.940715 36 H 6.022576 4.875167 4.031634 2.566611 9.718057 37 H 10.053613 8.029475 8.069644 3.351218 7.730196 38 H 11.847453 9.944732 9.784554 4.095369 5.635198 39 H 13.955350 12.176188 11.878806 5.845189 3.487826 40 H 12.509886 11.279380 10.571322 4.860797 3.489042 41 H 10.082464 8.799904 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126524 43 H 4.146898 2.792815 2.085987 5.114034 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643453 4.124101 2.680859 1.558252 0.000000 16 C 5.044069 5.059062 3.892164 2.586814 1.482898 17 C 5.750030 5.746696 4.983453 3.820583 2.455483 18 C 6.301518 5.866986 5.296092 4.364251 2.818222 19 C 5.736773 4.917227 4.478466 3.862046 2.419304 20 C 4.803527 3.856161 3.151696 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672788 23 C 8.507770 8.405658 6.081317 4.784641 4.870083 24 C 8.801035 8.378529 6.032528 4.829447 4.728086 25 C 10.201203 9.648697 7.309958 6.184377 5.971433 26 C 11.284956 10.869571 8.487000 7.328476 7.192493 27 C 12.578097 12.062113 9.691731 8.580186 8.371477 28 C 12.888238 12.166319 9.869882 8.845984 8.515246 29 C 11.961655 11.098206 8.886974 7.934162 7.522607 30 C 10.595878 9.793550 7.559025 6.563243 6.187778 31 C 14.288078 13.505547 11.231966 10.244190 9.878074 32 H 1.080307 3.136552 4.463510 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438779 34 H 5.145192 5.494974 4.171292 2.767290 2.225221 35 H 7.367430 6.915514 6.323493 5.352825 3.797248 36 H 5.947504 4.884282 2.758834 2.182964 2.210341 37 H 9.279942 9.328793 7.024324 5.724130 5.842190 38 H 11.210741 10.982416 8.583640 7.380116 7.363782 39 H 13.430768 13.001966 10.606503 9.474500 9.311892 40 H 12.393082 11.380193 9.274814 8.418427 7.924801 41 H 9.920188 8.982583 6.848575 5.939014 5.479314 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899537 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416557 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636170 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653197 4.583655 3.877044 23 C 4.717550 5.571833 6.311930 6.615658 6.136517 24 C 4.830141 5.572426 6.004043 6.184103 5.776662 25 C 6.089674 6.658315 6.901703 7.105790 6.845832 26 C 7.166561 7.723515 8.080951 8.394276 8.152855 27 C 8.374542 8.828578 9.053181 9.367117 9.217002 28 C 8.649929 9.005327 9.004086 9.227847 9.162671 29 C 7.792796 8.121744 7.972647 8.082332 8.030886 30 C 6.479074 6.906832 6.853445 6.937778 6.789136 31 C 10.016997 10.301073 10.216723 10.444784 10.447325 32 H 5.567986 6.196299 6.874503 6.464343 5.641587 33 H 5.546608 6.151504 6.027415 4.908694 3.894603 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727721 37 H 5.536923 6.333497 7.163367 7.574208 7.140090 38 H 7.219685 7.851020 8.391788 8.768894 8.464180 39 H 9.239489 9.694937 9.991757 10.363425 10.213705 40 H 8.287954 8.528815 8.198538 8.225827 8.250260 41 H 5.925469 6.327800 6.123331 6.072040 5.924725 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721928 3.022166 2.507098 1.401213 27 C 7.283520 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330628 9.053269 9.468561 10.898858 33 H 5.003987 6.455419 8.789820 8.599755 9.773830 34 H 2.962807 3.063370 4.266274 4.680909 6.028107 35 H 4.866812 5.269609 6.682031 6.286954 6.999432 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199568 7.344290 43 H 3.083855 4.111744 6.089262 6.130083 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624809 12.751714 11.375618 33 H 11.052165 12.175071 12.160359 11.019381 9.770324 34 H 6.958717 8.237777 8.685539 7.971896 6.641758 35 H 8.126966 8.983068 8.853437 7.840520 6.847895 36 H 6.263547 7.328266 7.311893 6.226949 4.936427 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603058 9.718227 9.743301 8.659607 7.392047 43 H 8.494846 9.710480 9.964005 9.061183 7.747560 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082531 5.538382 6.120262 0.000000 35 H 9.980236 7.909665 7.018545 4.186002 0.000000 36 H 8.631219 6.871822 4.861299 3.973705 5.112443 37 H 6.624394 9.746580 9.767508 4.957661 7.475122 38 H 4.586959 11.773169 11.262456 6.851275 8.501630 39 H 2.673584 14.054982 13.153408 9.021957 9.904721 40 H 2.673909 13.227823 11.204150 8.587556 8.001044 41 H 4.600792 10.747720 8.889143 6.239843 6.156429 42 H 11.051662 5.193965 2.567905 4.797550 6.237049 43 H 11.325486 4.806535 3.519909 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612537 2.250500 0.000000 39 H 8.327212 4.698251 2.460649 0.000000 40 H 6.549916 6.332830 4.958746 4.300927 0.000000 41 H 4.134341 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485553 8.830575 10.684799 8.928119 43 H 3.236237 6.968636 8.521786 10.577356 9.503007 41 42 43 41 H 0.000000 42 H 6.577491 0.000000 43 H 7.124369 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325427139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000009 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2677 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2907 942. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000206 -0.000000918 2 9 -0.000000143 0.000001139 0.000000408 3 9 -0.000000191 0.000001439 0.000000706 4 8 -0.000000064 0.000000941 -0.000000867 5 1 -0.000000065 0.000001303 -0.000001075 6 7 -0.000000394 0.000002705 -0.000000289 7 7 -0.000000217 0.000002108 -0.000000790 8 7 -0.000000235 0.000001782 -0.000000421 9 7 0.000000121 -0.000000689 -0.000000035 10 7 0.000000517 -0.000003838 0.000000894 11 6 -0.000000321 0.000002542 -0.000000760 12 6 -0.000000377 0.000002212 -0.000000037 13 6 -0.000000149 0.000001158 -0.000000412 14 6 -0.000000041 0.000000901 -0.000000360 15 6 -0.000000125 0.000000689 0.000000228 16 6 -0.000000273 0.000000969 -0.000000008 17 6 -0.000000244 0.000001237 0.000000439 18 6 -0.000000316 0.000000903 0.000001121 19 6 -0.000000579 0.000001195 0.000001151 20 6 -0.000000281 0.000001129 0.000000745 21 6 -0.000000021 0.000000308 -0.000000093 22 6 0.000000034 -0.000000145 -0.000000225 23 6 0.000000221 -0.000000922 -0.000000806 24 6 0.000000267 -0.000001091 -0.000000348 25 6 0.000000268 -0.000001682 -0.000000017 26 6 0.000000406 -0.000002144 -0.000000292 27 6 0.000000475 -0.000002752 -0.000000091 28 6 0.000000412 -0.000002831 0.000000400 29 6 0.000000274 -0.000002297 0.000000715 30 6 0.000000200 -0.000001750 0.000000501 31 6 0.000000384 -0.000003247 0.000000930 32 1 -0.000000346 0.000002893 -0.000000994 33 1 -0.000000372 0.000002142 0.000000250 34 1 -0.000000084 0.000000824 -0.000000370 35 1 -0.000000253 0.000000812 0.000001372 36 1 -0.000000053 0.000000203 0.000000234 37 1 0.000000334 -0.000001136 -0.000001091 38 1 0.000000461 -0.000002066 -0.000000755 39 1 0.000000558 -0.000003031 -0.000000288 40 1 0.000000207 -0.000002392 0.000001211 41 1 0.000000106 -0.000001434 0.000000744 42 1 -0.000000169 0.000001082 0.000000030 43 1 -0.000000076 0.000001035 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003838 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 0.000000194 RMS 0.000000045 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= 8.19D-12 DEPred=-2.55D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.45073961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31653 0.68347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 0.00000 0.00000 0.00000 0.00000 3.29547 R2 3.23961 -0.00000 0.00000 -0.00000 0.00000 3.23961 R3 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R4 2.55034 0.00000 0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 0.00000 -0.00000 0.00000 0.00000 2.60692 R7 2.56061 0.00000 0.00000 -0.00000 0.00000 2.56061 R8 2.49766 0.00000 -0.00000 0.00000 0.00000 2.49766 R9 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 -0.00000 -0.00000 0.00000 -0.00000 2.74900 R13 2.45728 -0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 -0.00000 -0.00000 2.60352 R15 2.18814 -0.00000 0.00000 -0.00000 -0.00000 2.18814 R16 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R17 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R18 2.86564 -0.00000 0.00000 -0.00000 -0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 -0.00000 0.00000 0.00000 2.77946 R23 2.80227 0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 0.00000 -0.00000 0.00000 0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 0.00000 0.00000 2.97857 R26 2.54426 0.00000 0.00000 -0.00000 -0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 -0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 -0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 -0.00000 0.00000 -0.00000 -0.00000 2.05684 R31 2.51584 0.00000 -0.00000 0.00000 0.00000 2.51584 R32 2.79243 0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R35 2.04111 -0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 0.00000 -0.00000 0.00000 -0.00000 2.64577 R42 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R43 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R44 2.71765 0.00000 -0.00000 0.00000 0.00000 2.71765 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R47 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 A1 1.55333 0.00000 -0.00000 -0.00000 -0.00000 1.55333 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 1.79462 0.00000 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0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 0.00000 -3.12553 D93 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 -0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D109 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 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=-3.968788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612473 5.315368 7.281421 2 9 0 -1.115667 7.945802 3.831349 3 9 0 3.888862 9.618387 3.864489 4 8 0 3.105089 5.629127 4.901136 5 1 0 3.257145 5.388172 3.965632 6 7 0 5.277065 7.434516 0.956570 7 7 0 4.369514 6.034436 2.467814 8 7 0 4.958080 7.079224 3.088889 9 7 0 2.047204 7.544766 8.477737 10 7 0 -0.367731 9.397633 15.460571 11 6 0 4.583850 6.293988 1.190477 12 6 0 5.490529 7.902971 2.173900 13 6 0 4.934246 7.174468 4.540279 14 6 0 3.530658 6.931663 5.060430 15 6 0 2.415900 8.011407 4.920371 16 6 0 1.057799 7.521387 4.582096 17 6 0 0.114240 8.377783 4.147371 18 6 0 0.348407 9.808782 4.259089 19 6 0 1.637502 10.186840 4.203002 20 6 0 2.661777 9.350705 4.358439 21 6 0 3.062548 7.583973 6.292786 22 6 0 2.279391 6.924845 7.358514 23 6 0 0.980497 5.534069 8.859930 24 6 0 1.311173 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332464 6.522208 11.641498 27 6 0 -0.010123 7.052473 12.875023 28 6 0 0.268349 8.396464 13.151360 29 6 0 0.890057 9.200414 12.190011 30 6 0 1.226961 8.659692 10.958146 31 6 0 -0.083994 8.951152 14.430563 32 1 0 4.227309 5.638182 0.409542 33 1 0 6.007559 8.813868 2.438677 34 1 0 0.825963 6.470186 4.700494 35 1 0 -0.477037 10.446110 4.570763 36 1 0 3.689884 8.376073 6.689436 37 1 0 0.405173 4.750911 9.331417 38 1 0 0.122563 5.476854 11.442790 39 1 0 -0.487318 6.433510 13.626285 40 1 0 1.103969 10.240040 12.411331 41 1 0 1.708189 9.272571 10.205394 42 1 0 5.317382 8.152118 4.821926 43 1 0 5.576964 6.395816 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124932 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827031 4.932161 4.195608 0.000000 5 H 3.701986 5.067641 4.278318 0.977931 0.000000 6 N 7.610766 7.028001 3.892608 4.851444 4.161977 7 N 5.593670 5.966553 3.876394 2.772021 1.974456 8 N 5.646379 6.180017 2.862189 2.969949 2.553726 9 N 2.567174 5.635025 5.382719 4.192954 5.145284 10 N 9.353320 11.743339 12.354612 11.737281 12.702327 11 C 6.847363 6.495167 4.322612 4.049416 3.206577 12 C 6.915329 6.811080 2.892418 4.277676 3.810843 13 C 4.690872 6.139950 2.742674 2.421592 2.516692 14 C 3.350320 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696246 2.422166 2.480042 2.915575 16 C 3.529949 2.338312 3.595453 2.806035 3.125341 17 C 4.630913 1.341323 3.983327 4.131398 4.341503 18 C 5.560857 2.407731 3.567461 5.047874 5.299874 19 C 5.762685 3.569359 2.346562 4.838797 5.070188 20 C 5.092034 4.064561 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000967 4.696144 2.898167 3.850846 23 C 1.714327 5.957935 7.077759 4.493883 5.399868 24 C 2.543478 6.139355 6.694448 4.927458 5.886307 25 C 3.989182 7.168938 7.759407 6.383226 7.345736 26 C 4.701613 8.069829 9.094843 7.342856 8.292088 27 C 6.077725 9.154688 10.147696 8.678326 9.634428 28 C 6.764319 9.432985 10.042269 9.152674 10.117328 29 C 6.301565 8.687014 8.858998 8.413570 9.368922 30 C 4.985121 7.535834 7.637067 7.028446 7.982465 31 C 8.197997 10.696654 11.307993 10.583765 11.548715 32 H 7.359640 6.751390 5.281405 4.629674 3.694523 33 H 7.416768 7.309818 2.677512 4.962924 4.650996 34 H 2.934857 2.588973 4.471177 2.437633 2.760693 35 H 6.167515 2.684422 4.499447 6.011996 6.316093 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539957 8.106523 5.261958 6.109951 38 H 4.422997 8.097095 9.421674 7.191098 8.108105 39 H 6.776183 9.930892 11.161857 9.469986 10.413547 40 H 7.129302 9.154584 9.010582 9.037036 9.975300 41 H 4.921203 7.096685 6.714313 6.584920 7.511488 42 H 5.274714 6.512137 2.259934 3.356485 3.552071 43 H 4.719457 6.961878 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617658 6.142443 0.000000 10 N 15.687052 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816853 15.420323 12 C 1.321707 2.198747 1.341367 7.191882 14.597563 13 C 3.609449 2.431812 1.454707 4.896499 12.341239 14 C 4.488259 2.868860 2.438500 3.775515 11.377230 15 C 4.922478 3.706758 3.268940 3.606736 10.989360 16 C 5.563649 4.201031 4.199686 4.019390 11.130753 17 C 6.142128 5.139995 5.125371 4.814804 11.369295 18 C 6.390261 5.798591 5.483515 5.080224 11.231878 19 C 5.600092 5.264716 4.682389 5.042001 11.461965 20 C 4.699386 4.181922 3.470503 4.539574 11.508147 21 C 5.779414 4.328930 3.756696 2.409662 9.955122 22 C 7.087362 5.392624 5.042708 1.300335 8.874979 23 C 9.194309 7.252238 7.177297 2.307995 7.766164 24 C 9.303933 7.563776 7.249462 1.377726 6.863549 25 C 10.631861 8.976233 8.576399 2.459623 5.388564 26 C 11.808856 10.034549 9.739288 3.741035 4.831527 27 C 13.044150 11.337002 10.975071 4.879659 3.508947 28 C 13.218377 11.684900 11.179536 5.072718 2.596034 29 C 12.188291 10.800516 10.192089 4.226244 3.509628 30 C 10.859831 9.426205 8.851234 2.840473 4.833159 31 C 14.580454 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179658 33 H 2.152411 3.226342 2.129124 7.332481 14.510508 34 H 5.895695 4.210878 4.476895 4.112629 11.214905 35 H 7.432482 6.882900 6.562954 5.482157 10.940712 36 H 6.022576 4.875167 4.031634 2.566610 9.718057 37 H 10.053613 8.029476 8.069645 3.351218 7.730196 38 H 11.847453 9.944731 9.784553 4.095368 5.635198 39 H 13.955350 12.176187 11.878805 5.845189 3.487826 40 H 12.509886 11.279380 10.571322 4.860798 3.489042 41 H 10.082464 8.799904 8.125097 2.466788 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126524 43 H 4.146898 2.792815 2.085987 5.114034 12.434269 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124101 2.680859 1.558252 0.000000 16 C 5.044068 5.059062 3.892164 2.586815 1.482898 17 C 5.750030 5.746697 4.983453 3.820583 2.455483 18 C 6.301519 5.866988 5.296092 4.364250 2.818222 19 C 5.736774 4.917228 4.478467 3.862046 2.419304 20 C 4.803527 3.856162 3.151697 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672788 23 C 8.507770 8.405659 6.081318 4.784641 4.870084 24 C 8.801035 8.378529 6.032528 4.829447 4.728086 25 C 10.201203 9.648697 7.309958 6.184377 5.971433 26 C 11.284956 10.869571 8.486999 7.328476 7.192494 27 C 12.578097 12.062113 9.691730 8.580186 8.371477 28 C 12.888238 12.166319 9.869882 8.845984 8.515246 29 C 11.961654 11.098206 8.886974 7.934162 7.522606 30 C 10.595878 9.793550 7.559026 6.563243 6.187777 31 C 14.288078 13.505547 11.231966 10.244190 9.878074 32 H 1.080307 3.136552 4.463510 4.877415 5.409342 33 H 3.151943 1.080351 2.873390 4.068332 4.438780 34 H 5.145191 5.494974 4.171291 2.767290 2.225221 35 H 7.367431 6.915516 6.323492 5.352825 3.797247 36 H 5.947504 4.884282 2.758834 2.182964 2.210341 37 H 9.279943 9.328794 7.024324 5.724130 5.842190 38 H 11.210741 10.982415 8.583638 7.380115 7.363783 39 H 13.430768 13.001965 10.606501 9.474500 9.311894 40 H 12.393081 11.380193 9.274816 8.418427 7.924799 41 H 9.920188 8.982583 6.848577 5.939015 5.479312 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731683 4.056138 3.629444 2.650218 22 C 3.091383 4.136466 4.653195 4.583655 3.877043 23 C 4.717550 5.571833 6.311929 6.615657 6.136517 24 C 4.830141 5.572426 6.004041 6.184102 5.776662 25 C 6.089674 6.658315 6.901701 7.105788 6.845831 26 C 7.166564 7.723517 8.080952 8.394276 8.152855 27 C 8.374544 8.828580 9.053182 9.367116 9.217002 28 C 8.649930 9.005327 9.004084 9.227845 9.162670 29 C 7.792795 8.121741 7.972642 8.082328 8.030884 30 C 6.479072 6.906829 6.853440 6.937773 6.789133 31 C 10.016997 10.301072 10.216721 10.444782 10.447324 32 H 5.567985 6.196299 6.874503 6.464344 5.641588 33 H 5.546609 6.151506 6.027417 4.908696 3.894605 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373180 3.697770 2.727720 37 H 5.536923 6.333497 7.163365 7.574207 7.140090 38 H 7.219689 7.851025 8.391792 8.768896 8.464181 39 H 9.239492 9.694940 9.991759 10.363426 10.213706 40 H 8.287951 8.528810 8.198531 8.225822 8.250257 41 H 5.925466 6.327793 6.123322 6.072034 5.924721 42 H 4.312700 5.251537 5.268020 4.250256 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953756 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330628 9.053270 9.468561 10.898858 33 H 5.003987 6.455420 8.789820 8.599756 9.773830 34 H 2.962808 3.063371 4.266275 4.680910 6.028109 35 H 4.866811 5.269607 6.682029 6.286952 6.999430 36 H 1.085497 2.131482 4.486515 3.911612 4.944733 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293330 4.840444 2.722221 2.734421 2.162253 39 H 8.228324 6.868845 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199568 7.344290 43 H 3.083855 4.111744 6.089262 6.130083 7.404836 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241763 13.624809 12.751714 11.375617 33 H 11.052165 12.175071 12.160359 11.019381 9.770325 34 H 6.958720 8.237780 8.685540 7.971895 6.641758 35 H 8.126967 8.983068 8.853434 7.840514 6.847888 36 H 6.263546 7.328265 7.311893 6.226949 4.936428 37 H 2.911916 4.245799 5.282115 5.310815 4.312789 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603056 9.718225 9.743300 8.659608 7.392048 43 H 8.494845 9.710479 9.964004 9.061185 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038356 0.000000 33 H 13.451067 4.167932 0.000000 34 H 10.082532 5.538381 6.120262 0.000000 35 H 9.980233 7.909665 7.018547 4.186001 0.000000 36 H 8.631218 6.871822 4.861300 3.973706 5.112442 37 H 6.624394 9.746581 9.767509 4.957663 7.475120 38 H 4.586959 11.773170 11.262455 6.851280 8.501634 39 H 2.673584 14.054983 13.153407 9.021961 9.904723 40 H 2.673909 13.227823 11.204151 8.587554 8.001035 41 H 4.600792 10.747720 8.889145 6.239841 6.156418 42 H 11.051662 5.193965 2.567905 4.797550 6.237049 43 H 11.325486 4.806536 3.519909 4.758667 7.294337 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612535 2.250502 0.000000 39 H 8.327211 4.698251 2.460649 0.000000 40 H 6.549917 6.332829 4.958746 4.300927 0.000000 41 H 4.134342 4.786136 4.295675 4.958126 2.483392 42 H 2.487267 7.485554 8.830573 10.684797 8.928120 43 H 3.236237 6.968637 8.521782 10.577353 9.503009 41 42 43 41 H 0.000000 42 H 6.577493 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270201 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325234333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2339 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3297 2696. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 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 0.000000184 -0.000000167 -0.000000934 2 9 -0.000000257 0.000001121 0.000000386 3 9 -0.000000351 0.000001407 0.000000751 4 8 -0.000000050 0.000000924 -0.000000894 5 1 -0.000000076 0.000001318 -0.000001036 6 7 -0.000000427 0.000002708 -0.000000244 7 7 -0.000000231 0.000002029 -0.000000829 8 7 -0.000000213 0.000001800 -0.000000400 9 7 0.000000101 -0.000000683 -0.000000021 10 7 0.000000478 -0.000003793 0.000000974 11 6 -0.000000319 0.000002583 -0.000000757 12 6 -0.000000349 0.000002239 -0.000000107 13 6 -0.000000139 0.000001181 -0.000000364 14 6 -0.000000090 0.000000868 -0.000000366 15 6 -0.000000178 0.000000874 0.000000166 16 6 -0.000000130 0.000000911 0.000000059 17 6 -0.000000249 0.000001046 0.000000486 18 6 -0.000000314 0.000001034 0.000001039 19 6 -0.000000238 0.000001097 0.000001170 20 6 -0.000000318 0.000001142 0.000000695 21 6 -0.000000036 0.000000330 -0.000000077 22 6 0.000000080 -0.000000198 -0.000000316 23 6 0.000000250 -0.000000888 -0.000000789 24 6 0.000000206 -0.000001113 -0.000000274 25 6 0.000000283 -0.000001681 -0.000000036 26 6 0.000000366 -0.000002117 -0.000000306 27 6 0.000000448 -0.000002588 -0.000000073 28 6 0.000000376 -0.000002755 0.000000536 29 6 0.000000251 -0.000002395 0.000000849 30 6 0.000000238 -0.000001770 0.000000553 31 6 0.000000492 -0.000003410 0.000000579 32 1 -0.000000344 0.000002903 -0.000000977 33 1 -0.000000381 0.000002126 0.000000253 34 1 -0.000000088 0.000000867 -0.000000382 35 1 -0.000000352 0.000000867 0.000001419 36 1 -0.000000065 0.000000185 0.000000232 37 1 0.000000334 -0.000001142 -0.000001086 38 1 0.000000423 -0.000002064 -0.000000776 39 1 0.000000525 -0.000003023 -0.000000330 40 1 0.000000245 -0.000002430 0.000001201 41 1 0.000000150 -0.000001442 0.000000751 42 1 -0.000000173 0.000001072 0.000000024 43 1 -0.000000062 0.000001024 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003793 RMS 0.000001121 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 0.000000026 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= -4.46D-11 DEPred=-3.97D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.56240499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62413 0.37587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 -0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 0.00000 0.00000 2.55035 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60692 -0.00000 -0.00000 0.00000 -0.00000 2.60692 R7 2.56061 -0.00000 -0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 -0.00000 0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 -0.00000 -0.00000 2.55199 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74900 0.00000 0.00000 -0.00000 -0.00000 2.74900 R13 2.45728 0.00000 0.00000 -0.00000 -0.00000 2.45728 R14 2.60352 0.00000 0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 0.00000 -0.00000 0.00000 2.18814 R16 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 0.00000 -0.00000 0.00000 2.86564 R19 2.05444 0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 0.00000 -0.00000 0.00000 2.94467 R22 2.77946 -0.00000 -0.00000 -0.00000 -0.00000 2.77946 R23 2.80227 -0.00000 -0.00000 0.00000 -0.00000 2.80227 R24 2.78370 -0.00000 -0.00000 0.00000 -0.00000 2.78370 R25 2.97857 -0.00000 -0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 0.00000 0.00000 0.00000 2.54426 R27 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 R28 2.74828 0.00000 0.00000 -0.00000 -0.00000 2.74828 R29 2.54085 0.00000 0.00000 -0.00000 0.00000 2.54085 R30 2.05684 0.00000 0.00000 -0.00000 0.00000 2.05684 R31 2.51584 -0.00000 -0.00000 0.00000 -0.00000 2.51584 R32 2.79243 -0.00000 -0.00000 0.00000 0.00000 2.79243 R33 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R34 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R35 2.04111 0.00000 -0.00000 0.00000 0.00000 2.04111 R36 2.78757 0.00000 -0.00000 0.00000 0.00000 2.78757 R37 2.64791 -0.00000 -0.00000 0.00000 0.00000 2.64791 R38 2.64677 -0.00000 -0.00000 0.00000 0.00000 2.64677 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R43 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R44 2.71765 -0.00000 -0.00000 -0.00000 -0.00000 2.71765 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R47 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 A1 1.55333 0.00000 0.00000 -0.00000 0.00000 1.55333 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 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-2.46939 0.00000 -0.00000 -0.00000 -0.00000 -2.46939 D56 0.52757 0.00000 -0.00000 -0.00000 -0.00000 0.52757 D57 1.24707 0.00000 -0.00000 -0.00000 -0.00000 1.24707 D58 -2.03916 0.00000 -0.00000 -0.00000 -0.00000 -2.03916 D59 -0.20141 -0.00000 0.00000 -0.00000 0.00000 -0.20141 D60 -2.55545 -0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32336 -0.00000 0.00000 0.00000 0.00000 2.32336 D62 -0.03067 -0.00000 0.00000 0.00000 0.00000 -0.03067 D63 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 0.00000 -0.00000 0.00000 -0.20819 D65 -0.02114 0.00000 0.00000 0.00000 0.00000 -0.02114 D66 2.91858 0.00000 0.00000 -0.00000 -0.00000 2.91858 D67 -2.82939 -0.00000 -0.00000 -0.00000 -0.00000 -2.82939 D68 0.51823 -0.00000 0.00000 -0.00000 -0.00000 0.51823 D69 0.50989 -0.00000 -0.00000 -0.00000 -0.00000 0.50989 D70 -2.42568 -0.00000 -0.00000 -0.00000 -0.00000 -2.42568 D71 -0.27437 0.00000 0.00000 0.00000 0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 D73 2.73691 0.00000 0.00000 0.00000 0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 -0.00000 -0.00000 0.00000 0.00000 -0.12655 D76 3.00202 0.00000 0.00000 0.00000 0.00000 3.00202 D77 1.19188 -0.00000 -0.00000 0.00000 0.00000 1.19188 D78 -1.96273 -0.00000 0.00000 0.00000 0.00000 -1.96273 D79 -2.74185 -0.00000 0.00000 0.00000 0.00000 -2.74185 D80 0.38673 -0.00000 0.00000 0.00000 0.00000 0.38673 D81 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D82 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D83 -3.12682 -0.00000 -0.00000 0.00000 -0.00000 -3.12682 D84 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D85 -3.01770 -0.00000 -0.00000 -0.00000 -0.00000 -3.01770 D86 0.12479 -0.00000 -0.00000 -0.00000 -0.00000 0.12479 D87 0.13200 -0.00000 -0.00000 0.00000 -0.00000 0.13200 D88 -3.00869 -0.00000 -0.00000 0.00000 -0.00000 -3.00869 D89 -3.13357 0.00000 -0.00000 0.00000 0.00000 -3.13357 D90 0.01695 -0.00000 -0.00000 0.00000 -0.00000 0.01695 D91 0.00713 0.00000 -0.00000 0.00000 -0.00000 0.00713 D92 -3.12553 -0.00000 -0.00000 -0.00000 -0.00000 -3.12553 D93 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D94 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D95 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D96 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D97 -0.00368 -0.00000 0.00000 -0.00000 0.00000 -0.00368 D98 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D99 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D100 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -3.14049 D103 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D104 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D107 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D110 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D111 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D112 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.668233D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612475 5.315367 7.281421 2 9 0 -1.115667 7.945801 3.831350 3 9 0 3.888862 9.618387 3.864489 4 8 0 3.105090 5.629127 4.901136 5 1 0 3.257145 5.388173 3.965632 6 7 0 5.277064 7.434516 0.956569 7 7 0 4.369513 6.034436 2.467814 8 7 0 4.958080 7.079225 3.088889 9 7 0 2.047205 7.544766 8.477737 10 7 0 -0.367733 9.397633 15.460570 11 6 0 4.583849 6.293989 1.190476 12 6 0 5.490529 7.902971 2.173899 13 6 0 4.934246 7.174468 4.540279 14 6 0 3.530659 6.931663 5.060431 15 6 0 2.415900 8.011407 4.920371 16 6 0 1.057800 7.521387 4.582096 17 6 0 0.114240 8.377782 4.147371 18 6 0 0.348407 9.808781 4.259088 19 6 0 1.637502 10.186840 4.203002 20 6 0 2.661777 9.350705 4.358439 21 6 0 3.062549 7.583974 6.292786 22 6 0 2.279392 6.924845 7.358515 23 6 0 0.980498 5.534069 8.859931 24 6 0 1.311174 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332462 6.522209 11.641498 27 6 0 -0.010125 7.052474 12.875022 28 6 0 0.268349 8.396464 13.151360 29 6 0 0.890059 9.200414 12.190012 30 6 0 1.226963 8.659691 10.958147 31 6 0 -0.083996 8.951152 14.430563 32 1 0 4.227307 5.638183 0.409542 33 1 0 6.007560 8.813868 2.438676 34 1 0 0.825963 6.470186 4.700496 35 1 0 -0.477038 10.446109 4.570762 36 1 0 3.689884 8.376073 6.689436 37 1 0 0.405175 4.750910 9.331418 38 1 0 0.122560 5.476855 11.442789 39 1 0 -0.487322 6.433511 13.626283 40 1 0 1.103971 10.240039 12.411332 41 1 0 1.708193 9.272570 10.205396 42 1 0 5.317382 8.152118 4.821926 43 1 0 5.576964 6.395816 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067640 4.278318 0.977931 0.000000 6 N 7.610766 7.028000 3.892607 4.851444 4.161977 7 N 5.593669 5.966552 3.876393 2.772021 1.974456 8 N 5.646379 6.180016 2.862189 2.969949 2.553726 9 N 2.567174 5.635025 5.382719 4.192954 5.145284 10 N 9.353320 11.743338 12.354612 11.737281 12.702327 11 C 6.847362 6.495166 4.322612 4.049416 3.206577 12 C 6.915329 6.811080 2.892418 4.277676 3.810843 13 C 4.690872 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696246 2.422166 2.480042 2.915575 16 C 3.529949 2.338312 3.595453 2.806035 3.125340 17 C 4.630914 1.341323 3.983327 4.131398 4.341503 18 C 5.560857 2.407731 3.567461 5.047874 5.299873 19 C 5.762685 3.569359 2.346562 4.838797 5.070187 20 C 5.092034 4.064561 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000967 4.696144 2.898166 3.850846 23 C 1.714327 5.957935 7.077759 4.493882 5.399868 24 C 2.543478 6.139355 6.694448 4.927458 5.886307 25 C 3.989182 7.168937 7.759407 6.383226 7.345736 26 C 4.701613 8.069827 9.094843 7.342856 8.292088 27 C 6.077725 9.154685 10.147695 8.678326 9.634428 28 C 6.764319 9.432984 10.042269 9.152674 10.117328 29 C 6.301566 8.687014 8.858998 8.413569 9.368922 30 C 4.985121 7.535834 7.637067 7.028446 7.982465 31 C 8.197997 10.696653 11.307993 10.583765 11.548715 32 H 7.359639 6.751389 5.281404 4.629674 3.694522 33 H 7.416768 7.309818 2.677513 4.962924 4.650996 34 H 2.934857 2.588973 4.471177 2.437633 2.760692 35 H 6.167516 2.684421 4.499447 6.011996 6.316092 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539957 8.106523 5.261958 6.109951 38 H 4.422997 8.097092 9.421674 7.191098 8.108105 39 H 6.776183 9.930889 11.161856 9.469986 10.413546 40 H 7.129302 9.154584 9.010582 9.037036 9.975300 41 H 4.921203 7.096687 6.714314 6.584920 7.511488 42 H 5.274714 6.512137 2.259934 3.356485 3.552071 43 H 4.719456 6.961878 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142443 0.000000 10 N 15.687052 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488259 2.868859 2.438500 3.775515 11.377230 15 C 4.922478 3.706758 3.268940 3.606736 10.989360 16 C 5.563649 4.201030 4.199686 4.019389 11.130752 17 C 6.142127 5.139993 5.125371 4.814804 11.369295 18 C 6.390260 5.798589 5.483514 5.080224 11.231878 19 C 5.600092 5.264714 4.682388 5.042001 11.461966 20 C 4.699386 4.181921 3.470503 4.539574 11.508147 21 C 5.779414 4.328930 3.756696 2.409662 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563775 7.249462 1.377726 6.863549 25 C 10.631860 8.976233 8.576399 2.459623 5.388564 26 C 11.808856 10.034549 9.739288 3.741035 4.831527 27 C 13.044150 11.337002 10.975071 4.879659 3.508947 28 C 13.218377 11.684899 11.179536 5.072718 2.596034 29 C 12.188291 10.800516 10.192089 4.226244 3.509628 30 C 10.859831 9.426205 8.851234 2.840473 4.833159 31 C 14.580454 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895695 4.210878 4.476896 4.112628 11.214904 35 H 7.432481 6.882899 6.562953 5.482157 10.940712 36 H 6.022576 4.875167 4.031634 2.566611 9.718057 37 H 10.053613 8.029475 8.069644 3.351218 7.730196 38 H 11.847453 9.944731 9.784554 4.095369 5.635198 39 H 13.955350 12.176187 11.878806 5.845189 3.487826 40 H 12.509886 11.279380 10.571322 4.860798 3.489042 41 H 10.082464 8.799904 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126524 43 H 4.146898 2.792815 2.085987 5.114035 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124101 2.680859 1.558252 0.000000 16 C 5.044068 5.059062 3.892164 2.586815 1.482898 17 C 5.750029 5.746697 4.983453 3.820583 2.455483 18 C 6.301517 5.866988 5.296092 4.364250 2.818222 19 C 5.736773 4.917228 4.478467 3.862046 2.419304 20 C 4.803526 3.856162 3.151697 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081318 4.784641 4.870083 24 C 8.801034 8.378530 6.032528 4.829447 4.728086 25 C 10.201203 9.648697 7.309959 6.184377 5.971432 26 C 11.284956 10.869571 8.487000 7.328476 7.192494 27 C 12.578097 12.062113 9.691730 8.580186 8.371477 28 C 12.888238 12.166320 9.869883 8.845984 8.515246 29 C 11.961654 11.098207 8.886975 7.934162 7.522606 30 C 10.595878 9.793551 7.559026 6.563243 6.187777 31 C 14.288078 13.505547 11.231966 10.244190 9.878074 32 H 1.080307 3.136552 4.463510 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068332 4.438781 34 H 5.145191 5.494974 4.171291 2.767290 2.225221 35 H 7.367429 6.915515 6.323492 5.352825 3.797247 36 H 5.947504 4.884282 2.758834 2.182964 2.210341 37 H 9.279943 9.328793 7.024324 5.724130 5.842190 38 H 11.210741 10.982415 8.583639 7.380115 7.363782 39 H 13.430768 13.001966 10.606502 9.474500 9.311893 40 H 12.393081 11.380193 9.274816 8.418427 7.924800 41 H 9.920187 8.982583 6.848577 5.939015 5.479313 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877043 23 C 4.717550 5.571833 6.311930 6.615658 6.136517 24 C 4.830141 5.572426 6.004042 6.184103 5.776662 25 C 6.089674 6.658315 6.901701 7.105789 6.845831 26 C 7.166563 7.723516 8.080952 8.394276 8.152855 27 C 8.374543 8.828579 9.053181 9.367116 9.217002 28 C 8.649929 9.005326 9.004084 9.227846 9.162670 29 C 7.792794 8.121741 7.972643 8.082329 8.030884 30 C 6.479072 6.906829 6.853441 6.937774 6.789134 31 C 10.016996 10.301071 10.216721 10.444782 10.447324 32 H 5.567984 6.196297 6.874501 6.464342 5.641586 33 H 5.546610 6.151506 6.027418 4.908697 3.894605 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727720 37 H 5.536923 6.333497 7.163366 7.574207 7.140090 38 H 7.219687 7.851023 8.391790 8.768895 8.464180 39 H 9.239491 9.694938 9.991758 10.363425 10.213705 40 H 8.287951 8.528811 8.198533 8.225823 8.250258 41 H 5.925466 6.327795 6.123325 6.072036 5.924722 42 H 4.312700 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330627 9.053269 9.468560 10.898858 33 H 5.003988 6.455420 8.789820 8.599756 9.773831 34 H 2.962807 3.063370 4.266274 4.680909 6.028107 35 H 4.866812 5.269608 6.682030 6.286953 6.999430 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199568 7.344290 43 H 3.083855 4.111744 6.089262 6.130084 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624808 12.751713 11.375617 33 H 11.052165 12.175071 12.160360 11.019382 9.770326 34 H 6.958718 8.237778 8.685539 7.971895 6.641757 35 H 8.126967 8.983068 8.853435 7.840515 6.847890 36 H 6.263547 7.328265 7.311893 6.226949 4.936428 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603057 9.718226 9.743301 8.659608 7.392048 43 H 8.494846 9.710480 9.964005 9.061185 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082531 5.538380 6.120263 0.000000 35 H 9.980233 7.909663 7.018547 4.186001 0.000000 36 H 8.631219 6.871822 4.861300 3.973706 5.112442 37 H 6.624394 9.746580 9.767509 4.957662 7.475121 38 H 4.586959 11.773169 11.262456 6.851277 8.501633 39 H 2.673584 14.054982 13.153408 9.021959 9.904722 40 H 2.673909 13.227822 11.204152 8.587554 8.001037 41 H 4.600792 10.747719 8.889145 6.239841 6.156421 42 H 11.051662 5.193965 2.567905 4.797550 6.237049 43 H 11.325487 4.806536 3.519908 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612536 2.250501 0.000000 39 H 8.327212 4.698251 2.460649 0.000000 40 H 6.549917 6.332829 4.958746 4.300927 0.000000 41 H 4.134342 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485554 8.830574 10.684798 8.928120 43 H 3.236238 6.968637 8.521784 10.577355 9.503010 41 42 43 41 H 0.000000 42 H 6.577493 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.7325655293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-29400.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2235 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2284 1521. Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1754.22117493 A.U. after 1 cycles NFock= 1 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 0.000000142 -0.000000188 -0.000000948 2 9 -0.000000285 0.000001131 0.000000341 3 9 -0.000000446 0.000001373 0.000000776 4 8 -0.000000030 0.000000883 -0.000000915 5 1 -0.000000072 0.000001333 -0.000000996 6 7 -0.000000417 0.000002708 -0.000000228 7 7 -0.000000213 0.000001962 -0.000000879 8 7 -0.000000237 0.000001838 -0.000000388 9 7 0.000000127 -0.000000714 0.000000073 10 7 0.000000527 -0.000003786 0.000000995 11 6 -0.000000278 0.000002565 -0.000000735 12 6 -0.000000373 0.000002280 -0.000000144 13 6 -0.000000134 0.000001194 -0.000000335 14 6 -0.000000121 0.000000858 -0.000000422 15 6 -0.000000177 0.000000963 0.000000136 16 6 -0.000000079 0.000000891 0.000000060 17 6 -0.000000277 0.000000930 0.000000515 18 6 -0.000000282 0.000001140 0.000001056 19 6 -0.000000120 0.000000995 0.000001198 20 6 -0.000000302 0.000001210 0.000000650 21 6 -0.000000051 0.000000350 -0.000000046 22 6 0.000000070 -0.000000204 -0.000000360 23 6 0.000000253 -0.000000830 -0.000000770 24 6 0.000000184 -0.000001100 -0.000000237 25 6 0.000000278 -0.000001685 -0.000000048 26 6 0.000000475 -0.000002109 -0.000000372 27 6 0.000000498 -0.000002741 -0.000000073 28 6 0.000000386 -0.000002757 0.000000502 29 6 0.000000247 -0.000002302 0.000000717 30 6 0.000000145 -0.000001832 0.000000495 31 6 0.000000420 -0.000003360 0.000000710 32 1 -0.000000325 0.000002899 -0.000000969 33 1 -0.000000400 0.000002130 0.000000258 34 1 -0.000000091 0.000000875 -0.000000407 35 1 -0.000000397 0.000000886 0.000001449 36 1 -0.000000061 0.000000177 0.000000236 37 1 0.000000330 -0.000001135 -0.000001097 38 1 0.000000463 -0.000002060 -0.000000740 39 1 0.000000562 -0.000003039 -0.000000284 40 1 0.000000204 -0.000002403 0.000001203 41 1 0.000000099 -0.000001424 0.000000750 42 1 -0.000000182 0.000001074 0.000000018 43 1 -0.000000060 0.000001022 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003786 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 0.000000291 RMS 0.000000059 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 Trust test= 0.00D+00 RLast= 4.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00277 0.00416 0.00658 0.00869 Eigenvalues --- 0.01203 0.01577 0.01634 0.01716 0.01822 Eigenvalues --- 0.01833 0.01930 0.01974 0.02038 0.02094 Eigenvalues --- 0.02114 0.02144 0.02156 0.02187 0.02198 Eigenvalues --- 0.02206 0.02253 0.02261 0.02277 0.02373 Eigenvalues --- 0.02507 0.02576 0.02604 0.02632 0.03057 Eigenvalues --- 0.03347 0.03672 0.04944 0.05419 0.05723 Eigenvalues --- 0.06000 0.06157 0.06801 0.07104 0.07502 Eigenvalues --- 0.07883 0.08144 0.09172 0.10617 0.12470 Eigenvalues --- 0.13026 0.14396 0.15509 0.15877 0.15954 Eigenvalues --- 0.15992 0.16005 0.16010 0.16060 0.16136 Eigenvalues --- 0.16496 0.17198 0.18401 0.19561 0.21201 Eigenvalues --- 0.22006 0.22237 0.22950 0.23235 0.23910 Eigenvalues --- 0.24041 0.24352 0.24522 0.24832 0.24991 Eigenvalues --- 0.25405 0.25743 0.26114 0.27747 0.28927 Eigenvalues --- 0.29814 0.30698 0.31486 0.32256 0.32609 Eigenvalues --- 0.33356 0.34366 0.34451 0.34734 0.34980 Eigenvalues --- 0.35124 0.35303 0.35347 0.35361 0.35431 Eigenvalues --- 0.35456 0.35581 0.35633 0.35820 0.35979 Eigenvalues --- 0.36146 0.38009 0.39892 0.40371 0.42461 Eigenvalues --- 0.42548 0.45098 0.45652 0.46139 0.46387 Eigenvalues --- 0.46992 0.48133 0.48562 0.49718 0.50347 Eigenvalues --- 0.50946 0.51900 0.52163 0.52623 0.54733 Eigenvalues --- 0.55545 0.56463 0.57097 0.60220 0.61024 Eigenvalues --- 0.64319 0.69611 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.76813196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30301 0.69699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00000 0.00000 -0.00000 -0.00000 3.29547 R2 3.23961 0.00000 -0.00000 0.00000 0.00000 3.23961 R3 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R4 2.55035 -0.00000 -0.00000 -0.00000 -0.00000 2.55034 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60692 0.00000 0.00000 0.00000 0.00000 2.60692 R7 2.56061 -0.00000 0.00000 -0.00000 -0.00000 2.56061 R8 2.49766 -0.00000 0.00000 -0.00000 -0.00000 2.49766 R9 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R12 2.74900 0.00000 0.00000 0.00000 0.00000 2.74900 R13 2.45728 0.00000 0.00000 0.00000 0.00000 2.45728 R14 2.60352 -0.00000 -0.00000 0.00000 0.00000 2.60352 R15 2.18814 0.00000 -0.00000 0.00000 0.00000 2.18814 R16 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R17 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R18 2.86564 0.00000 -0.00000 0.00000 0.00000 2.86564 R19 2.05444 -0.00000 -0.00000 0.00000 0.00000 2.05444 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.94467 -0.00000 -0.00000 -0.00000 -0.00000 2.94467 R22 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 R23 2.80227 -0.00000 0.00000 0.00000 0.00000 2.80227 R24 2.78370 -0.00000 0.00000 0.00000 0.00000 2.78370 R25 2.97857 0.00000 0.00000 -0.00000 -0.00000 2.97857 R26 2.54426 0.00000 -0.00000 0.00000 0.00000 2.54426 R27 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 R28 2.74828 0.00000 0.00000 0.00000 0.00000 2.74828 R29 2.54085 0.00000 -0.00000 -0.00000 -0.00000 2.54085 R30 2.05684 0.00000 -0.00000 0.00000 0.00000 2.05684 R31 2.51584 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.79462 A4 1.79465 -0.00000 -0.00000 0.00000 0.00000 1.79465 A5 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A6 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A7 2.27427 -0.00000 -0.00000 0.00000 0.00000 2.27427 A8 1.94961 0.00000 -0.00000 0.00000 0.00000 1.94961 A9 1.99909 -0.00000 0.00000 -0.00000 -0.00000 1.99909 A10 2.15919 0.00000 -0.00000 0.00000 0.00000 2.15919 A11 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A12 1.92463 -0.00000 0.00000 -0.00000 -0.00000 1.92463 A13 2.21663 0.00000 0.00000 0.00000 0.00000 2.21663 A14 2.14192 -0.00000 -0.00000 0.00000 -0.00000 2.14192 A15 1.92507 0.00000 0.00000 0.00000 0.00000 1.92507 A16 1.88765 -0.00000 -0.00000 0.00000 -0.00000 1.88765 A17 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A18 1.96202 -0.00000 -0.00000 -0.00000 -0.00000 1.96202 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.91110 0.00000 0.00000 -0.00000 -0.00000 1.91110 A21 1.97916 0.00000 0.00000 0.00000 0.00000 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0.00000 2.11667 A59 2.08727 -0.00000 -0.00000 0.00000 -0.00000 2.08727 A60 2.07925 0.00000 0.00000 -0.00000 -0.00000 2.07925 A61 2.10659 0.00000 -0.00000 -0.00000 -0.00000 2.10659 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.07611 -0.00000 -0.00000 0.00000 0.00000 2.07611 A64 2.08733 -0.00000 -0.00000 0.00000 0.00000 2.08733 A65 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A66 2.09308 0.00000 -0.00000 0.00000 0.00000 2.09308 A67 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A68 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A69 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A70 2.08782 -0.00000 -0.00000 0.00000 0.00000 2.08782 A71 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A72 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A73 2.10586 0.00000 0.00000 -0.00000 0.00000 2.10586 A74 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A75 2.09958 -0.00000 -0.00000 0.00000 -0.00000 2.09958 A76 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A77 3.14160 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0.00000 0.00000 0.00000 0.00000 3.07447 D55 -2.46939 0.00000 0.00000 0.00000 0.00000 -2.46939 D56 0.52757 0.00000 0.00000 0.00000 0.00000 0.52757 D57 1.24707 -0.00000 0.00000 0.00000 0.00000 1.24707 D58 -2.03916 0.00000 0.00000 0.00000 0.00000 -2.03916 D59 -0.20141 0.00000 -0.00000 0.00000 0.00000 -0.20141 D60 -2.55545 0.00000 -0.00000 0.00000 0.00000 -2.55545 D61 2.32336 0.00000 -0.00000 0.00000 -0.00000 2.32336 D62 -0.03067 0.00000 -0.00000 -0.00000 -0.00000 -0.03067 D63 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D64 -0.20819 0.00000 -0.00000 0.00000 0.00000 -0.20819 D65 -0.02114 -0.00000 -0.00000 0.00000 -0.00000 -0.02114 D66 2.91858 0.00000 0.00000 0.00000 0.00000 2.91858 D67 -2.82939 0.00000 0.00000 0.00000 0.00000 -2.82939 D68 0.51823 0.00000 0.00000 0.00000 0.00000 0.51823 D69 0.50989 -0.00000 0.00000 -0.00000 0.00000 0.50989 D70 -2.42568 0.00000 0.00000 0.00000 0.00000 -2.42568 D71 -0.27437 -0.00000 -0.00000 0.00000 -0.00000 -0.27437 D72 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 D73 2.73691 0.00000 -0.00000 -0.00000 -0.00000 2.73691 D74 -0.25400 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D75 -0.12655 0.00000 -0.00000 -0.00000 -0.00000 -0.12656 D76 3.00202 -0.00000 -0.00000 -0.00000 -0.00000 3.00202 D77 1.19188 0.00000 -0.00000 -0.00000 -0.00000 1.19188 D78 -1.96273 -0.00000 -0.00000 -0.00000 -0.00000 -1.96273 D79 -2.74185 0.00000 -0.00000 -0.00000 -0.00000 -2.74185 D80 0.38673 0.00000 -0.00000 -0.00000 -0.00000 0.38673 D81 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01006 D82 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D83 -3.12682 -0.00000 0.00000 -0.00000 0.00000 -3.12682 D84 0.00699 0.00000 0.00000 -0.00000 0.00000 0.00699 D85 -3.01770 0.00000 0.00000 -0.00000 0.00000 -3.01770 D86 0.12479 0.00000 0.00000 -0.00000 0.00000 0.12479 D87 0.13200 0.00000 0.00000 -0.00000 0.00000 0.13200 D88 -3.00869 0.00000 0.00000 -0.00000 0.00000 -3.00869 D89 -3.13357 -0.00000 -0.00000 -0.00000 -0.00000 -3.13357 D90 0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D91 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D92 -3.12553 0.00000 0.00000 -0.00000 0.00000 -3.12553 D93 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D94 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D95 -0.00564 -0.00000 -0.00000 0.00000 0.00000 -0.00564 D96 3.13735 0.00000 -0.00000 0.00000 -0.00000 3.13735 D97 -0.00368 0.00000 -0.00000 0.00000 0.00000 -0.00368 D98 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D99 3.12911 -0.00000 -0.00000 0.00000 -0.00000 3.12911 D100 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D101 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D103 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13592 D104 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D107 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D108 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D109 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D110 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D111 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D112 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.883370D-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) 1.7439 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7143 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3413 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3496 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3795 -DE/DX = 0.0 ! ! R7 R(6,11) 1.355 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3217 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3414 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4547 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3003 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1579 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0803 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5583 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4708 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4829 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4731 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5762 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3464 -DE/DX = 0.0 ! ! R27 R(16,34) 1.083 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4543 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3446 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3313 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4777 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3681 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4751 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4012 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4006 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4001 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3989 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4381 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3869 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9993 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1657 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8244 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8256 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5359 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1566 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.3062 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7044 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5396 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7123 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7481 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.273 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0033 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7228 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2984 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1544 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0734 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4154 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3586 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.498 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.3974 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0355 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.6653 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3575 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.728 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.5331 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0159 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4867 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.996 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.679 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3516 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4642 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1788 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9191 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8571 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2243 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.3301 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4271 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.0575 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.7911 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1456 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.1563 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.1523 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1088 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4782 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.1069 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.9396 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.6075 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1896 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6248 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1818 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7075 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3841 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.9078 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3948 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0818 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.522 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.276 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.592 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.132 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.699 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3469 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9522 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.5951 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4799 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9246 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.2929 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8072 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.8997 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.623 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8971 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4798 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6568 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0463 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2968 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9929 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0007 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5313 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.8243 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.6001 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.1567 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.1721 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.7102 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.6013 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4024 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5837 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.34 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.31 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.061 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5644 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2928 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6936 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1872 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4806 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7625 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.0947 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -47.89 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.1987 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.7862 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 131.6471 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.3383 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.6768 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.303 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6382 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1799 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.77 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.9104 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.5684 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.2608 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -170.2971 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.2242 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.4683 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.8182 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.703 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 92.0106 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3834 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.7437 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.5442 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.8162 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2388 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.7877 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.142 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.4069 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.9029 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.94 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.5769 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.266 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.1038 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.0534 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.4411 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.1542 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.4857 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.2273 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.4517 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.8352 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.5401 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.4165 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.119 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7574 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6378 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.9286 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.2111 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.2225 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.1119 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.6923 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.2146 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -138.9812 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.7204 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 151.5838 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.8132 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.5532 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -7.2511 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.0028 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 68.2898 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.4563 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -157.0962 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.1577 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5766 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8692 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.1537 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.4005 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.9013 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.1501 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 7.5632 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -172.3854 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5403 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.9714 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4085 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.0798 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6268 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2936 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3229 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7568 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2106 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9611 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.2847 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.4658 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0768 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9366 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6751 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1846 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1609 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.915 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9795 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0554 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0415 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9609 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8821 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.612475 5.315367 7.281421 2 9 0 -1.115667 7.945801 3.831350 3 9 0 3.888862 9.618387 3.864489 4 8 0 3.105090 5.629127 4.901136 5 1 0 3.257145 5.388173 3.965632 6 7 0 5.277064 7.434516 0.956569 7 7 0 4.369513 6.034436 2.467814 8 7 0 4.958080 7.079225 3.088889 9 7 0 2.047205 7.544766 8.477737 10 7 0 -0.367733 9.397633 15.460570 11 6 0 4.583849 6.293989 1.190476 12 6 0 5.490529 7.902971 2.173899 13 6 0 4.934246 7.174468 4.540279 14 6 0 3.530659 6.931663 5.060431 15 6 0 2.415900 8.011407 4.920371 16 6 0 1.057800 7.521387 4.582096 17 6 0 0.114240 8.377782 4.147371 18 6 0 0.348407 9.808781 4.259088 19 6 0 1.637502 10.186840 4.203002 20 6 0 2.661777 9.350705 4.358439 21 6 0 3.062549 7.583974 6.292786 22 6 0 2.279392 6.924845 7.358515 23 6 0 0.980498 5.534069 8.859931 24 6 0 1.311174 6.769199 9.346577 25 6 0 0.950135 7.317847 10.667415 26 6 0 0.332462 6.522209 11.641498 27 6 0 -0.010125 7.052474 12.875022 28 6 0 0.268349 8.396464 13.151360 29 6 0 0.890059 9.200414 12.190012 30 6 0 1.226963 8.659691 10.958147 31 6 0 -0.083996 8.951152 14.430563 32 1 0 4.227307 5.638183 0.409542 33 1 0 6.007560 8.813868 2.438676 34 1 0 0.825963 6.470186 4.700496 35 1 0 -0.477038 10.446109 4.570762 36 1 0 3.689884 8.376073 6.689436 37 1 0 0.405175 4.750910 9.331418 38 1 0 0.122560 5.476855 11.442789 39 1 0 -0.487322 6.433511 13.626283 40 1 0 1.103971 10.240039 12.411332 41 1 0 1.708193 9.272570 10.205396 42 1 0 5.317382 8.152118 4.821926 43 1 0 5.576964 6.395816 4.960059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.124933 0.000000 3 F 5.947549 5.276737 0.000000 4 O 2.827030 4.932160 4.195608 0.000000 5 H 3.701986 5.067640 4.278318 0.977931 0.000000 6 N 7.610766 7.028000 3.892607 4.851444 4.161977 7 N 5.593669 5.966552 3.876393 2.772021 1.974456 8 N 5.646379 6.180016 2.862189 2.969949 2.553726 9 N 2.567174 5.635025 5.382719 4.192954 5.145284 10 N 9.353320 11.743338 12.354612 11.737281 12.702327 11 C 6.847362 6.495166 4.322612 4.049416 3.206577 12 C 6.915329 6.811080 2.892418 4.277676 3.810843 13 C 4.690872 6.139950 2.742674 2.421592 2.516692 14 C 3.350319 4.911971 2.962612 1.379523 1.912004 15 C 3.672694 3.696246 2.422166 2.480042 2.915575 16 C 3.529949 2.338312 3.595453 2.806035 3.125340 17 C 4.630914 1.341323 3.983327 4.131398 4.341503 18 C 5.560857 2.407731 3.567461 5.047874 5.299873 19 C 5.762685 3.569359 2.346562 4.838797 5.070187 20 C 5.092034 4.064561 1.349584 3.786976 4.026217 21 C 2.868220 4.862826 3.273875 2.399984 3.205473 22 C 1.743887 5.000967 4.696144 2.898166 3.850846 23 C 1.714327 5.957935 7.077759 4.493882 5.399868 24 C 2.543478 6.139355 6.694448 4.927458 5.886307 25 C 3.989182 7.168937 7.759407 6.383226 7.345736 26 C 4.701613 8.069827 9.094843 7.342856 8.292088 27 C 6.077725 9.154685 10.147695 8.678326 9.634428 28 C 6.764319 9.432984 10.042269 9.152674 10.117328 29 C 6.301566 8.687014 8.858998 8.413569 9.368922 30 C 4.985121 7.535834 7.637067 7.028446 7.982465 31 C 8.197997 10.696653 11.307993 10.583765 11.548715 32 H 7.359639 6.751389 5.281404 4.629674 3.694522 33 H 7.416768 7.309818 2.677513 4.962924 4.650996 34 H 2.934857 2.588973 4.471177 2.437633 2.760692 35 H 6.167516 2.684421 4.499447 6.011996 6.316092 36 H 3.746198 5.607773 3.092452 3.329521 4.066193 37 H 2.445132 6.539957 8.106523 5.261958 6.109951 38 H 4.422997 8.097092 9.421674 7.191098 8.108105 39 H 6.776183 9.930889 11.161856 9.469986 10.413546 40 H 7.129302 9.154584 9.010582 9.037036 9.975300 41 H 4.921203 7.096687 6.714314 6.584920 7.511488 42 H 5.274714 6.512137 2.259934 3.356485 3.552071 43 H 4.719456 6.961878 3.799332 2.588715 2.717681 6 7 8 9 10 6 N 0.000000 7 N 2.251163 0.000000 8 N 2.185124 1.350455 0.000000 9 N 8.186093 6.617657 6.142443 0.000000 10 N 15.687052 14.232509 13.667399 7.617414 0.000000 11 C 1.355014 1.320946 2.088208 7.816852 15.420322 12 C 1.321707 2.198747 1.341367 7.191882 14.597564 13 C 3.609449 2.431812 1.454707 4.896499 12.341240 14 C 4.488259 2.868859 2.438500 3.775515 11.377230 15 C 4.922478 3.706758 3.268940 3.606736 10.989360 16 C 5.563649 4.201030 4.199686 4.019389 11.130752 17 C 6.142127 5.139993 5.125371 4.814804 11.369295 18 C 6.390260 5.798589 5.483514 5.080224 11.231878 19 C 5.600092 5.264714 4.682388 5.042001 11.461966 20 C 4.699386 4.181921 3.470503 4.539574 11.508147 21 C 5.779414 4.328930 3.756696 2.409662 9.955122 22 C 7.087362 5.392623 5.042708 1.300335 8.874979 23 C 9.194308 7.252237 7.177297 2.307995 7.766164 24 C 9.303933 7.563775 7.249462 1.377726 6.863549 25 C 10.631860 8.976233 8.576399 2.459623 5.388564 26 C 11.808856 10.034549 9.739288 3.741035 4.831527 27 C 13.044150 11.337002 10.975071 4.879659 3.508947 28 C 13.218377 11.684899 11.179536 5.072718 2.596034 29 C 12.188291 10.800516 10.192089 4.226244 3.509628 30 C 10.859831 9.426205 8.851234 2.840473 4.833159 31 C 14.580454 13.093828 12.552299 6.477350 1.157915 32 H 2.151289 2.100886 3.128822 8.572263 16.179657 33 H 2.152411 3.226342 2.129124 7.332482 14.510509 34 H 5.895695 4.210878 4.476896 4.112628 11.214904 35 H 7.432481 6.882899 6.562953 5.482157 10.940712 36 H 6.022576 4.875167 4.031634 2.566611 9.718057 37 H 10.053613 8.029475 8.069644 3.351218 7.730196 38 H 11.847453 9.944731 9.784554 4.095369 5.635198 39 H 13.955350 12.176187 11.878806 5.845189 3.487826 40 H 12.509886 11.279380 10.571322 4.860798 3.489042 41 H 10.082464 8.799904 8.125097 2.466787 5.651722 42 H 3.931610 3.305280 2.069690 4.942458 12.126524 43 H 4.146898 2.792815 2.085987 5.114035 12.434270 11 12 13 14 15 11 C 0.000000 12 C 2.092371 0.000000 13 C 3.481264 2.537700 0.000000 14 C 4.061082 3.621684 1.516433 0.000000 15 C 4.643452 4.124101 2.680859 1.558252 0.000000 16 C 5.044068 5.059062 3.892164 2.586815 1.482898 17 C 5.750029 5.746697 4.983453 3.820583 2.455483 18 C 6.301517 5.866988 5.296092 4.364250 2.818222 19 C 5.736773 4.917228 4.478467 3.862046 2.419304 20 C 4.803526 3.856162 3.151697 2.664491 1.473072 21 C 5.478319 4.791876 2.596580 1.470828 1.576190 22 C 6.614620 6.176436 3.879821 2.616659 2.672787 23 C 8.507770 8.405659 6.081318 4.784641 4.870083 24 C 8.801034 8.378530 6.032528 4.829447 4.728086 25 C 10.201203 9.648697 7.309959 6.184377 5.971432 26 C 11.284956 10.869571 8.487000 7.328476 7.192494 27 C 12.578097 12.062113 9.691730 8.580186 8.371477 28 C 12.888238 12.166320 9.869883 8.845984 8.515246 29 C 11.961654 11.098207 8.886975 7.934162 7.522606 30 C 10.595878 9.793551 7.559026 6.563243 6.187777 31 C 14.288078 13.505547 11.231966 10.244190 9.878074 32 H 1.080307 3.136552 4.463510 4.877415 5.409341 33 H 3.151943 1.080351 2.873390 4.068332 4.438781 34 H 5.145191 5.494974 4.171291 2.767290 2.225221 35 H 7.367429 6.915515 6.323492 5.352825 3.797247 36 H 5.947504 4.884282 2.758834 2.182964 2.210341 37 H 9.279943 9.328793 7.024324 5.724130 5.842190 38 H 11.210741 10.982415 8.583639 7.380115 7.363782 39 H 13.430768 13.001966 10.606502 9.474500 9.311893 40 H 12.393081 11.380193 9.274816 8.418427 7.924800 41 H 9.920187 8.982583 6.848577 5.939015 5.479313 42 H 4.144652 2.665351 1.087160 2.176873 2.906560 43 H 3.899538 3.168860 1.093435 2.117681 3.550216 16 17 18 19 20 16 C 0.000000 17 C 1.346367 0.000000 18 C 2.416556 1.454330 0.000000 19 C 2.753980 2.365611 1.344559 0.000000 20 C 2.443188 2.735155 2.360378 1.331323 0.000000 21 C 2.636171 3.731683 4.056139 3.629445 2.650218 22 C 3.091383 4.136466 4.653196 4.583655 3.877043 23 C 4.717550 5.571833 6.311930 6.615658 6.136517 24 C 4.830141 5.572426 6.004042 6.184103 5.776662 25 C 6.089674 6.658315 6.901701 7.105789 6.845831 26 C 7.166563 7.723516 8.080952 8.394276 8.152855 27 C 8.374543 8.828579 9.053181 9.367116 9.217002 28 C 8.649929 9.005326 9.004084 9.227846 9.162670 29 C 7.792794 8.121741 7.972643 8.082329 8.030884 30 C 6.479072 6.906829 6.853441 6.937774 6.789134 31 C 10.016996 10.301071 10.216721 10.444782 10.447324 32 H 5.567984 6.196297 6.874501 6.464342 5.641586 33 H 5.546610 6.151506 6.027418 4.908697 3.894605 34 H 1.082955 2.109839 3.401341 3.836615 3.432871 35 H 3.303007 2.192452 1.088433 2.161885 3.331238 36 H 3.478396 4.387178 4.373181 3.697770 2.727720 37 H 5.536923 6.333497 7.163366 7.574207 7.140090 38 H 7.219687 7.851023 8.391790 8.768895 8.464180 39 H 9.239491 9.694938 9.991758 10.363425 10.213705 40 H 8.287951 8.528811 8.198533 8.225823 8.250258 41 H 5.925466 6.327795 6.123325 6.072036 5.924722 42 H 4.312700 5.251537 5.268020 4.250257 2.950199 43 H 4.672538 5.867709 6.283112 5.519453 4.194238 21 22 23 24 25 21 C 0.000000 22 C 1.477688 0.000000 23 C 3.889380 2.423971 0.000000 24 C 3.613421 2.216769 1.368108 0.000000 25 C 4.865233 3.587506 2.539644 1.475119 0.000000 26 C 6.098314 4.721927 3.022166 2.507098 1.401213 27 C 7.283519 5.974114 4.405434 3.778360 2.421994 28 C 7.450351 6.306109 5.207382 4.267534 2.792530 29 C 6.489211 5.518317 4.953757 3.764739 2.421975 30 C 5.127586 4.132149 3.772635 2.485600 1.400608 31 C 8.831383 7.726926 6.621295 5.705640 4.230649 32 H 6.305183 7.330627 9.053269 9.468560 10.898858 33 H 5.003988 6.455420 8.789820 8.599756 9.773831 34 H 2.962807 3.063370 4.266274 4.680909 6.028107 35 H 4.866812 5.269608 6.682030 6.286953 6.999430 36 H 1.085497 2.131482 4.486515 3.911612 4.944734 37 H 4.931650 3.482963 1.080108 2.212364 2.944663 38 H 6.293331 4.840444 2.722221 2.734421 2.162253 39 H 8.228325 6.868846 5.067702 4.654370 3.406352 40 H 6.951785 6.156548 5.896936 4.634909 3.406481 41 H 4.471482 3.734008 4.039333 2.676202 2.146871 42 H 2.751453 4.143653 6.478289 6.199568 7.344290 43 H 3.083855 4.111744 6.089262 6.130084 7.404837 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407619 1.400079 0.000000 29 C 2.790083 2.427595 1.398945 0.000000 30 C 2.415767 2.790689 2.407989 1.386858 0.000000 31 C 3.721839 2.455634 1.438119 2.455806 3.723067 32 H 11.920913 13.241762 13.624808 12.751713 11.375617 33 H 11.052165 12.175071 12.160360 11.019382 9.770326 34 H 6.958718 8.237778 8.685539 7.971895 6.641757 35 H 8.126967 8.983068 8.853435 7.840515 6.847890 36 H 6.263547 7.328265 7.311893 6.226949 4.936428 37 H 2.911916 4.245798 5.282115 5.310815 4.312790 38 H 1.084577 2.133418 3.385939 3.874569 3.403679 39 H 2.149252 1.084078 2.156334 3.408196 3.874739 40 H 3.874291 3.408341 2.155150 1.084233 2.150435 41 H 3.394041 3.874061 3.394026 2.147848 1.083438 42 H 8.603057 9.718226 9.743301 8.659608 7.392048 43 H 8.494846 9.710480 9.964005 9.061185 7.747561 31 32 33 34 35 31 C 0.000000 32 H 15.038355 0.000000 33 H 13.451068 4.167932 0.000000 34 H 10.082531 5.538380 6.120263 0.000000 35 H 9.980233 7.909663 7.018547 4.186001 0.000000 36 H 8.631219 6.871822 4.861300 3.973706 5.112442 37 H 6.624394 9.746580 9.767509 4.957662 7.475121 38 H 4.586959 11.773169 11.262456 6.851277 8.501633 39 H 2.673584 14.054982 13.153408 9.021959 9.904722 40 H 2.673909 13.227822 11.204152 8.587554 8.001037 41 H 4.600792 10.747719 8.889145 6.239841 6.156421 42 H 11.051662 5.193965 2.567905 4.797550 6.237049 43 H 11.325487 4.806536 3.519908 4.758667 7.294338 36 37 38 39 40 36 H 0.000000 37 H 5.559784 0.000000 38 H 6.612536 2.250501 0.000000 39 H 8.327212 4.698251 2.460649 0.000000 40 H 6.549917 6.332829 4.958746 4.300927 0.000000 41 H 4.134342 4.786137 4.295675 4.958126 2.483392 42 H 2.487267 7.485554 8.830574 10.684798 8.928120 43 H 3.236238 6.968637 8.521784 10.577355 9.503010 41 42 43 41 H 0.000000 42 H 6.577493 0.000000 43 H 7.124372 1.780747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3270202 0.0637333 0.0618230 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97285 -25.28377 -25.27272 -19.67363 -14.86881 Alpha occ. eigenvalues -- -14.80874 -14.77849 -14.77276 -14.76596 -10.66295 Alpha occ. eigenvalues -- -10.66022 -10.64874 -10.63986 -10.63018 -10.62187 Alpha occ. eigenvalues -- -10.61194 -10.61121 -10.60786 -10.60188 -10.60071 Alpha occ. eigenvalues -- -10.59951 -10.59246 -10.58959 -10.58624 -10.57943 Alpha occ. eigenvalues -- -10.57846 -10.57756 -10.57198 -10.56762 -10.54641 Alpha occ. eigenvalues -- -8.31824 -6.23792 -6.23562 -6.23378 -1.38016 Alpha occ. eigenvalues -- -1.37217 -1.21966 -1.19304 -1.09448 -1.02957 Alpha occ. eigenvalues -- -1.02378 -1.01371 -0.98563 -0.96527 -0.95159 Alpha occ. eigenvalues -- -0.90898 -0.90562 -0.86513 -0.86211 -0.85483 Alpha occ. eigenvalues -- -0.84612 -0.81398 -0.74959 -0.73400 -0.72896 Alpha occ. eigenvalues -- -0.71614 -0.70954 -0.70723 -0.69534 -0.66382 Alpha occ. eigenvalues -- -0.65097 -0.64100 -0.63962 -0.63590 -0.61820 Alpha occ. eigenvalues -- -0.61473 -0.59799 -0.59488 -0.57695 -0.56977 Alpha occ. eigenvalues -- -0.56797 -0.56344 -0.55006 -0.53964 -0.53630 Alpha occ. eigenvalues -- -0.53188 -0.52240 -0.51419 -0.50929 -0.50862 Alpha occ. eigenvalues -- -0.50487 -0.49239 -0.49175 -0.47874 -0.47829 Alpha occ. eigenvalues -- -0.47275 -0.46385 -0.45401 -0.44755 -0.44511 Alpha occ. eigenvalues -- -0.44094 -0.43137 -0.42183 -0.42111 -0.40245 Alpha occ. eigenvalues -- -0.40142 -0.39245 -0.36745 -0.36426 -0.35819 Alpha occ. eigenvalues -- -0.35625 -0.34746 -0.34047 -0.33309 -0.32657 Alpha occ. eigenvalues -- -0.30859 -0.28561 -0.26855 Alpha virt. eigenvalues -- -0.06676 -0.03399 0.00101 0.01861 0.03626 Alpha virt. eigenvalues -- 0.04770 0.06445 0.07810 0.07913 0.08652 Alpha virt. eigenvalues -- 0.09599 0.11287 0.12759 0.14131 0.14856 Alpha virt. eigenvalues -- 0.15217 0.15716 0.16618 0.17402 0.17802 Alpha virt. eigenvalues -- 0.18184 0.19034 0.19352 0.20256 0.20582 Alpha virt. eigenvalues -- 0.20663 0.21640 0.22363 0.23023 0.23362 Alpha virt. eigenvalues -- 0.24053 0.24399 0.24844 0.25586 0.27165 Alpha virt. eigenvalues -- 0.27861 0.28514 0.29140 0.29353 0.29669 Alpha virt. eigenvalues -- 0.31184 0.32037 0.33366 0.34229 0.34357 Alpha virt. eigenvalues -- 0.36153 0.36669 0.36984 0.38864 0.39529 Alpha virt. eigenvalues -- 0.40032 0.40808 0.42115 0.43448 0.44160 Alpha virt. eigenvalues -- 0.44914 0.46950 0.47644 0.49741 0.51057 Alpha virt. eigenvalues -- 0.51651 0.52682 0.53846 0.54082 0.54231 Alpha virt. eigenvalues -- 0.55133 0.55787 0.56054 0.56724 0.57255 Alpha virt. eigenvalues -- 0.57979 0.58084 0.58556 0.59104 0.59346 Alpha virt. eigenvalues -- 0.60049 0.60368 0.60709 0.61547 0.61946 Alpha virt. eigenvalues -- 0.62427 0.62709 0.63202 0.63701 0.64015 Alpha virt. eigenvalues -- 0.64651 0.64760 0.64951 0.66433 0.66709 Alpha virt. eigenvalues -- 0.67637 0.67986 0.69435 0.69611 0.70058 Alpha virt. eigenvalues -- 0.70096 0.70584 0.71139 0.71737 0.72453 Alpha virt. eigenvalues -- 0.72857 0.73706 0.74742 0.75244 0.75568 Alpha virt. eigenvalues -- 0.76962 0.77417 0.78417 0.78821 0.80237 Alpha virt. eigenvalues -- 0.80739 0.81128 0.82098 0.82498 0.82864 Alpha virt. eigenvalues -- 0.83409 0.84011 0.84302 0.84630 0.86563 Alpha virt. eigenvalues -- 0.87050 0.87293 0.87522 0.88181 0.88827 Alpha virt. eigenvalues -- 0.89092 0.89280 0.89923 0.90361 0.90772 Alpha virt. eigenvalues -- 0.91068 0.91581 0.92055 0.92865 0.93390 Alpha virt. eigenvalues -- 0.94118 0.95331 0.95477 0.96025 0.97334 Alpha virt. eigenvalues -- 0.97798 0.98040 0.99023 1.00248 1.01231 Alpha virt. eigenvalues -- 1.02237 1.03000 1.03791 1.04481 1.04999 Alpha virt. eigenvalues -- 1.05630 1.06973 1.07442 1.08552 1.09149 Alpha virt. eigenvalues -- 1.11535 1.13767 1.14572 1.15313 1.15685 Alpha virt. eigenvalues -- 1.18014 1.18763 1.18933 1.20823 1.21916 Alpha virt. eigenvalues -- 1.23458 1.23971 1.25259 1.26598 1.27567 Alpha virt. eigenvalues -- 1.28429 1.29102 1.29725 1.30064 1.32091 Alpha virt. eigenvalues -- 1.33124 1.34329 1.35976 1.36820 1.37299 Alpha virt. eigenvalues -- 1.38371 1.38860 1.39623 1.40123 1.41076 Alpha virt. eigenvalues -- 1.42198 1.42932 1.43469 1.43730 1.44150 Alpha virt. eigenvalues -- 1.44510 1.45470 1.46807 1.47378 1.48059 Alpha virt. eigenvalues -- 1.48590 1.49290 1.49665 1.51269 1.52580 Alpha virt. eigenvalues -- 1.52718 1.53916 1.55644 1.56609 1.56842 Alpha virt. eigenvalues -- 1.57241 1.57447 1.58057 1.58652 1.60313 Alpha virt. eigenvalues -- 1.62677 1.65260 1.66565 1.69015 1.69728 Alpha virt. eigenvalues -- 1.70351 1.71002 1.71797 1.75010 1.75842 Alpha virt. eigenvalues -- 1.76455 1.77495 1.78930 1.79705 1.81523 Alpha virt. eigenvalues -- 1.82033 1.82604 1.84177 1.84677 1.84803 Alpha virt. eigenvalues -- 1.85969 1.86054 1.86845 1.87390 1.89289 Alpha virt. eigenvalues -- 1.90543 1.91160 1.91489 1.92099 1.93557 Alpha virt. eigenvalues -- 1.94051 1.95789 1.95921 1.96768 1.97096 Alpha virt. eigenvalues -- 1.98128 1.98158 1.98814 2.00032 2.00764 Alpha virt. eigenvalues -- 2.00974 2.01407 2.01752 2.02311 2.03653 Alpha virt. eigenvalues -- 2.04622 2.05133 2.05523 2.06039 2.07154 Alpha virt. eigenvalues -- 2.08088 2.09297 2.10195 2.10646 2.11939 Alpha virt. eigenvalues -- 2.13227 2.14515 2.14919 2.15644 2.15812 Alpha virt. eigenvalues -- 2.18195 2.18924 2.19434 2.20942 2.22032 Alpha virt. eigenvalues -- 2.22689 2.23255 2.24172 2.26439 2.27227 Alpha virt. eigenvalues -- 2.28405 2.29516 2.30649 2.30775 2.31450 Alpha virt. eigenvalues -- 2.32116 2.32674 2.33547 2.33735 2.35346 Alpha virt. eigenvalues -- 2.37176 2.38163 2.39107 2.40363 2.41073 Alpha virt. eigenvalues -- 2.41850 2.41962 2.42717 2.43496 2.44111 Alpha virt. eigenvalues -- 2.45120 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0.518931 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000112 -0.000002 0.471994 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000196 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004619 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004756 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000178 -0.000000 -0.000000 -0.000000 0.000000 0.000065 42 H 0.000000 0.000004 0.001182 -0.000010 0.000000 0.001410 43 H -0.000000 -0.000001 0.000003 -0.000008 -0.000000 0.000543 37 38 39 40 41 42 1 S -0.027747 0.000020 -0.000000 -0.000000 0.000093 -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 0.007234 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002742 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000075 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000249 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003508 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.035776 9 N 0.004084 0.000021 0.000001 -0.000003 0.014644 -0.000004 10 N 0.000000 -0.000000 0.000550 0.000538 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001774 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.386194 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027131 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001208 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000204 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 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000125 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000194 21 C -0.000065 0.000000 0.000000 -0.000000 -0.000030 0.001002 22 C 0.002019 -0.000002 -0.000000 0.000000 -0.000284 0.000287 23 C 0.361582 0.004752 0.000005 0.000001 0.000595 -0.000000 24 C -0.003966 -0.010709 -0.000165 -0.000161 -0.010695 0.000000 25 C -0.006091 -0.034356 0.002524 0.002696 -0.038908 0.000000 26 C 0.002622 0.372853 -0.025841 0.000527 0.004262 -0.000000 27 C 0.000125 -0.030041 0.379114 0.003663 0.000503 -0.000000 28 C -0.000000 0.003334 -0.039460 -0.040330 0.003459 0.000000 29 C 0.000003 0.000553 0.003597 0.379720 -0.032969 -0.000000 30 C -0.000199 0.004385 0.000578 -0.026011 0.378127 -0.000000 31 C 0.000000 -0.000196 -0.004619 -0.004756 -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 0.001182 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 0.000065 0.001410 37 H 0.465084 0.001672 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001672 0.538756 -0.003998 0.000015 -0.000125 0.000000 39 H -0.000000 -0.003998 0.516874 -0.000124 0.000014 0.000000 40 H 0.000000 0.000015 -0.000124 0.517926 -0.003944 -0.000000 41 H -0.000007 -0.000125 0.000014 -0.003944 0.520643 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.495497 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018573 43 1 S 0.000048 2 F -0.000000 3 F 0.000301 4 O 0.000002 5 H 0.000125 6 N -0.000139 7 N 0.000270 8 N -0.041967 9 N -0.000003 10 N 0.000000 11 C 0.000149 12 C 0.000851 13 C 0.387725 14 C -0.040928 15 C 0.005566 16 C -0.000080 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000058 21 C -0.003489 22 C -0.000064 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 0.000003 34 H -0.000008 35 H -0.000000 36 H 0.000543 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018573 43 H 0.508835 Mulliken charges: 1 1 S 0.341345 2 F -0.300328 3 F -0.290248 4 O -0.587423 5 H 0.379711 6 N -0.520857 7 N -0.337410 8 N -0.283297 9 N -0.502354 10 N -0.513006 11 C 0.221346 12 C 0.285112 13 C -0.093604 14 C 0.296597 15 C -0.132817 16 C -0.135661 17 C 0.324195 18 C -0.174795 19 C -0.125484 20 C 0.335577 21 C -0.155968 22 C 0.086772 23 C -0.390935 24 C 0.249433 25 C 0.065653 26 C -0.154302 27 C -0.112291 28 C 0.041916 29 C -0.106409 30 C -0.146980 31 C 0.257896 32 H 0.176787 33 H 0.199651 34 H 0.173652 35 H 0.174630 36 H 0.207472 37 H 0.200888 38 H 0.153066 39 H 0.170951 40 H 0.170243 41 H 0.164736 42 H 0.185767 43 H 0.200774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341345 2 F -0.300328 3 F -0.290248 4 O -0.207713 6 N -0.520857 7 N -0.337410 8 N -0.283297 9 N -0.502354 10 N -0.513006 11 C 0.398133 12 C 0.484763 13 C 0.292937 14 C 0.296597 15 C -0.132817 16 C 0.037991 17 C 0.324195 18 C -0.000165 19 C -0.125484 20 C 0.335577 21 C 0.051503 22 C 0.086772 23 C -0.190046 24 C 0.249433 25 C 0.065653 26 C -0.001236 27 C 0.058660 28 C 0.041916 29 C 0.063834 30 C 0.017756 31 C 0.257896 Electronic spatial extent (au): = 99976.9823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1083 Y= -4.7845 Z= -2.7028 Tot= 6.3133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.7726 YY= -244.9336 ZZ= -294.0216 XY= 24.7706 XZ= 31.3422 YZ= -68.6120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 74.4700 YY= -12.6910 ZZ= -61.7790 XY= 24.7706 XZ= 31.3422 YZ= -68.6120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -952.2399 YYY= -4776.8355 ZZZ= -6236.8017 XYY= -171.8501 XXY= -1176.5480 XXZ= -1073.1061 XZZ= -141.0185 YZZ= -2918.2252 YYZ= -2079.4840 XYZ= 293.8072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7350.1291 YYYY= -70913.4027 ZZZZ= -115969.7261 XXXY= -6770.6682 XXXZ= -3842.2414 YYYX= -6550.3201 YYYZ= -37219.4601 ZZZX= -2568.1087 ZZZY= -58037.0500 XXYY= -10486.0134 XXZZ= -12151.3641 YYZZ= -38921.1988 XXYZ= -8110.2681 YYXZ= 1013.2159 ZZXY= -230.5961 N-N= 2.865732565529D+03 E-N=-9.837082376093D+03 KE= 1.742174741232D+03 ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Apr 2 08:29:20 2023. Job cpu time: 1 days 13 hours 50 minutes 0.3 seconds. Elapsed time: 0 days 9 hours 28 minutes 14.6 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 26 Scr= 1